@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix chemdcatap: <https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/> .
@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 sio: <http://semanticscience.org/resource/SIO_> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/UPMQNWKRPRCIKT-LJAQVGFWSA-N/CHMO0001146> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description """dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

""" ;
    dct:identifier "https://doi.org/10.14272/UPMQNWKRPRCIKT-LJAQVGFWSA-N/CHMO0001146" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/UPMQNWKRPRCIKT-LJAQVGFWSA-N/CHMO0001146#sample> ;
    dct:title "1H--13C heteronuclear single quantum coherence (1H-13C HSQC)" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/UPMQNWKRPRCIKT-LJAQVGFWSA-N/CHMO0001146#measurement> .

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

chmo:0001146 a schema1:DefinedTerm ;
    schema1:name "1H–13C heteronuclear single quantum coherence" .

<https://doi.org/10.14272/UPMQNWKRPRCIKT-LJAQVGFWSA-N/CHMO0001146#measurement> a chmo:0001146,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/UPMQNWKRPRCIKT-LJAQVGFWSA-N/CHMO0001146#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/155919838> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C33H38ClN5O4/c34-28-15-13-27(14-16-28)21-39-24-31(41)37(18-8-7-17-35)23-32(42)38(20-26-11-5-2-6-12-26)22-30(40)36-29(33(39)43)19-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24,35H2,(H,36,40)/t29-/m0/s1" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "(3S)-10-(4-aminobutyl)-3,7-dibenzyl-1-[(4-chlorophenyl)methyl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "NCCCCN1CC(=O)N(CC(=O)N[C@H](C(=O)N(CC1=O)Cc1ccc(cc1)Cl)Cc1ccccc1)Cc1ccccc1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "UPMQNWKRPRCIKT-LJAQVGFWSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C33H38ClN5O4" ],
        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "604.1389199999999"^^xsd:float ] .

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

<https://doi.org/10.14272/UPMQNWKRPRCIKT-LJAQVGFWSA-N/CHMO0001146#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/155919838> ;
    dct:title "evaluated sample" .