@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@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 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 skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Jasmin Seibert" ] ;
    dct:description "dataset for nuclear magnetic resonance spectroscopy (NMR)" ;
    dct:identifier "https://doi.org/10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591" ;
    dct:issued "2024-09-08"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-03"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "Chemotion - Repository " ] ;
    dct:subject <https://doi.org/10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591#sample> ;
    dct:title "nuclear magnetic resonance spectroscopy (NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591" ],
        [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/10-14272-hxlbngxqohgofk-uhfffaoysa-n-chmo0000591" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591#measurement> .

chmo:0000591 a schema1:DefinedTerm ;
    schema1:name "nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591#measurement> a chmo:0000591,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/171855182> a chebi:23367 ;
    sio:000008 [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C47H40N4" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "13-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-azapentacyclo[16.2.2.14,8.07,11.010,15]tricosa-1(21),4(23),5,7,10(15),11,13,18(22),19-nonaene" ],
        [ 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 "660.8473"^^xsd:float ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "HXLBNGXQOHGOFK-UHFFFAOYSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(c1cc2CCc3ccc(cc3)CCc3ccc4c(c1)c2n(c4c3)c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1)(C)C" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C47H40N4/c1-47(2,3)38-29-37-22-20-32-16-14-31(15-17-32)18-19-33-21-27-40-41(30-38)43(37)51(42(40)28-33)39-25-23-36(24-26-39)46-49-44(34-10-6-4-7-11-34)48-45(50-46)35-12-8-5-9-13-35/h4-17,21,23-30H,18-20,22H2,1-3H3" ] .

<https://www.chemotion-repository.net/inchikey/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591> a foaf:Document .

<https://doi.org/10.14272/HXLBNGXQOHGOFK-UHFFFAOYSA-N/CHMO0000591#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/171855182> ;
    dct:title "evaluated sample" .