Dataset

Gallic acid annotated NMR 400 MHz DMSOd6 data[1H.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.d927
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D927
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 128 scans

    nuclear magnetic resonance pulse sequence : proton.jxp

    Spectral Width : 25.05370594702938

    number of data points : 32768 points

    relaxation time measurement : 26 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
    HMDB0005807 hmdb
    159265 bindingdb
    159273 bindingdb
    200469 bindingdb
    200480 bindingdb
    200483 bindingdb
    200486 bindingdb
    200489 bindingdb
    200492 bindingdb
    200493 bindingdb
    200584 bindingdb
    201144 bindingdb
    50503897 bindingdb
    50648731 bindingdb
    50734153 bindingdb
    50843392 bindingdb
    50843395 bindingdb
    50843471 bindingdb
    50871896 bindingdb
    50879129 bindingdb
    50908613 bindingdb
    50908614 bindingdb
    50908615 bindingdb
    50908616 bindingdb
    50908617 bindingdb
    50908618 bindingdb
    50908619 bindingdb
    50908620 bindingdb
    50908621 bindingdb
    50908622 bindingdb
    50908623 bindingdb
    50908624 bindingdb
    50956343 bindingdb
    51006108 bindingdb
    51127671 bindingdb
    51184046 bindingdb
    51191724 bindingdb
    51278351 bindingdb
    51278357 bindingdb
    51278359 bindingdb
    51278377 bindingdb
    51288926 bindingdb
    51322735 bindingdb
    51344479 bindingdb
    51476216 bindingdb
    51476620 bindingdb
    51476625 bindingdb
    Molport-000-881-260 molport
    The data in this table is sourced from UniChem at EBI.