Dataset

trans-Resveratrol annotated NMR 400 MHz DMSOd6 data[HMBC.jdx]

NMR data for trans-Resveratrol Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/MRSC3V, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
SMILES OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1
InChI Key LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Molecular Formula C14H12O3
Exact Mass 228.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s199.d960
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D960
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['13C', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB02709 drugbank
    LMPK13090005 lipidmaps
    STL rcsb_pdb
    CHEMBL165 chembl
    19425 surechembl
    445154 pubchem
    Q369O8926L fdasrs
    CHEBI:45713 rhea
    PD001353 probes_and_drugs
    DALGON CCDC
    11594 brenda
    153447 brenda
    154437 brenda
    187281 brenda
    193055 brenda
    214951 brenda
    230158 brenda
    230159 brenda
    799 brenda
    91278 brenda
    HMDB0003747 hmdb
    Molport-002-499-801 molport
    23926 bindingdb
    The data in this table is sourced from UniChem at EBI.