Dataset

50-78-2[hmqc.dx]

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.d231
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D231
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • 2-acetyloxybenzoic acid
    • Field Value
    Measurement Technique heteronuclear multiple quantum 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

    magnetic field strength : 7.049031799154046 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : [7.97862034392448, 139.985981274557]

    number of data points : [1024, 128] 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
    HMDB0001879 hmdb
    103090 bindingdb
    103143 bindingdb
    103433 bindingdb
    103563 bindingdb
    103600 bindingdb
    103655 bindingdb
    103860 bindingdb
    104003 bindingdb
    176644 bindingdb
    176669 bindingdb
    178936 bindingdb
    178981 bindingdb
    178982 bindingdb
    294493 bindingdb
    318942 bindingdb
    318969 bindingdb
    40418 bindingdb
    40429 bindingdb
    50029154 bindingdb
    50055475 bindingdb
    50107123 bindingdb
    50117637 bindingdb
    50117662 bindingdb
    50129552 bindingdb
    50129555 bindingdb
    50141962 bindingdb
    50146939 bindingdb
    50200324 bindingdb
    50286923 bindingdb
    50286924 bindingdb
    50310627 bindingdb
    50310638 bindingdb
    50364216 bindingdb
    50364222 bindingdb
    50385033 bindingdb
    50386633 bindingdb
    50386637 bindingdb
    50392309 bindingdb
    50392315 bindingdb
    50397480 bindingdb
    50397487 bindingdb
    50412620 bindingdb
    50434818 bindingdb
    50434827 bindingdb
    50434837 bindingdb
    50434847 bindingdb
    50435884 bindingdb
    50435892 bindingdb
    50436477 bindingdb
    50436483 bindingdb
    50436717 bindingdb
    50436720 bindingdb
    50447623 bindingdb
    50447631 bindingdb
    50459720 bindingdb
    50459723 bindingdb
    50504573 bindingdb
    50504574 bindingdb
    50505996 bindingdb
    50506326 bindingdb
    50550214 bindingdb
    50550221 bindingdb
    50586731 bindingdb
    50586739 bindingdb
    50613318 bindingdb
    50613319 bindingdb
    50618326 bindingdb
    50664686 bindingdb
    50664699 bindingdb
    50714573 bindingdb
    50720234 bindingdb
    50720240 bindingdb
    50721654 bindingdb
    50721667 bindingdb
    50739340 bindingdb
    50771388 bindingdb
    50771427 bindingdb
    50772858 bindingdb
    50773896 bindingdb
    50773905 bindingdb
    50774429 bindingdb
    50775153 bindingdb
    50777284 bindingdb
    50862939 bindingdb
    50862946 bindingdb
    50864243 bindingdb
    50864258 bindingdb
    50866939 bindingdb
    50866956 bindingdb
    50872069 bindingdb
    50872078 bindingdb
    50872355 bindingdb
    50872359 bindingdb
    50872364 bindingdb
    50872370 bindingdb
    50872377 bindingdb
    50874429 bindingdb
    50874456 bindingdb
    50904358 bindingdb
    50904367 bindingdb
    50905752 bindingdb
    50905780 bindingdb
    50905786 bindingdb
    50905792 bindingdb
    50917531 bindingdb
    50917535 bindingdb
    50926380 bindingdb
    50926381 bindingdb
    50984392 bindingdb
    51039278 bindingdb
    51039293 bindingdb
    51201292 bindingdb
    51201302 bindingdb
    51215704 bindingdb
    51215721 bindingdb
    51215739 bindingdb
    51226590 bindingdb
    51296364 bindingdb
    51296374 bindingdb
    51296638 bindingdb
    51296645 bindingdb
    51379505 bindingdb
    51379511 bindingdb
    51380722 bindingdb
    51380731 bindingdb
    51556280 bindingdb
    Molport-000-871-622 molport
    74 drugcentral
    The data in this table is sourced from UniChem at EBI.