360 results about "Chemical structure" patented technology

The invention belongs to the field of microbial natural product pesticides, and particularly discloses a polyketone compound as well as a preparation method and application thereof. The compound disclosed by the invention is prepared from a fermentation crude extract of a strain of tobacco endophytic fungus Aspergillus japonicus TE-739D, and the compound disclosed by the invention is prepared from the fermentation crude extract of the tobacco endophytic fungus Aspergillus japonicus TE-739D. The chemical structure of the compound is identified through a modern spectroscopy technology, such as a high resolution mass spectrum HRESIMS and a superconducting nuclear magnetic resonance spectrum NMR, and the compound is named as japonidiene C. The invention further discloses a preparation method of the compound. The polyketone compound japondiene C has an obvious insecticidal activity on 2-instar larvae of spodoptera frugiperda, and can be used for preventing and treating the second instar larvae of the spodoptera frugiperda.

The invention relates to a brand-new microbial natural metabolite, namely Fcl-8, which is derived from a fermentation solution of Xenorhabdius budapestensis XBD8, and is characterized in that the Fcl-8 is a new microbial natural metabolite, namely Fcl-8, which is derived from the fermentation solution of the Xenorhabdius budapestensis XBD8. The purified Fcl-8 is a snow white flocculent crystal and is very easy to dissolve in water, and the solid state of the purified Fcl-8 is as shown in Figure 1. The chemical structural formula of the Fcl-8 is as shown in a figure 2, the chemical formula is C57H102N14O12, the molecular weight is 1175.78744, and the typical secondary mass spectrum information of the Fcl-8 is as shown in a figure 3. The Fcl-8 is derived from a microbial natural metabolite, is novel in structure and high in biological activity, and has very high potential to be developed into a novel biopesticide.

The invention relates to the technical field of medical informatics, in particular to a method for determining a drug code, which comprises the following steps of: acquiring a specification text, a chemical structure, an active component and target information, and integrating into task input; respectively extracting a molecular topological vector and a semantic topological vector based on topological coherence, injecting the molecular topological vector and the semantic topological vector into a sparse high-dimensional super-vector, and mapping the sparse high-dimensional super-vector into a continuous vector through binding transformation; generating a preliminary code by using a generative neural network combining diffusion denoising and a converter, and calculating a super-dimensional residual error; constructing a causal model in the pharmacological knowledge graph, and outputting a correction code after residual error calibration; the joint probability variance is evaluated through Monte Carlo discarding, and automatic confirmation, manual recheck or anti-fact search are realized through two-stage threshold values; and writing the combined super vector, the final code and the variance into an experience library, and optimizing the generation network and the causal model at the same time by using a hierarchical Bayesian near-end strategy. According to the invention, the extrapolation capability and interpretability of new drugs are considered, the coding accuracy is obviously improved, and the labor cost is reduced.

The invention discloses a preparation method and application of a metal covalent organic framework material, and the prepared metal covalent organic framework material can be used for adsorption separation of elemental iodine pollutants and shows excellent iodine adsorption capacity and rate. According to the preparation method, 1H-pyrazole-4-formaldehyde and copper nitrate trihydrate are subjected to a solvothermal reaction to prepare a copper ion ring trinuclear metal complex with an aldehyde group, and the copper ion ring trinuclear metal complex and 1, 3, 5-tri (4-aminophenyl) benzene are further subjected to a Schiff base reaction to prepare the metal covalent organic framework material containing copper ions. According to the metal covalent organic framework material disclosed by the invention, copper ion active adsorption sites in a chemical structure are also retained while a developed microporous structure is maintained, and the interaction strength of pore channels to iodine is remarkably enhanced, so that the iodine adsorption rate and capacity are remarkably improved. The preparation method is simple, convenient, universal and high in controllability, and large-scale production and manufacturing of the metal covalent organic framework adsorption material can be achieved.

The invention discloses an enzyme catalysis constant kcat prediction method and system based on multi-modal feature fusion, and the method comprises the steps: S1, obtaining an enzyme-substrate pair which comprises an amino acid sequence of a target enzyme and a chemical structure expression of a corresponding substrate; s2, inputting the amino acid sequence into a pre-trained protein language model, and carrying out average pooling treatment on hidden layer state vectors of amino acid residues in the sequence by the protein language model to obtain enzyme feature vectors for representing functional features of enzyme; s3, on the basis of the chemical structure representation of the substrate, coding the chemical structure through the set radius parameter and bit length parameter by adopting an extended connectivity chemical fingerprint algorithm to obtain a substrate feature vector for representing the structural features of the substrate; s4, splicing the enzyme feature vector and the substrate feature vector to obtain a fused feature vector; and S5, inputting the fusion feature vector into a random forest regression model, and outputting a predicted value of the catalytic constant kcat of the enzyme-substrate pair.

The invention discloses an organic silicon cooling liquid and a preparation method thereof, the chemical structural formula of the organic silicon cooling liquid is shown in the following formula (1), (2), (3) or (4), and the organic silicon cooling liquid is prepared by mixing micro-molecular siloxane containing methoxy or ethyoxyl and a single silicon hydrogen reagent containing long-chain alkyl in a solvent and carrying out condensation reaction under the action of a catalyst. Experimental results show that compared with existing organic silicon cooling liquid, the organic silicon cooling liquid has excellent thermal stability, the overall performance of the organic silicon cooling liquid cannot be affected by low polymers or high polymers generated in the reaction process, and the organic silicon cooling liquid has good repeatability in production; the organic silicon cooling liquid has an exact molecular structure, is a single compound, and can be applied to liquid cooling in the fields of data centers and the like, so that the application range of organic silicon molecules with exact structures is expanded; in addition, the preparation method of the organic silicon cooling liquid is simple in post-treatment and relatively low in energy consumption, so that the organic silicon cooling liquid has a wide application prospect.

The invention provides a task processing method based on intermolecular interaction, a training method based on intermolecular interaction and a device thereof. Based on a connecting edge formed between a first node in the first molecular graph and a second node in the second molecular graph, respectively performing embedding feature representation on the first node and the second node to obtain a first node embedding feature and a second node embedding feature; identifying a first action node feature and a second action node feature; based on the first action node feature and the second action node feature, determining target substructures in chemical structures indicated by the first molecular graph and the second molecular graph respectively; the task matched with the first molecule and the second molecule is a regression task, and performing regression prediction on the target substructures corresponding to the first molecule graph and the second molecule graph to obtain a processing result; the task matched with the first molecule and the second molecule is a classification task, classification is carried out based on the target substructures corresponding to the first molecule graph and the second molecule graph, and a classification result is obtained.

The invention relates to a method for measuring thermodynamic parameters of a corrosion product under zinc injection, which comprises the following steps: detecting the characteristic peak position of the corrosion product through Raman spectrum, comparing with a standard Raman spectrum database to obtain the chemical structure of the corrosion product, calibrating the peak intensity of a standard sample, and obtaining the concentration of the corrosion product according to the relationship between the peak intensity and the concentration of the standard sample. The conductivity of the coolant containing the corrosion product is detected through alternating current conductivity, and the ionization constant of the corrosion product is obtained in combination with concentration information provided by the Raman spectrum. According to the invention, the thermodynamic parameters of the corrosion product under the chemical condition of zinc injection water can be measured in situ, including the chemical structure, concentration and equilibrium constant of the corrosion product, and the problem of lack of the thermodynamic parameters of the corrosion product under the current chemical condition of zinc injection water is solved; and a foundation is laid for accurate prediction of the corrosion product deposition law and model development under the zinc injection water chemical condition.

A compound having a ligand LA of Formula I,is disclosed. In Formula I, ring B is a 5-membered or 6-membered ring; K is a direct bond, O, or S; X is O, S, Se, NR, CRR′, SiRR′, or GeRR′; R1 and R2 are each independently selected from a variety of substituents; each R, R′, RA, and RB is independently hydrogen or a substituent; LA is coordinated to a metal M selected from Os, Ir, Pd, Pt, Cu, Ag, or Au by the dashed lines; any two adjacent of R1, R2, R, R′, RA, or RB can be joined or fused to form a ring, with the proviso that when ring B is a 6-membered ring, two RB substituents are not joined to form a fused 6-membered aromatic ring. Organic light emitting devices, consumer products, formulations, and chemical structures containing the compounds are also disclosed.

The invention discloses a measurement and evaluation method and system for double analysis of the aging state of a cable, and belongs to the technical field of nondestructive testing of the insulation state of electrical equipment, and the method comprises the steps: obtaining a broadband dielectric spectrum of a corresponding aging sample in any aging period, and constructing low-frequency dielectric loss data related to a plurality of aging samples; obtaining group data of a standard measurement sample corresponding to any aging sample, and constructing oxidation data about a plurality of standard measurement samples; acquiring a dielectric spectrum space charge distribution diagram based on the low-frequency dielectric loss data, and acquiring an oxidation product concentration thermodynamic diagram based on the oxidation data; obtaining an aging grading result based on the low-frequency dielectric loss data and the oxidation data; and outputting a three-dimensional aging measurement evaluation report based on the dielectric spectrum space charge distribution diagram, the oxidation product concentration thermodynamic diagram and the aging grading result. According to the measurement and evaluation method and system for double analysis of the aging state of the cable, accurate quantification of the aging degree is achieved by synchronously analyzing the dielectric response and the chemical structure change.

The invention discloses a preparation method and application of near-infrared fluorescent dye DOM-O for acute alcoholic liver injury detection. The specific chemical structural formula of the near-infrared fluorescent dye DOM-O is shown in the specification. The near-infrared fluorescent dye prepared by the invention has excellent fluorescence imaging performance, can realize specific fluorescence imaging diagnosis of the acute alcoholic liver injury, and provides an imaging dye with application prospect for early detection and clinical diagnosis of the acute alcoholic liver injury.

The application provides a method for synthesizing triaminotriphenylmethane, which does not need to use a solvent, uses N,N'-dibenzylaniline and trialkoxymethane as synthetic raw materials, and makes N,N'-dibenzylaniline and trialkoxymethane undergo a Friedel-Crafts alkylation reaction, so as to avoid the generation of 2,4',4"-triaminotriphenylmethane isomers in a traditional synthesis method by using the steric effect of two benzyl protective groups, thereby obtaining 4,4',4"-tri(N,N'-dibenzylaminophenyl)methane with high selectivity. 4,4',4"-tri(N,N'-dibenzylaminophenyl)methane is further subjected to a debenzylation reaction under neutral conditions to form triaminotriphenylmethane. According to the chemical structural formula of the target product, the benzyl group as the protective group of the amino group is reduced under a neutral environment, and the benzyl group is removed, and the formed byproduct is only toluene, which not only ensures the high yield and high selectivity of the target product, but also is very beneficial to obtaining high-purity 4,4',4"-triaminotriphenylmethane, and conforms to the principle of green chemistry.

An ambipolar molecule, a preparation method thereof, and an application thereof are described. The chemical structure general formula of the ambipolar molecule provided by this application is represented by formula I.where R includes a Lewis base group, X1, X2, X3, X4, and X5 each include at least one of a hydrogen atom and a halogen atom, X1, X2, X3, X4, and X5 are not simultaneously hydrogen, and n is an integer greater than or equal to 1. The ambipolar molecule of this application simultaneously possesses a Lewis acid group and a Lewis base group, enabling it to passivate two types of defects at perovskite grain boundaries, namely undercoordinated anions and undercoordinated cations. Thus, when used in perovskite materials, such an ambipolar molecule can significantly improve the conversion efficiency and stability of perovskite.

The method comprising obtaining a chromatogram of the sample, obtaining associated mass spectral data for each chromatogram peak of the plurality of chromatogram peaks, predicting fragments of each candidate chemical structure of a first plurality of candidate chemical structures, identifying a m / z ratio of at least one unique fragment of each candidate chemical structure of the first plurality of candidate chemical structures and, for one or more of the candidate chemical structure(s) of the first plurality of candidate chemical structures, assigning the candidate chemical structure to a chromatogram peak of the plurality of chromatogram peaks based on identifying one or more m / z peak(s) in the associated mass spectral data of the chromatogram peak at m / z ratio(s) corresponding to the m / z ratio(s) of the at least one unique fragment(s) of the candidate chemical structure. At least two of the candidate chemical structures of the first plurality of candidate chemical structures are candidate isomers. At least one of the assigned candidate chemical structure(s) is one of the candidate isomers.

The present application relates to ferroelectric nematic liquid crystal (FNLC) compounds characterized by chemical structures having electron donor–acceptor chromophores connected via linkers. The compounds have a general structure of A1–L1–A2–L2–(Ax–Ly)n–B, where A and B are aryl or heteroaryl groups, and L are linkers selected to promote spontaneous polar alignment in the nematic phase. The FNLCs enable enhanced second-order nonlinear optical properties and electro-optic coefficients (r33), with values exceeding, e.g., 30 pm / V in some embodiments. The FNLC compounds also exhibit absorption maxima above 400 nm, indicating extended π-conjugation and strong intramolecular charge transfer. The present application also includes compositions and mixtures of such compounds, which may form glassy ferroelectric nematic phases suitable for integration into nonlinear optical devices.

The invention discloses an in-situ acetylation-co-crystallization method and application of the in-situ acetylation-co-crystallization method in organic molecular structure determination, and the in-situ acetylation-co-crystallization method comprises the following steps: synthesizing a cyclic trinuclear silver (I) complex as a crystallization partner, and carrying out an in-situ acetylation reaction in an organic molecular sample, after the reaction is completed, adding a crystallization partner for co-crystallization; the application of the in-situ acetylation-co-crystallization method in the determination of the organic molecular structure comprises the following steps: preparing a co-crystal from an organic molecule to be detected through the in-situ acetylation-co-crystallization method, collecting crystallographic data of the co-crystal, and analyzing to obtain a crystal structure of an acetylation product of the organic molecule to be detected; and determining the chemical structure and the spatial configuration of the to-be-detected organic molecule according to the crystal structure of the to-be-detected organic molecule acetylation product. The method can be used for structure determination of a series of acetylated organic molecules such as alcohols, phenols, amines and the like.

A copolymer containing a repeating structural unit A1 represented by general formula (1) and a repeating structural unit A2 represented by general formula (2). (In formula (1) and formula (2), R1 is hydrogen or methyl, A1 is a chemical structure having an alkoxysilyl group at a terminal, and A2 is a chemical structure having a group other than an alkoxysilyl group at a terminal that generates a hydroxyl group by acid dissociation)

The invention provides an inhibitor near-infrared fluorescent probe targeting fibroblast activation protein, a preparation method and application thereof, and belongs to the field of biotechnology and medicine preparation. The chemical structural formula of the inhibitor near-infrared fluorescent probe is shown as a formula (1), a targeting part, a near-infrared fluorophore and fatty diacid in an existing radiopharmaceutical for targeting fibroblast activating protein are innovatively coupled, and the novel fibroblast activating protein inhibitor near-infrared fluorescent probe is developed. The probe can be rapidly distributed and specifically enriched in tumor tissues, and meanwhile, due to the fact that blood removal is slowed down, fluorescence signals in tumors are remarkably enhanced and detained for a long time, so that an excellent tumor and background signal ratio is obtained, and good biological safety is shown under the effective working concentration.

The invention relates to the technical field of tobacco chemical analysis, in particular to a multistage mass spectrometry identification method for chemical structures of sucrose esters in tobacco and tobacco products, which comprises the following steps: crushing and extracting a tobacco product sample; carrying out solid-liquid separation and filtration to obtain a liquid to be detected; separating the liquid to be detected by adopting hydrophilic interaction chromatography; performing triple quadrupole-ion trap tandem mass spectrometry analysis on the components separated in the step S2 by adopting an electrospray ion source in a positive ion mode to sequentially obtain mass spectrometry information of parent ions, daughter ions and grandchild ions; and determining the chemical structure of the sucrose ester based on the mass spectrum information of the parent ion, the daughter ion and the grandchild ion measured in the step S3. According to the method, complex pretreatment steps are not needed, sucrose esters with different configurations can be identified more efficiently, interference can be effectively eliminated, and substituent group structure information of a low-content target object can be scientifically confirmed.

To provide an insilico toxicity risk evaluation method in which high prediction accuracy is compatible with the explicitness of a prediction basis.SOLUTION: A machine learning model for predicting the intensity of the toxicity risk of a chemical substance by an information processing system is constructed using a molecular descriptor based on a chemical structure and inchemico or invitro test data, the prediction result of the toxicity risk intensity output by the information processing system by the machine learning model is used as an index of similarity specific to toxicity, and the toxicity risk is evaluated by a Reed-Acros method based on the similarity by the index.SELECTED DRAWING: Figure 1

The divisional application provides a method for breaking and forming a tetravalent uranium photocatalytic carbon-carbon bond, which comprises the following steps: dissolving a tetravalent uranium catalyst with a molecular formula of L-U (NO3) 3 (OMe) in an organic solvent in an environment of-40 DEG C to 80 DEG C under the conditions of inert gas and blue light with a light source of 440-450 nm; and then adding olefin with a chemical structural formula shown in the specification and cyclic alcohol with a chemical structural formula shown in the specification for reaction to obtain a product. According to the forming method, tetravalent uranium serves as a photocatalyst, olefin which is almost not reacted originally reacts with cyclic alcohol with ring tension, the conversion rate of the reaction is increased, the conversion rate can reach 99% at most, and the excellent yield and the high atom economy are achieved.

The invention discloses an enzyme-activated fluorescent molecular precursor as well as a preparation method and application thereof. The enzyme-activated fluorescent molecular precursor has a chemical structure as shown in a formula I which is described in the specification. The invention develops an enzyme-activated fluorescent molecular precursor which can be used for real-time imaging of tumors by targeting exogenous enzyme to the tumors and specifically activating a probe at the tumors; according to the invention, the exogenous enzyme is introduced as an activation trigger, and normal cells do not have the exogenous enzyme, so that the problem of co-expression of the endogenous enzyme in non-tumor tissues can be avoided, background fluorescence signals can be reduced to the greatest extent, and the imaging specificity and accuracy are remarkably improved.

The invention belongs to the technical field of medicinal chemistry, and particularly relates to a quinoxaline compound as well as a preparation method and application thereof. Specifically, the quinoxaline compound provided by the invention is screened by adopting virtual screening and pharmacophore modes, is novel in structure, has relatively good inhibitory activity on MELK, and solves the problem of insufficient development of an existing MELK inhibitor that the activity is not ideal enough, the chemical structure is not diversified enough and the like.

The invention discloses an imidazolyl BODIPY derivative viscosity fluorescent probe with an aggregation-induced fluorescence enhancement (AIEE) effect and application thereof, the imidazolyl BODIPY derivative viscosity fluorescent probe is realized by the following method: taking a 2-formaldehyde BODIPY derivative (I), diphenyl ethanedione and aniline as raw materials, and carrying out Debus-Radziszewski imidazole synthesis reaction under the catalytic action of ammonium acetate, and the chemical structural formula of the imidazolyl BODIPY derivative viscosity fluorescent probe is as shown in formula (II). The preparation method is simple in reaction step, mild in reaction condition, simple and convenient to separate and purify and high in yield; the fluorescent probe has an aggregation-induced fluorescence enhancement effect, has high responsiveness to viscosity, can be used for detecting viscosity change in a solution and cells, and can provide an effective detection method for researching physiological action of viscosity in cells.

The application discloses a pyridine cation mitochondrial fluorescent probe, the chemical name of the probe is 4-(8-dimethylamino-5-benzocoumarin)-methylpyridine iodine salt, and the chemical structural formula is shown as formula (I). The application further discloses application of the fluorescent probe in labeling or imaging display of mitochondrial distribution or morphology in living cells and in long-range tracking display of mitochondria in living cells and imaging display of nucleoli in cells. Experiments prove that the labeled mitochondrial fluorescent probe has high light bleaching resistance and a high fluorescence quantum yield, can realize long-range tracking of mitochondria in living cells, and can label fixed nucleoli in cells. It is indicated that the fluorescent probe has potential application and development value in the fields of fluorescent probes and tissue imaging, and has a wide application prospect.

The invention relates to the technical field of chemiluminescence probes, in particular to a synthesis method and application of a boron dipyrromethene framework near-infrared two-region chemiluminescence probe based on X-ray activation, and the chemical structural formula of the chemiluminescence probe is shown in the specification. A novel BODIPY compound which is high in quantum yield and has a strong or narrow emission band is used as a chemiluminescence substrate for a core framework, a core framework of an electron withdrawing group with longer emission wavelength, an electron donating group and two molecules with larger wavelength overlap ratio are subjected to one-time CERT effect to be efficiently combined into a single molecule, and 1,050 nm chemiluminescence which is higher than 970 nm is emitted.

The invention provides a pAKT-targeted small molecule compound, a PET molecular probe precursor, a PET molecular probe and a preparation method and application of the PET molecular probe. The PET molecular probe disclosed by the invention is a radioactive probe which is modified on the basis of a chemical structure of a medicine Caprivastib (AZD5363) and is marked by 68Ga and is targeted to pAKT. According to the probe, structural modification is carried out on Capivasertib, the area, combined with PKA, of Capivasertib is changed, precursor molecules combined with pAKT in a high-specificity mode are obtained, and the precursor molecules are further researched, developed and modified into the radioactive probe targeting pAKT capable of being used for PET imaging. The probe has relatively low abdominal nonspecific uptake, can effectively distinguish tumors with high expression and low expression of pAKT in vivo, and can predict and early evaluate the response condition of the tumors to a PI3K / AKT pathway related inhibitor. Therefore, the probe has a very strong clinical application prospect, on one hand, the probe can be used for analyzing the expression quantity of pAKT in tumor tissues; on the other hand, the probe can also be used for predicting and early evaluating the effect of the PI3K / AKT pathway related inhibitor in anti-tumor treatment.

A device may receive, by the computer system, a digital chemical structure for each of a plurality of ligand-drug conjugate compounds. A device may calculate by said one or more processors, an aggregation number for each of said plurality of ligand-drug conjugate compounds. A device may rank, by the computer system, at least a portion of said plurality of ligand-drug conjugate compounds based on said aggregation number. A device may identify, by the computer system, a plurality of low aggregation ligand-drug conjugate compounds based on said ranking, wherein said plurality of low aggregation ligand-drug conjugate compounds is a portion of said plurality of ligand-drug conjugate compounds having an aggregation number indicative of a predicted molecular aggregation lower than the predicted molecular aggregation of a remaining ligand-drug conjugate compounds within said plurality of ligand-drug conjugate compounds.

The invention discloses a fluorescent pigment compound as well as a preparation method and application thereof. The chemical structural formula of the fluorescent pigment compound is shown in the specification. Wherein n is an integer from 2 to 6, and R1 and R2 are respectively and independently selected from C1-C3 alkyl groups. By introducing 4-tert-butylphenyl and tert-butylsilane ether chains, the compound has excellent solubility, film-forming property, high fluorescence quantum yield (gt, 95%) and light stability (retention rate gt, 90% after ultraviolet irradiation for 500 hours). The preparation method is simple, is suitable for a solution processing technology, and can be widely applied to the fields of OLEDs, light conversion adhesive films, fluorescence sensing, biological imaging and the like.