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Bioschemas chemical reaction mockup
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| { | |
| "@context": "https://schema.org", | |
| "@type": "Study", | |
| "@id": "https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-UWHQATUHQV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ", | |
| "identifier": "CCR-33542", | |
| "dct:conformsTo": { | |
| "@type": "CreativeWork", | |
| "@id": "https://bioschemas.org/types/Study/0.3-DRAFT" | |
| }, | |
| "url": "https://www.chemotion-repository.net/inchikey/reaction/SA-FUHFF-UHFFFADPSC-UWHQATUHQV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ", | |
| "author": [ | |
| { | |
| "@type": "Person", | |
| "identifier": "0000-0002-0567-6291", | |
| "familyName": "Hałaczkiewicz", | |
| "givenName": "Miro", | |
| "affiliation": { | |
| "@type": "Organization", | |
| "name": "Organic Chemistry, Universität Kaiserslautern, Germany" | |
| } | |
| }, | |
| { | |
| "@type": "Person", | |
| "identifier": "0000-0002-4013-5757", | |
| "familyName": "Manolikakes", | |
| "givenName": "Georg", | |
| "affiliation": { | |
| "@type": "Organization", | |
| "name": "Department of Chemistry, RPTU Kaiserslautern-Landau, Germany" | |
| } | |
| }, | |
| { | |
| "@type": "Person", | |
| "familyName": "Kelm", | |
| "givenName": "Harald", | |
| "affiliation": { | |
| "@type": "Organization", | |
| "name": "Department of Chemistry, RPTU Kaiserslautern-Landau, Germany" | |
| } | |
| } | |
| ], | |
| "publisher": { | |
| "@type": "Organization", | |
| "name": "chemotion-repository" | |
| }, | |
| "provider": { | |
| "@type": "Organization", | |
| "name": "chemotion-repository" | |
| }, | |
| "keywords": "chemical reaction: structures conditions", | |
| "citation": [ | |
| { | |
| "@type": "CreativeWork", | |
| "name": "A Enamide‐Based Diastereoselective Synthesis of Isoindolo[2,1‐\n \u003ci\u003ea\u003c/i\u003e\n ]quinolin‐11(5\n \u003ci\u003eH\u003c/i\u003e\n )‐ones with Three Contiguous Stereogenic Centers", | |
| "author": "Halaczkiewicz, Miro and Kelm, Harald and Manolikakes, Georg", | |
| "url": "https://doi.org/10.1002/ejoc.202201318" | |
| } | |
| ], | |
| "datePublished": "2023-05-22", | |
| "dateCreated": "2023-05-19", | |
| "about": { | |
| "@type": "BioChemEntity", | |
| "additionalType": "Reaction", | |
| "dct:conformsTo": { | |
| "@type": "CreativeWork", | |
| "@id": "https://bioschemas.org/types/BioChemEntity/0.7-RELEASE-2019_06_19" | |
| }, | |
| "identifier": "Short-RInChIKey=SA-FUHFF-MXNBXEFODB-UWHQATUHQV-IJBSPGDEAC-NUHFF-NUHFF-NUHFF-ZZZ", | |
| "description": "2-(p-tolyl)isoindoline-1,3-dione (2.00 g, 8.43 mmol, 1.00 equiv) were dissolved in THF:MeOH (9:1 (v/v), 21 mL) and cooled to 0 °C. Sodium borohydride (319 mg, 8.43 mmol, 1.00 equiv) was added, and the reaction was stirred at 0 °C for 2 h. The reaction was quenched by the addition of 1M aq. HCl (adjusted to a final pH = 4). The organic layer was separated, and the aqueous phase was extracted with DCM (3x 10 mL). The combined organic layers were dried over Na2SO4, filtered and the solvents were evaporated under reduced pressure. Purification of the crude residue by column chromatography (n-hexane:EtOAc 9:1 -\u0026gt; 7:3) afforded 3-hydroxy-2-(p-tolyl)isoindolin-1-one (1.85 g, 7.73 mmol, 92% yield) as colorless solid.", | |
| "hasBioChemEntityPart": [ | |
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| "@type": "ChemicalSubstance", | |
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| "@id": "https://bioschemas.org/types/ChemicalSubstance/0.3-RELEASE-2019_09_02" | |
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| "hasBioChemEntityPart": { | |
| "@type": "MolecularEntity", | |
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| "@type": "CreativeWork", | |
| "@id": "https://bioschemas.org/types/MolecularEntity/0.3-RELEASE-2019_09_02" | |
| }, | |
| "name": "1", | |
| "inChI": "InChI=1S/C15H11NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3", | |
| "inChIKey": "MXNBXEFODBPXBQ-UHFFFAOYSA-N", | |
| "iupacName": "2-(4-methylphenyl)isoindole-1,3-dione", | |
| "molecularFormula": "C15H11NO2", | |
| "molecularWeight": { | |
| "@type": "QuantitativeValue", | |
| "value": 237.25, | |
| "unitCode": "http://purl.obolibrary.org/obo/NCIT_C73721", | |
| "unitText": "Gram per Mole" | |
| }, | |
| "smiles": "CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O", | |
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| "@type": "DefinedTerm", | |
| "name": "starting material role", | |
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| "name": "Allotrope Merged Ontology Suite", | |
| "url": "http://purl.allotrope.org/voc/afo/merged-OLS/REC/2019/05/10" | |
| }, | |
| "@id": "AFRL:0000420" | |
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| "weight": { | |
| "@type": "QuantitativeValue", | |
| "value": 2000.046, | |
| "unitCode": "http://purl.obolibrary.org/obo/UO_0000022", | |
| "unitText": "milligram" | |
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| "amount": { | |
| "@type": "QuantitativeValue", | |
| "value": 8.430, | |
| "unitCode": "http://purl.obolibrary.org/obo/UO_0000040", | |
| "unitText": "millimole" | |
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| "equivalent": { | |
| "@type": "QuantitativeValue", | |
| "value": 1.000, | |
| "unitText": "equivalent" | |
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| "@type": "ChemicalSubstance", | |
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| "@id": "https://bioschemas.org/types/ChemicalSubstance/0.3-RELEASE-2019_09_02" | |
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| "hasBioChemEntityPart": { | |
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| "@id": "https://bioschemas.org/types/MolecularEntity/0.3-RELEASE-2019_09_02" | |
| }, | |
| "name": "2", | |
| "inChI": "InChI=1S/BH4.Na/h1H4;/q-1;+1", | |
| "inChIKey": "YOQDYZUWIQVZSF-UHFFFAOYSA-N", | |
| "iupacName": "sodium;boranuide", | |
| "molecularFormula": "BH4Na", | |
| "molecularWeight": { | |
| "@type": "QuantitativeValue", | |
| "value": 37.84, | |
| "unitCode": "http://purl.obolibrary.org/obo/NCIT_C73721", | |
| "unitText": "Gram per Mole" | |
| }, | |
| "smiles": "[BH4-].[Na+]", | |
| "chemicalRole": { | |
| "@type": "DefinedTerm", | |
| "name": "reactant role", | |
| "url": "http://purl.allotrope.org/ontologies/role#AFRL_0000231", | |
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| "name": "Allotrope Merged Ontology Suite", | |
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| }, | |
| "@id": "AFRL:0000231" | |
| }, | |
| "weight": { | |
| "@type": "QuantitativeValue", | |
| "value": 318.928, | |
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| "unitText": "milligram" | |
| }, | |
| "amount": { | |
| "@type": "QuantitativeValue", | |
| "value": 8.430, | |
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| "unitText": "millimole" | |
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| "equivalent": { | |
| "@type": "QuantitativeValue", | |
| "value": 1.000, | |
| "unitText": "equivalent" | |
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| }, | |
| { | |
| "@context": "https://schema.org", | |
| "@type": "ChemicalSubstance", | |
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| }, | |
| "@id": "https://dx.doi.org/10.14272/UWHQATUHQVAVJT-UHFFFAOYSA-N.1", | |
| "identifier": "CRS-33548", | |
| "url": "https://www.chemotion-repository.net/inchikey/UWHQATUHQVAVJT-UHFFFAOYSA-N.1", | |
| "image": "https://www.chemotion-repository.net/images/samples/46ca1f9eb064ba5385c77eef86ae0f8f7303e3b23453056f155e5e75cc3c3ea7fe9d6d05117ca55a6dc760ebe5f6863fa3c9de071fc8e39edf550fc31d5c8988.svg", | |
| "description": "", | |
| "hasBioChemEntityPart": { | |
| "@type": "MolecularEntity", | |
| "dct:conformsTo": { | |
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| "@id": "https://bioschemas.org/types/MolecularEntity/0.3-RELEASE-2019_09_02" | |
| }, | |
| "name": "3", | |
| "inChI": "InChI=1S/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3", | |
| "inChIKey": "UWHQATUHQVAVJT-UHFFFAOYSA-N", | |
| "iupacName": "3-hydroxy-2-(4-methylphenyl)-3H-isoindol-1-one", | |
| "molecularFormula": "C15H13NO2", | |
| "molecularWeight": { | |
| "@type": "QuantitativeValue", | |
| "value": 239.27, | |
| "unitCode": "http://purl.obolibrary.org/obo/NCIT_C73721", | |
| "unitText": "Gram per Mole" | |
| }, | |
| "smiles": "CC1=CC=C(C=C1)N2C(C3=CC=CC=C3C2=O)O", | |
| "chemicalRole": { | |
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| "name": "product role", | |
| "url": "http://purl.allotrope.org/ontologies/role#AFRL_0000360", | |
| "inDefinedTermSet": { | |
| "@type": "DefinedTermSet", | |
| "name": "Allotrope Merged Ontology Suite", | |
| "url": "http://purl.allotrope.org/voc/afo/merged-OLS/REC/2019/05/10" | |
| }, | |
| "@id": "AFRL:0000360" | |
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| "weight": { | |
| "@type": "QuantitativeValue", | |
| "value": 1850.000, | |
| "unitCode": "http://purl.obolibrary.org/obo/UO_0000022", | |
| "unitText": "milligram" | |
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| "amount": { | |
| "@type": "QuantitativeValue", | |
| "value": 7.732, | |
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| "unitText": "millimole" | |
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| "@type": "QuantitativeValue", | |
| "value": 0.92 | |
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| "@id": "https://bioschemas.org/types/MolecularEntity/0.3-RELEASE-2019_09_02" | |
| }, | |
| "name": "4", | |
| "inChI": "InChI=1S/CH4O/c1-2/h2H,1H3", | |
| "inChIKey": "OKKJLVBELUTLKV-UHFFFAOYSA-N", | |
| "iupacName": "methanol", | |
| "molecularFormula": "CH4O", | |
| "molecularWeight": { | |
| "@type": "QuantitativeValue", | |
| "value": 32.042, | |
| "unitCode": "http://purl.obolibrary.org/obo/NCIT_C73721", | |
| "unitText": "Gram per Mole" | |
| }, | |
| "smiles": "CO", | |
| "chemicalRole": { | |
| "@type": "DefinedTerm", | |
| "name": "solvent role", | |
| "url": "http://purl.allotrope.org/ontologies/role#AFRL_0000269", | |
| "inDefinedTermSet": { | |
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| "name": "Allotrope Merged Ontology Suite", | |
| "url": "http://purl.allotrope.org/voc/afo/merged-OLS/REC/2019/05/10" | |
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| "@id": "AFRL:0000269" | |
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| "value": 2.000, | |
| "unitCode": "http://purl.obolibrary.org/obo/UO_0000098", | |
| "unitText": "milliliter" | |
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| "value": 0.1, | |
| "unitText": "equivalent" | |
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| "@id": "https://bioschemas.org/types/MolecularEntity/0.3-RELEASE-2019_09_02" | |
| }, | |
| "name": "5", | |
| "inChI": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2", | |
| "inChIKey": "WYURNTSHIVDZCO-UHFFFAOYSA-N", | |
| "iupacName": "oxolane", | |
| "molecularFormula": "C4H8O", | |
| "molecularWeight": { | |
| "@type": "QuantitativeValue", | |
| "value": 72.11, | |
| "unitCode": "http://purl.obolibrary.org/obo/NCIT_C73721", | |
| "unitText": "Gram per Mole" | |
| }, | |
| "smiles": "C1CCOC1", | |
| "chemicalRole": { | |
| "@type": "DefinedTerm", | |
| "name": "solvent role", | |
| "url": "http://purl.allotrope.org/ontologies/role#AFRL_0000269", | |
| "inDefinedTermSet": { | |
| "@type": "DefinedTermSet", | |
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| "url": "http://purl.allotrope.org/voc/afo/merged-OLS/REC/2019/05/10" | |
| }, | |
| "@id": "AFRL:0000269" | |
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| "volume": { | |
| "@type": "QuantitativeValue", | |
| "value": 19.000, | |
| "unitCode": "http://purl.obolibrary.org/obo/UO_0000098", | |
| "unitText": "milliliter" | |
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| "@type": "QuantitativeValue", | |
| "value": 0.9, | |
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| ], | |
| "additionalProperty": [ | |
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| "@type": "PropertyValue", | |
| "name": "dissolving", | |
| "propertyID": "CHMO:0002773", | |
| "description": "1, 4, 5", | |
| "disambiguatingDescription": "1" | |
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| { | |
| "@type": "PropertyValue", | |
| "name": "dissolving temperature", | |
| "value": { | |
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| "value": 25, | |
| "unitCode": "http://purl.obolibrary.org/obo/UO_0000027" | |
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| { | |
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| "name": "stirring", | |
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| "description": "1, 4, 5, 2", | |
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| { | |
| "@type": "PropertyValue", | |
| "name": "Duration of stirring", | |
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| { | |
| "@type": "PropertyValue", | |
| "name": "Temperature of stirring", | |
| "value": { | |
| "@type": "QuantitativeValue", | |
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| }, | |
| { | |
| "@type": "PropertyValue", | |
| "name": "sample quenching", | |
| "description": "+HCl", | |
| "disambiguatingDescription": "3" | |
| }, | |
| { | |
| "@type": "PropertyValue", | |
| "name": "extraction", | |
| "propertyID": "CHMO:0001577", | |
| "description": "+CH2Cl2", | |
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| { | |
| "@type": "PropertyValue", | |
| "name": "sample drying", | |
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| "description": "+Na2SO4", | |
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| { | |
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| "name": "column chromatography", | |
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| "description": "+n-Hexane, +CH3COOC2H5", | |
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| } | |
| ] | |
| } | |
| } |
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