@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/NZRGEUHFRWVDMW-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 "Peter Bäuerle" ] ;
    dct:description "dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)" ;
    dct:identifier "https://doi.org/10.14272/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0000595" ;
    dct:issued "2025-08-30"^^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/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0000595#sample> ;
    dct:title "13C nuclear magnetic resonance spectroscopy (13C NMR)" ;
    adms:identifier [ 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-nzrgeuhfrwvdmw-uhfffaoysa-n-chmo0000595" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0000595" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0000595> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0000595#measurement> .

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

<https://doi.org/10.14272/NZRGEUHFRWVDMW-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/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0000595#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/176528082> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C121H68S24/c1-17-89(122-33-1)81-61-105(138-113(81)97-25-9-41-130-97)69-49-70(106-62-82(90-18-2-34-123-90)114(139-106)98-26-10-42-131-98)54-77(53-69)121(78-55-71(107-63-83(91-19-3-35-124-91)115(140-107)99-27-11-43-132-99)50-72(56-78)108-64-84(92-20-4-36-125-92)116(141-108)100-28-12-44-133-100,79-57-73(109-65-85(93-21-5-37-126-93)117(142-109)101-29-13-45-134-101)51-74(58-79)110-66-86(94-22-6-38-127-94)118(143-110)102-30-14-46-135-102)80-59-75(111-67-87(95-23-7-39-128-95)119(144-111)103-31-15-47-136-103)52-76(60-80)112-68-88(96-24-8-40-129-96)120(145-112)104-32-16-48-137-104/h1-68H" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "c1csc(c1)c1sc(cc1c1cccs1)c1cc(cc(c1)C(c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)(c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1" ],
        [ 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 "2291.3946200000005"^^xsd:float ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "NZRGEUHFRWVDMW-UHFFFAOYSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C121H68S24" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "5-[3-(4,5-dithiophen-2-ylthiophen-2-yl)-5-[tris[3,5-bis(4,5-dithiophen-2-ylthiophen-2-yl)phenyl]methyl]phenyl]-2,3-dithiophen-2-ylthiophene" ] .

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

<https://doi.org/10.14272/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0000595#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/176528082> ;
    dct:title "evaluated sample" .