@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@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/GYZQZKRFMRAJKA-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 "Peter Bäuerle" ] ;
    dct:description """dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

""" ;
    dct:identifier "https://doi.org/10.14272/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001150" ;
    dct:issued "2025-11-20"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2025-11-23"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001150#sample> ;
    dct:title "1H--1H correlation spectroscopy (1H-1H COSY)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001150> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/GYZQZKRFMRAJKA-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/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001150#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001150#spectrum> .

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

<https://doi.org/10.14272/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001150#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <https://doi.org/10.14272/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001150#sample_compound> ;
    dct:relation [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C78H100N2S6Si2" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C78H100N2S6Si2/c1-15-23-31-55-57(33-25-17-3)75(83-65(55)49-51-87(9,10)11)67-45-47-69(81-67)77-61(37-29-21-7)59(35-27-19-5)73(85-77)63-43-41-53-39-40-54-42-44-64(80-72(54)71(53)79-63)74-60(36-28-20-6)62(38-30-22-8)78(86-74)70-48-46-68(82-70)76-58(34-26-18-4)56(32-24-16-2)66(84-76)50-52-88(12,13)14/h39-48H,15-38H2,1-14H3" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCc1c(sc(c1CCCC)c1ccc(s1)c1sc(c(c1CCCC)CCCC)C#C[Si](C)(C)C)c1ccc2c(n1)c1nc(ccc1cc2)c1sc(c(c1CCCC)CCCC)c1ccc(s1)c1sc(c(c1CCCC)CCCC)C#C[Si](C)(C)C" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "GYZQZKRFMRAJKA-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C78H100N2S6Si2/c1-15-23-31-55-57(33-25-17-3)75(83-65(55)49-51-87(9,10)11)67-45-47-69(81-67)77-61(37-29-21-7)59(35-27-19-5)73(85-77)63-43-41-53-39-40-54-42-44-64(80-72(54)71(53)79-63)74-60(36-28-20-6)62(38-30-22-8)78(86-74)70-48-46-68(82-70)76-58(34-26-18-4)56(32-24-16-2)66(84-76)50-52-88(12,13)14/h39-48H,15-38H2,1-14H3" ],
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            dct:title "assigned IUPACChemicalFormula" ;
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                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCc1c(sc(c1CCCC)c1ccc(s1)c1sc(c(c1CCCC)CCCC)C#C[Si](C)(C)C)c1ccc2c(n1)c1nc(ccc1cc2)c1sc(c(c1CCCC)CCCC)c1ccc(s1)c1sc(c(c1CCCC)CCCC)C#C[Si](C)(C)C" ],
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                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "GYZQZKRFMRAJKA-UHFFFAOYSA-N" ] ;
    dct:title "evaluated sample" .

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        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/GYZQZKRFMRAJKA-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/GYZQZKRFMRAJKA-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" .