@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 prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .

<https://doi.org/10.57992/nmrxiv.p127.s1336.d5896> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -Compound 2 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9997 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 672 NMR Pulse Sequence: zgpg30 Spectral Width: 248.371373848336 Number of Data Points: 131072 Relaxation Delay: 2.38 Observed Frequency: 125.819652707169 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9997 Observed Frequency: 500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 24 NMR Pulse Sequence: zg30 Spectral Width: 19.987084766512 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 500.323089476 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: cosy Temperature: 297.9995 Observed Frequency: 500.32,500.32 Magnetic Field Strength: 11.750813253176341 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 7.9948544926208,7.9948544926208 Number of Data Points: 2048,512 Relaxation Delay: 2 Observed Frequency: 500.32180119,500.32180119 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: dept Temperature: 298.0009 Observed Frequency: 125.805565 Magnetic Field Strength: 11.749023621081376 Number of Scans: 864 NMR Pulse Sequence: deptsp135 Spectral Width: 248.371373842747 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 125.81965271 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.0004 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 4 NMR Pulse Sequence: hmbcetgpl2nd Spectral Width: 7.9948544926208,191.982860662218 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32180119,125.81638427859 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z125869_0056 (CPP BBO 500S1 BB-H&F-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.0003 Observed Frequency: 500.32,125.805565 Magnetic Field Strength: 11.750813253176341 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsisp2.2 Spectral Width: 7.9948544926208,155.239012913365 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 500.32180119,125.814056875638" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p127.s1336.d5896" ;
    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.p127.s1336.d5896#sample> ;
    dct:title "Compound 2[1H]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p127.s1336.d5896#measurement> .

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

chmo:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.57992/nmrxiv.p127.s1336.d5896#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p127.s1336.d5896#sample> .

<https://doi.org/10.57992/nmrxiv.p127.s1336.d5896#sample_compound> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@]23[C@H](O)/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O[Si](C)(C)C(C)(C)C" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "MVSZKKVLWGLIHQ-ZHCPUHCDSA-N" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C35H53NO5Si/c1-22-12-11-13-27-31(41-42(9,10)33(4,5)6)24(3)23(2)30-28(20-25-14-16-26(40-8)17-15-25)36-32(38)35(27,30)29(37)18-19-34(7,39)21-22/h11,13-19,22-23,27-31,37,39H,3,12,20-21H2,1-2,4-10H3,(H,36,38)/b13-11+,19-18+/t22-,23+,27-,28-,29+,30-,31+,34-,35+/m0/s1" ] .

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

<https://doi.org/10.57992/nmrxiv.p127.s1336.d5896#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/10.57992/nmrxiv.p127.s1336.d5896#sample_compound> ;
    dct:title "evaluated sample" .