@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix cheminf: <http://semanticscience.org/resource/CHEMINF_> .
@prefix chmo: <http://purl.obolibrary.org/obo/CHMO_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix ns1: <http://qudt.org/schema/qudt/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

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    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus" ;
            dct:title "DCAT-AP-PLUS" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Claudine Herlan" ] ;
    dct:description "dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    dct:identifier "https://doi.org/10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR" ;
    dct:issued "2024-09-07"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-02"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "Chemotion - Repository " ] ;
    dct:subject <https://doi.org/10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR#sample> ;
    dct:title "1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/10-14272-cokmbpoibwkrdb-mtmgmadnsa-n-1hnmr" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR#measurement> .

chmo:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

cheminf:000018 a schema1:DefinedTerm ;
    schema1:name "SMILES" .

cheminf:000042 a schema1:DefinedTerm ;
    schema1:name "molecular formula" .

cheminf:000059 a schema1:DefinedTerm ;
    schema1:name "InChiKey" .

cheminf:000107 a schema1:DefinedTerm ;
    schema1:name "IUPAC name" .

cheminf:000113 a schema1:DefinedTerm ;
    schema1:name "InChi" .

cheminf:000217 a schema1:DefinedTerm ;
    schema1:name "exact mass descriptor" .

<https://doi.org/10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/137321247> a prov:Entity ;
    dct:relation [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C30H46N4O5/c1-7-9-11-22-26(35)32-23(18-20-13-15-21(16-14-20)39-30(4,5)6)27(36)33-25(19(3)8-2)29(38)34-17-10-12-24(34)28(37)31-22/h13-16,19,22-25H,7-12,17-18H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t19?,22-,23-,24+,25-/m0/s1" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChIKey" ;
            prov:value "COKMBPOIBWKRDB-MTMGMADNSA-N" ],
        [ a cheminf:000107,
                prov:Entity ;
            dct:title "assigned IUPAC name" ;
            prov:value "(3~{S},6~{S},9~{S},12~{R})-3-butan-2-yl-9-butyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone" ],
        [ a ns1:Quantity,
                cheminf:000217 ;
            dct:title "exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "542.7100399999997"^^xsd:float ],
        [ a cheminf:000042,
                prov:Entity ;
            dct:title "assigned molecular formula" ;
            prov:value "C30H46N4O5" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)OC(C)(C)C)C(CC)C" ] .

<https://www.chemotion-repository.net/inchikey/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR> a foaf:Document .

<https://doi.org/10.14272/COKMBPOIBWKRDB-MTMGMADNSA-N/1HNMR#sample> a prov:Entity ;
    dct:hasPart <https://pubchem.ncbi.nlm.nih.gov/compound/137321247> ;
    dct:title "evaluated sample" .