@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/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595> 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 "Victor Larignon" ] ;
    dct:description """dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

""" ;
    dct:identifier "https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595" ;
    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/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#sample> ;
    dct:title "13C nuclear magnetic resonance spectroscopy (13C NMR)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#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:0000595 a schema1:DefinedTerm ;
    schema1:name "13C nuclear magnetic resonance spectroscopy" .

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

<https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#spectrum> .

<https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#measurement> a chmo:0000595,
        prov:Activity .

<https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#sample_compound> ;
    dct:relation [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC(c1nc2ccccc2nc1c1cc(cc2c1[nH]c1c2cc(cc1c1nc2ccccc2nc1C(C)C)C(C)(C)C)C(C)(C)C)C" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C42H45N5" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC(c1nc2ccccc2nc1c1cc(cc2c1[nH]c1c2cc(cc1c1nc2ccccc2nc1C(C)C)C(C)(C)C)C(C)(C)C)C" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C42H45N5/c1-23(2)35-39(45-33-17-13-11-15-31(33)43-35)29-21-25(41(5,6)7)19-27-28-20-26(42(8,9)10)22-30(38(28)47-37(27)29)40-36(24(3)4)44-32-16-12-14-18-34(32)46-40/h11-24,47H,1-10H3" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
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        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C42H45N5" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
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                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "MZBRYSDIDZMVHT-UHFFFAOYSA-N" ] ;
    dct:title "evaluated sample" .

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        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595#measurement> .

<https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> a foaf:Organization ;
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<https://www.chemotion-repository.net/inchikey/MZBRYSDIDZMVHT-UHFFFAOYSA-N/CHMO0000595> a foaf:Document .

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    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" .