@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 prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ],
        [ a dct:Standard ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "Laura Holzhauer" ] ;
    dct:description """dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

""" ;
    dct:identifier "https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150" ;
    dct:issued "2025-08-20"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2025-12-03"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/sample> ;
    dct:title "1H--1H correlation spectroscopy (1H-1H COSY)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/analysis> .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

<http://purl.allotrope.org/ontologies/process#AFP_0003618> a schema1:DefinedTerm ;
    schema1:name "peak identification" .

chmo:0000800 a schema1:DefinedTerm ;
    schema1:name "spectrum" .

chmo:0001150 a schema1:DefinedTerm ;
    schema1:name "1H–1H correlation spectroscopy" .

<https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/spectrum> .

<https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/measurement> a chmo:0001150,
        prov:Activity .

<https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/sample> a prov:Entity ;
    dct:relation [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "RPMXSKZSEMPEBN-UHFFFAOYSA-N" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C60H59BrN4" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "RPMXSKZSEMPEBN-UHFFFAOYSA-N" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "Brc1ccc2c(c1)nc(c(n2)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "Brc1ccc2c(c1)nc(c(n2)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C60H59BrN4" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3" ] .

<https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150/measurement> .

<https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> a foaf:Organization ;
    foaf:name "Chemotion - Repository " .

<https://www.chemotion-repository.net/inchikey/RPMXSKZSEMPEBN-UHFFFAOYSA-N/CHMO0001150> a foaf:Document .

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

cheminf:000037 a schema1:DefinedTerm ;
    schema1:name "IUPACChemicalFormula" .

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

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