26 results about "Reactive center" patented technology

The invention relates to an inverse synthesis route planning method and system based on a multi-modal large model, and belongs to the technical field of chemical synthesis and artificial intelligence crossing. The method comprises the following specific steps: firstly, extracting three-dimensional molecular structure characteristics of a target product through a molecular encoder, and aligning the three-dimensional molecular structure characteristics with text modals of molecules; secondly, reasoning a possible reaction mechanism and a reaction type, and reducing an inverse synthesis search space; secondly, splitting a target product into reasonable synthesis subunits through structured marking and vocabulary expansion, data-driven atomic assignment learning and reaction center recognition and activity prediction; finally, SMILES representations and reaction paths of the reactants are generated. According to the method, the accuracy and interpretability of inverse synthesis path planning can be improved, and a new technical means is provided for automation and intellectualization in the fields of new drug development, material design and the like.

The invention belongs to the technical field of analysis and detection, and relates to a device and a method for measuring the content of biuret in a urea hydrolysis reaction system. An outlet of the urea solution preparation tank is respectively connected with an inlet of the urea hydrolysis reactor and an inlet of the constant-temperature water bath; a drain outlet of the urea hydrolysis reactor is connected with an inlet of the cooling device; the cooling device outlet is connected with the constant-temperature water bath kettle inlet; an ethanol inlet and a nitrogen inlet are formed in the constant-temperature water bath kettle; an outlet of the constant-temperature water bath is connected with a first inlet of the reaction center; an online spectrophotometer is arranged in the reaction center; a second inlet of the reaction center is connected with an outlet of the multi-channel switching valve; a plurality of inlets of the multi-channel switching valve are respectively connected with an alkaline potassium sodium tartrate solution reagent bottle, a copper sulfate solution reagent bottle and a demineralized water reagent bottle. The online accurate measurement of the biuret concentration in the urea hydrolysis system is realized, and the technical problems of low efficiency and many interference factors of the traditional offline detection are effectively solved.

This invention discloses a deep defluorination agent and its application method, specifically relating to the field of defluorination agents (GMS-FS series products). It includes a valence-state switching active phase, a reaction interface building component, a dynamic electronic regulation component, and a structure adjustment and protection component. The valence-state switching active phase provides a reversible valence-state transition reaction center, achieving specific capture of fluoride ions through an electron trapping effect when interacting with them. The reaction interface building component forms a polar gradient interface layer on the surface of the defluorination agent, guiding fluoride ions to migrate towards the active center and locally enrich them, thereby improving defluorination efficiency. By constructing a rare metal valence-state switching active phase with La2O3 and UO2 as its core, combined with a polar gradient interface guiding layer and a dynamic electronic regulation mechanism, preferential migration and specific capture of fluoride ions are induced in a multi-ion coexistence environment, achieving stable deep defluorination under high salinity and highly competitive ion conditions.

The invention provides a covalent organic framework multi-claw acyl chloride suture membrane based on secondary amine sites as well as a preparation method and application thereof, and relates to the technical field of water treatment. A secondary amine site exposed in a covalent organic framework membrane skeleton is used as a reaction active center, and a multi-claw cross-linking agent with multiple acyl chloride functional groups is introduced, so that the multi-claw cross-linking agent is subjected to a directional amidation reaction between membrane layers, and a multi-point covalent stitching effect between nanosheets is realized. According to the covalent organic framework multi-claw acyl chloride suture membrane, interlayer defects are remarkably reduced, the pore channel structure is more regular, the excellent salt interception performance is achieved, the multi-claw covalent suture method is high in universality, easy and convenient to operate and high in repair degree, the membrane structure stability is remarkably improved, and the application prospect is wide. A good strategy is provided for application of the covalent organic framework membrane in salt interception in water treatment, and the application prospect is good.

The present invention relates to an inverse synthesis route planning method and system based on a multimodal large model, belonging to the cross - technical field of chemical synthesis and artificial intelligence. The specific steps of this method are as follows: First, extract the three - dimensional molecular structure features of the target product through a molecular encoder and align them with the text modality of the molecule; Second, infer possible reaction mechanisms and reaction types to narrow the inverse synthesis search space; Then, split the target product into reasonable synthon units through structured tagging and vocabulary expansion, data - driven atom assignment learning, and reaction center identification and activity prediction; Finally, generate the SMILES representation of the reactants and the reaction path. The present invention can improve the accuracy and interpretability of inverse synthesis path planning, providing new technical means for the automation and intelligence in fields such as new drug development and material design.

The invention discloses a composite curing agent, a pMDI composite adhesive, a shaving board and a preparation method of the composite curing agent, relates to the technical field of manufacturing of curing agents for wood, and solves the problems of uncontrollable reaction rate and insufficient bonding strength. The curing agent is prepared by compounding an amino polyol intermediate, a polyethylene glycol derivative and a delayed catalyst. The invention also discloses a preparation method of the curing agent. A delayed amino reaction site is constructed through accurate regulation and control of an amine value, a hydroxyl-amino-carboxyl three-gradient reaction center is constructed, sequential control of a stage I (hydroxyl pre-crosslinking), a stage II (amino main crosslinking) and a stage III (interface bonding) is realized, and a three-stage spontaneous gradient curing reaction is formed. Through precise design of a chemical structure level and sequential control of reaction kinetics, on the premise that the performance of the pMDI adhesive is not sacrificed, the working life is remarkably prolonged, the bonding efficiency and the plate quality are improved, and an economical and feasible technical scheme is provided for formaldehyde-free production of shaving boards.

The invention discloses a preparation method of an organic acid-modified antibacterial and antioxidant cotton fiber, comprising the following steps: (1) taking a certain amount of cotton fiber for standby use; (2) soaking the cotton fiber in a sodium hydroxide aqueous solution for alkalization, reacting the cotton fiber at 30-40° C. for 10-20 min, so that the alcoholic hydroxyl groups form alcohol anions, thereby increasing the reactive centers in the cellulose structure; (3) adjusting the temperature to 50-70° C., adding 5-chlorosalicylic acid, and carrying out an etherification reaction for 1-6 h, so that the halogen is removed and an ether bond is formed between the cellulose and the alkali cellulose; (4) after the reaction is completed, taking out the cotton fiber for washing and drying; and (5) obtaining the organic acid-modified antibacterial and antioxidant cotton fiber. The salicylic acid-modified antibacterial cotton fiber provided by the present invention can exhibit long-lasting excellent antibacterial properties while maintaining the inherent morphology and structure, and has good anti-inflammatory and antioxidant effects and biosafety.

Embodiments of the present application disclose a kind of inverse synthesis method, device, electronic equipment and storage medium, belong to computer technology field.The method comprises: in the molecular graph of target product, the reaction center of target product is determined;Based on reaction center, the molecular graph of target product is segmented, and the molecular graph of at least one structural unit is obtained;At least one structural unit molecular graph is converted into connection tree;Based on the connection tree of each structural unit, the target node of each structural unit is determined;The target node of each structural unit is added on the connection tree of each structural unit, and the connection tree of the reactant corresponding to each structural unit is obtained, wherein the reactant is the substance for synthesizing target product.The method can process the connection tree of structural unit, obtain the connection tree of reactant, the processing flow is relatively simple, even if the molecular structure of target product is relatively complex, it is still applicable, so the processing efficiency of the method is higher, and the scope of application is wider.

Disclosed herein is are methods of preventing, reducing or inhibiting a viral or immune disorder, comprising administering to a subject at risk or that has acquired a viral or immune disorder an effective amount of a composition comprising a polypeptide derived from a reactive center loop of a serine protease inhibitor or a biologically active variant thereof, wherein the subject has not been administered antibiotics within at least one day of administering the composition. Also disclosed are compositions and kits for preventing, reducing or inhibiting a viral or immune disorder.

The invention discloses an accordion-shaped MBene material and a preparation method thereof, belongs to the technical field of material engineering, and solves the problem that the application efficiency of an MBene material in the prior art is not ideal enough. The method comprises the following steps: stirring and reacting 10-100 parts by mass of MBene powder and 10-100 parts by mass of an intercalation solution at room temperature, collecting a precipitate, and purifying to obtain the accordion-shaped MBene material. According to the accordion-shaped MBene material provided by the invention, morphological structures of the MBene material are stacked into an accordion-shaped wrinkle structure, so that the specific surface area of the material is remarkably increased. The increase of the specific surface area means more edge sites and surface active sites, and the sites can be used as reaction centers to improve the performance of the material in catalysis, sensing and other applications.

The application of flower-shaped alumina microspheres in the catalytic transfer hydrogenation of furfural to furfuryl alcohol belongs to the fields of nanomaterials and catalysis. The flower-shaped alumina microspheres utilize ionic surfactants as structure-directing agents and sodium aluminate as the aluminum source; amides are added as precipitants, and the resulting precursor is then calcined. The microsphere preparation process is mild and simple. In the catalytic transfer hydrogenation reaction, the flower-shaped alumina microspheres achieve highly selective conversion of furfural to furfuryl alcohol without the need for precious metals as reactive centers. Furthermore, the reaction does not use molecular hydrogen as a hydrogen source, resulting in low equipment requirements and promising application prospects.

The invention relates to the technical field of catalysts, in particular to a polycentric metal multi-quaternary ammonium salt bifunctional porphyrin complex catalyst based on a cyclophosphazene framework and a preparation method and application thereof.The catalyst comprises the cyclophosphazene framework, the cyclophosphazene framework is connected with a metalloporphyrin complex LA and a quaternary ammonium salt group LB through phosphorus atoms, according to the catalyst, the distance between a reaction active center and a cocatalyst is shortened and fixed, the reaction activity is greatly improved, the catalyst is particularly suitable for the reaction of propylene oxide and carbon dioxide, and the catalyst has excellent catalytic activity (TOF / h <-1 >) which can reach 106 orders of magnitude when being used for telomerization synthesis of carbon dioxide-based polyol. The number of metal centers of the complex and the number of quaternary ammonium salts can be accurately adjusted, so that catalysts with different reaction activities are obtained. The complex can be used for catalytically preparing polyhydric alcohols with ultrahigh activity while maintaining high selectivity at a high temperature.

The application provides a chemical reaction graph representation learning method and system based on reaction center modeling, and relates to the technical field of molecular representation learning. Chemical reaction data samples are acquired, and reactant molecular graphs and product molecular graphs are constructed; the reactant molecular graphs and the product molecular graphs are respectively input into a shared graph encoder to obtain corresponding graph-level representations and atom-level representations, and reaction-level relationship description information is encoded into relationship embedding to obtain a reaction-level relationship learning target; multi-task training of the encoder is performed on a reaction-level relationship learning task, a masked atom prediction task and a three-dimensional geometry denoising task; in the deployment stage, a reaction center local representation is extracted and constructed based on the trained encoder; global reaction representation and the reaction center local representation are fused to obtain a center-aware chemical reaction graph representation, which is input into a task prediction module to obtain a chemical reaction prediction result. Therefore, the representation capability of tasks such as chemical reaction classification, reaction condition prediction and reaction yield prediction is improved.

This invention discloses a calcium-rich biochar-enhanced dual-reaction-center Fenton-like catalyst. This system utilizes calcium-rich biochar as a solid-phase ligand, inorganic aluminum as the main crystal, and copper as a dopant. The introduction of calcium-rich biochar further enhances the redox interaction between electron-rich and electron-deficient regions caused by the electronegativity differences of the metal atoms. This system also leverages the key performance advantages of the calcium-rich biochar carrier, such as its abundant surface organic functional groups, well-developed pore structure, and the electron transport-promoting properties of the calcium carbonate component, to maximize the treatment of heavy metal-organic complexes in industrial wastewater.

The present invention relates to methods of producing antimicrobial coatings on biomaterial substrates. The methods comprise: a) applying an inert plasma directly to a biomaterial substrate for about 1-5 minutes at a discharge power of about 60-100 watts, thereby producing an activated biomaterial, b) exposing the activated biomaterial to air for about 50 to about 100 minutes to generate hydroperoxide, hydroxyl, and / or peroxide reactive centers on the activated biomaterial, and c) placing the air-exposed activated biomaterial into an ammonium monomer solution with a concentration of about 20-50% (w / v) to induce graft polymerization, thereby initiating a free-radical surface grafting at reactive centers.

Disclosed herein is are methods of preventing, reducing or inhibiting a viral or immune disorder, comprising administering to a subject at risk or that has acquired a viral or immune disorder an effective amount of a composition comprising a polypeptide derived from a reactive center loop of a serine protease inhibitor or a biologically active variant thereof, wherein the subject has not been administered antibiotics within at least one day of administering the composition. Also disclosed are compositions and kits for preventing, reducing or inhibiting a viral or immune disorder.

The present application relates to the field of catalyst, in particular to a modified alpha-alumina carrier, a preparation method thereof, a silver catalyst and application thereof, the modified alpha-alumina carrier is prepared from a precursor mixture by forming, drying, calcining, reducing, sulfidizing and purging in sequence; the precursor mixture comprises the following components: component a: alpha-Al2O3 trihydrate; component b: pseudo monohydrate Al2O3; component c: heavy alkali earth metal compound; component d: mineralizer; component e: copper element and / or copper-containing compound; component f: tungsten element and / or tungsten-containing compound; component g: binder; component h: optional water. The carrier has high specific surface area and strength, and has more large pores. The silver catalyst prepared from the modified alpha-alumina is beneficial to the dispersion of reactive centers, improves the catalytic performance of the active centers, and is beneficial to the desorption of products. The catalyst is applied to the reaction process of ethylene oxidation to produce ethylene oxide, and the activity and selectivity are improved.

The application discloses a TEMPO immobilized catalyst, a preparation method thereof and application of the TEMPO immobilized catalyst in benzoin oxidation reaction. In view of the problems that TEMPO is difficult to be recycled, TEMPO is prone to be lost in the existing immobilization mode, and the structure of a catalytic base material is unstable, etc., a TEMPO immobilized catalyst is prepared by reacting a dialdehyde trisphenyl (monomer I) with TEMPO with a monomer II with a labile methylene through a condensation reaction, a reaction center (TEMPO) of which is covalently immobilized on a catalyst framework, and the TEMPO immobilized catalyst has the characteristics of small deactivation rate, good stability, high activity, and simple filtration recycling and reuse.

The invention relates to a preparation method of an MIL-88B (Fe) composite material and application of the MIL-88B (Fe) composite material in photocatalytic nitrogen reduction. The field focuses on preparation of metal organic framework derived materials and photocatalytic conversion technologies. MIL-88B (Fe) is adopted as a core catalyst, the composite material MIL-88B (Fe)-coated FexSy is successfully prepared through in-situ vulcanization by a rapid and simple electro-deposition vulcanization method, the MIL-88B (Fe)-coated FexSy serves as a vulcanization framework, more reaction sites are provided for in-situ growth of the FexSy, and variable valence metal Fe serves as a reaction center for reducing nitrogen into ammonia products. Meanwhile, the FexSy grows uniformly on the metal frame by using an electro-deposition method, and the bonding force between the compounds is stronger and more stable. Under a solid-liquid reaction condition, after 2 hours of light treatment, the SMFe-5 composite material shows excellent photocatalytic performance, nitrogen is successfully reduced to NH4 < + >, and the yield of NH4 < + > is up to 73.08 [mu] mol.g <-1 >, which is about more than 7 times of that of a single MIL-88B (Fe) catalyst and more than 4 times of that of a single FexSy catalyst.

The invention discloses a similar organic reaction retrieval method, which comprises the following steps of: constructing an organic chemical reaction formula recall vectorization database which comprises reaction formula identifiers, reaction type marks of reaction formulas, reaction center characteristics of each stage and reaction formula component molecular characteristics; constructing an organic chemical reaction formula recall auxiliary database, wherein the database comprises additional data items, except reaction formulas, associated with reaction formula identifiers; a target reaction formula is obtained, and reaction type marks of the target reaction formula, chemical fingerprints of all stages of reaction centers and molecular characteristics of reaction formula components are obtained; retrieving in an organic chemical reaction formula recall vectorization database through a preset similarity algorithm on the basis of the reaction type mark of the target reaction formula, the characteristics of each stage of reaction center and the molecular characteristics of reaction formula components to obtain a reaction formula identifier matched with the reaction formula; extracting associated additional data items from an organic chemical reaction formula recall auxiliary database according to the reaction formula identifier of the matched reaction formula; and sorting the matched reaction equations according to a preset rule, and outputting a specified number of similar reaction equations.

The invention relates to an iron oxyhydroxide nanodot / coralline carbon nitride bifunctional catalyst, a preparation method and application. The catalyst is of a coralline structure, a side branch extends from a main body, the branch diameter of the catalyst is about 100 nm, the length of the main body can reach 1-2 microns, and the catalyst is densely arranged. The preparation method of the catalyst comprises the following steps: synthesizing CCN by using hydrothermal and calcining methods, and then preparing the FeOOH quantum dot / CCN composite catalyst by using a template-free and additive-free in-situ coprecipitation technology. According to the method, FeOOH nano-dots are loaded on CCN, a double-reaction-center catalytic system with a synergistic effect is designed, a photocatalytic reaction center takes CCN as a main part, a Fenton reaction center takes FeOOH as a main part, a photocatalytic reaction and a Fenton reaction are carried out at the same time, and the photoreaction degradation performance is enhanced.

The invention discloses an inverse synthesis method and device of a ring formation reaction, electronic equipment and a storage medium, and aims to solve the problems that a general inverse synthesis model is low in prediction precision of the ring formation reaction and cannot accurately capture a unique mechanism of the ring formation reaction, the method comprises the following steps: collecting and processing multi-source chemical reaction data to obtain an initial data set; the method comprises the following steps: analyzing and identifying a ring formation reaction by adopting a minimum ring system, screening a special data set, generating an aligned SMILES sequence through a reaction center offset type maximum common substructure alignment algorithm, constructing a data enhancement basic set, pre-training a model by utilizing general data on the basis of an OpenNMT framework, and constructing a ring formation reaction special model through fine tuning, so as to weight Top-k index evaluation, and finally, constructing a ring formation reaction model. A heterogeneous interface is constructed to realize bidirectional data interaction between an interaction interface and a special model, and the inverse synthesis prediction precision of the ring formation reaction is improved.

The invention discloses an XC-72 loaded PtCu composite catalyst and a preparation method and application thereof, and belongs to the field of electrochemistry, XC-72 carbon black is dissolved in DMF, ultrasonic stirring is performed for 1 min, and a solution A is obtained; taking a precursor platinum salt and a precursor copper salt, putting the precursor platinum salt and the precursor copper salt into a reaction kettle, transferring the solution A into the reaction kettle, and stirring for 20 minutes to obtain a solution B; taking glucose and CTAB (cetyltrimethyl ammonium bromide) into the solution B, stirring for 2-3 hours to obtain a solution C, heating for 32 hours at 160 DEG C, washing for 4 times with ethanol, and performing vacuum drying for 8 hours at 60 DEG C to obtain a target material, and by regulating and controlling the molar ratio of Pt to Cu precursors, taking the glucose as a reducing agent and taking the CTAB as a dispersing agent, inhibiting agglomeration of PtCu nanoparticles on the surface of an XC-72 carbon black carrier, and promoting uniform loading of the PtCu nanoparticles under the interface modification effect of the CTAB, the composite material is prepared. The number of active sites on the surface of the catalyst is increased, a reaction center is provided for catalytic reaction, and catalytic efficiency is improved.

The invention relates to the technical field of synthesis of phosphoramidite monomers, and discloses a modified phosphoramidite monomer and a synthesis method thereof. The modified phosphoramidite monomer is 3-({[bis (prop-2-yl) amino] {[(2R, 3R, 4S)-2-[({[bis (4-methoxyphenyl)] phenylmethyl} oxy) methyl]-4-(2, 5, 8, 11, 14-pentaoxaheptacarbon-16-alkyn-1-yloxy) tetrahydrofuran-3-yl] oxy} phosphoalkyl} oxy) propionitrile. A functional module of the modified phosphoramidite monomer is alkynyl and can be connected with different types of azide. The alkynyl is located at the tail end of a long PEG chain, is far away from a reaction center in the synthesis process, and tolerates acidic and oxidation conditions in oligonucleotide and DNA synthesis. The alkynyl essence is located at the 2 '-site of ribose, is located in a standard A-type DNA / RNA double-helix large groove, has small influence on hybridization stability and is easy to contact with macromolecules.

The invention relates to the technical field of chemical toxicity assessment, and particularly discloses a chemical non-animal toxicity assessment method, device and equipment and a storage medium thereof. Environmental response coding; multi-granularity representation construction is carried out; mechanism perception characterization learning; carrying out risk controlled amplification and hierarchical prediction; performing calibration and scene aggregation; according to the method, key structures and reaction centers related to toxicology are directly extracted through mechanism fragment recognition, so that the evaluation process is established on the basis of an internal mechanism of molecular toxicity generation instead of depending on a global fingerprint similarity threshold value. Therefore, the actual reactivity and risk source of molecules can be reflected more truly. Environmental reaction codes are incorporated into the process, a parent and a transformant thereof are automatically generated and evaluated, dynamic changes of chemicals under actual exposure conditions can be simulated, and toxicity underestimation or deviation caused by neglecting metabolism / environmental action in a traditional method is avoided.

A systematic pipeline is used to extract catalytically active pockets of the most diverse enzyme class—hydrolases, from the PDB database. A process extracts the 38029 hydrolase reactive centers (RC) and collates them into a publicly accessible active site collection (actiome; RC-Hydrolase). The process includes 128M pairwise shape comparisons across RC-Hydrolase using CADSEEK 3D Shape Search Engine to end up with 155,329 instances presented in a available, visually interactive dataset. Allowing comparisons of enzyme reactive centers across functional spaces (EC classification numbers) enables identification of enzyme backbones which can be minimally mutated to accommodate more than one type of catalytic activity to aid rational design of multifunctional enzymes. Such versatile enzyme backbones is leveraged by latest diffusion-based protein design models to design a library of structurally stable multifunctional enzyme pockets. Design of a bifunctional protease-nuclease shown as an example opens up a novel computational recipe for enzyme engineering.