@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/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146> 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--13C heteronuclear single quantum coherence (1H-13C HSQC)

""" ;
    dct:identifier "https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146" ;
    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/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#sample> ;
    dct:title "1H--13C heteronuclear single quantum coherence (1H-13C HSQC)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#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:0001146 a schema1:DefinedTerm ;
    schema1:name "1H–13C heteronuclear single quantum coherence" .

<https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#spectrum> .

<https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#measurement> a chmo:0001146,
        prov:Activity .

<https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#sample_compound> ;
    dct:relation [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "COC1(OC)C(=C(C(=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "TVLCMVFZPYWNLB-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "TVLCMVFZPYWNLB-UHFFFAOYSA-N" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "COC1(OC)C(=C(C(=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C79H62N4O2" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C79H62N4O2" ] ;
    dct:title "evaluated sample" .

<https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146#measurement> .

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

<https://www.chemotion-repository.net/inchikey/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001146> 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" .

