Dataset

Gallic acid annotated NMR 400 MHz DMSOd6 data[HSQC.jdf]

NMR data for Gallic acid Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/EGT2IH, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
SMILES O=C(O)C1=CC(O)=C(O)C(O)=C1
InChI Key LNTHITQWFMADLM-UHFFFAOYSA-N
Molecular Formula C7H6O5
Exact Mass 170.120 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s196.d919
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D919
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
  • 3,4,5-trihydroxybenzoic acid
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width : [13.761894815973884, 170.1050644511075]

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:30778 chebi
    GDE rcsb_pdb
    CHEMBL288114 chembl
    15012 surechembl
    6250605 surechembl
    173204431 pubchem
    370 pubchem
    632XD903SP fdasrs
    5549 gtopdb
    PD002145 probes_and_drugs
    IJUMEG CCDC
    183611 brenda
    1973 brenda
    4477 brenda
    5104 brenda
    764 brenda
    GDE - Ideal conformer pdbe
    HMDB0005807 hmdb
    Molport-000-881-260 molport
    50085536 bindingdb
    The data in this table is sourced from UniChem at EBI.