Dataset

50-78-2.hmbc

50-78-2

Chemical Information

molecular Image
InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
SMILES CC(=O)OC1=CC=CC=C1C(=O)O
InChI Key BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Molecular Formula C9H8O4
Exact Mass 180.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s56.d233
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D233
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • 2-acetyloxybenzoic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm Multinuclear inverse Z-grad Z8255/0040

    Temperature : 298 K

    irradiation frequency : 300.13 MHz , 75.467749 MHz

    magnetic field strength : 7.049031799154046 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : 7.97862034392448 , 180.01967261365

    number of data points : [1024, 256] points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB00945 drugbank
    CHEBI:15365 chebi
    AIN rcsb_pdb
    CHEMBL25 chembl
    1353 surechembl
    29350479 surechembl
    2244 pubchem
    R16CO5Y76E fdasrs
    4139 gtopdb
    PD002467 probes_and_drugs
    ACSALA CCDC
    159662 brenda
    2261 brenda
    3100 brenda
    32748 brenda
    4779 brenda
    6476 brenda
    AIN - Ideal conformer pdbe
    HMDB0001879 hmdb
    Molport-000-871-622 molport
    74 drugcentral
    22360 bindingdb
    The data in this table is sourced from UniChem at EBI.