@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/PMTBSNYNWZNYBP-UHFFFAOYSA-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/PMTBSNYNWZNYBP-UHFFFAOYSA-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/PMTBSNYNWZNYBP-UHFFFAOYSA-N/CHMO0001146#sample> ;
    dct:title "1H--13C heteronuclear single quantum coherence (1H-13C HSQC)" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/PMTBSNYNWZNYBP-UHFFFAOYSA-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/PMTBSNYNWZNYBP-UHFFFAOYSA-N/CHMO0001146#measurement> a chmo:0001146,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/PMTBSNYNWZNYBP-UHFFFAOYSA-N/CHMO0001146#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/172677575> a chebi:23367 ;
    sio:000008 [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "zinc;5,8,23,26-tetrakis[3,5-bis(trifluoromethyl)phenyl]-15,16,33,34-tetramethoxy-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C68H32F24N8O4Zn" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "PMTBSNYNWZNYBP-UHFFFAOYSA-N" ],
        [ 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 "1546.3745568000008"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "COc1cc2C3=N/C(=N\\c4c5c(ccc(c5c5n4[Zn]n4/c(=N\\3)/c3c(ccc(c3/c/4=N/C3=N/C(=N\\5)/c4c3cc(OC)c(c4)OC)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)/c2cc1OC" ] .

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

<https://doi.org/10.14272/PMTBSNYNWZNYBP-UHFFFAOYSA-N/CHMO0001146#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/172677575> ;
    dct:title "evaluated sample" .