@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/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595> 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 "Sonja Herres-Pawlis" ] ;
    dct:description "dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)" ;
    dct:identifier "https://doi.org/10.14272/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595" ;
    dct:issued "2024-09-07"^^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/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595#sample> ;
    dct:title "13C nuclear magnetic resonance spectroscopy (13C NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595" ],
        [ 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-uqzcbwvoivxjni-uhfffaoysa-n-chmo0000595" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595#measurement> .

chmo:0000595 a schema1:DefinedTerm ;
    schema1:name "13C nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.14272/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595#measurement> a chmo:0000595,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/156619349> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C22H29N5O2.C2H3N.Cu.F6P/c1-21(2,3)17-11-13-26(24-17)19(27-14-12-18(25-27)22(4,5)6)15-9-8-10-16(23-15)20(28)29-7;1-2-3;;1-7(2,3,4,5)6/h8-14,19H,1-7H3;1H3;;/q;;+1;-1" ],
        [ 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 "645.0600601999997"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C24H32CuF6N6O2P" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "UQZCBWVOIVXJNI-UHFFFAOYSA-N" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "acetonitrile;copper(1+);methyl 6-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine-2-carboxylate;hexafluorophosphate" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "F[P-](F)(F)(F)(F)F.COC(=O)c1cccc(n1)C(n1ccc(n1)C(C)(C)C)n1ccc(n1)C(C)(C)C.CC#N.[Cu+]" ] .

<https://www.chemotion-repository.net/inchikey/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595> a foaf:Document .

<https://doi.org/10.14272/UQZCBWVOIVXJNI-UHFFFAOYSA-N/CHMO0000595#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/156619349> ;
    dct:title "evaluated sample" .