@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.p145.s1406.d6240> 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 2a Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1452 Observed Frequency: 100.625341036 Magnetic Field Strength: 9.397434117571294 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 261.491108372349 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.637416076924 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1472 Observed Frequency: 400.18 Magnetic Field Strength: 9.398865621314576 Number of Scans: 4 NMR Pulse Sequence: zg30 Spectral Width: 20.0229172626945 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 400.1824713 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.1446 Observed Frequency: 400.18,400.18 Magnetic Field Strength: 9.398865621314576 Number of Scans: 1 NMR Pulse Sequence: cosygpppqf Spectral Width: 8.6927137423043,8.69473014539924 Number of Data Points: 2048,1024 Relaxation Delay: 2 Observed Frequency: 400.181611413304,400.181611413304 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.1571 Observed Frequency: 400.18,100.625341036 Magnetic Field Strength: 9.398865621314576 Number of Scans: 16 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 8.6927137423043,194.080299077925 Number of Data Points: 4096,256 Relaxation Delay: 2 Observed Frequency: 400.181611413304,100.634892324429 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: Z820201_0354 (PA BBI 400S1 H-BB-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.291 Observed Frequency: 400.18,100.625341036 Magnetic Field Strength: 9.398865621314576 Number of Scans: 4 NMR Pulse Sequence: hsqcedetgpsisp2.3 Spectral Width: 8.6927137423043,260.123345438402 Number of Data Points: 2048,512 Relaxation Delay: 2 Observed Frequency: 400.181611413304,100.636912950219" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p145.s1406.d6240" ;
    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.p145.s1406.d6240#sample> ;
    dct:title "Compound 2a[COSY]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p145.s1406.d6240#measurement> .

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

chmo:0000599 a schema1:DefinedTerm ;
    schema1:name "correlation spectroscopy" .

<https://doi.org/10.57992/nmrxiv.p145.s1406.d6240#measurement> a chmo:0000599,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p145.s1406.d6240#sample> .

<https://doi.org/10.57992/nmrxiv.p145.s1406.d6240#sample_compound> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/2C22H27NO5/c2*1-14(24)27-18(21(2,3)26)11-13-22(4)12-10-16-19(28-22)15-8-6-7-9-17(15)23(5)20(16)25/h2*6-10,12,18,26H,11,13H2,1-5H3/t18-,22+;18-,22-/m00/s1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "CZCMJHBEMUOMFX-QMDVQCMRSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(=O)O[C@@H](CC[C@@]1(C)C=CC2=C(O1)C1=CC=CC=C1N(C)C2=O)C(C)(C)O.CC(=O)O[C@@H](CC[C@]1(C)C=CC2=C(O1)C1=CC=CC=C1N(C)C2=O)C(C)(C)O" ] .

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

<https://doi.org/10.57992/nmrxiv.p145.s1406.d6240#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/10.57992/nmrxiv.p145.s1406.d6240#sample_compound> ;
    dct:title "evaluated sample" .