@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/10.57992/nmrxiv.p6.s43.d122> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description "Pseudoxylallemycin B (5XHJ290)" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p6.s43.d122" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p6.s43.d122#sample> ;
    dct:title "Pseudoxylallemycin B (5XHJ290)[2]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p6.s43.d122#measurement> .

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

chmo:0000599 a schema1:DefinedTerm ;
    schema1:name "correlation spectroscopy" .

<https://doi.org/10.57992/nmrxiv.p6.s43.d122#measurement> a chmo:0000599,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p6.s43.d122#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/162998564> a chebi:23367 ;
    sio:000008 [ 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 "684.9"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "C=C=CCOC1=CC=C(CC2NC(=O)C(CC(C)C)N(C)C(=O)C(CC3=CC=C(OCC=C=C)C=C3)NC(=O)C(CC(C)C)N(C)C2=O)C=C1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "QWMKZQLCKVCIIN-UHFFFAOYSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C40H52N4O6" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C40H52N4O6/c1-9-11-21-49-31-17-13-29(14-18-31)25-33-39(47)43(7)36(24-28(5)6)38(46)42-34(26-30-15-19-32(20-16-30)50-22-12-10-2)40(48)44(8)35(23-27(3)4)37(45)41-33/h11-20,27-28,33-36H,1-2,21-26H2,3-8H3,(H,41,45)(H,42,46)" ] .

<https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> a foaf:Organization ;
    foaf:name "nmrXiv" .

<https://doi.org/10.57992/nmrxiv.p6.s43.d122#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/162998564> ;
    dct:title "evaluated sample" .