Dataset

50-78-2.hmqc

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 2022-10-28 13:30:58
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

    irradiation frequency : 300.13 MHz , 75.467749 MHz

    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
    SCHEMBL1353 SureChEMBL
    MCULE-3199019536 Mcule
    20038075 NMRShiftDB
    6476 Brenda
    aspirin DailyMed
    32748 Brenda
    4779 Brenda
    3100 Brenda
    159662 Brenda
    HMDB0001879 Human Metabolome Database
    2261 Brenda
    2244 PubChem
    15195166 PubChem: Thomson Pharma
    PD002467 ProbesDrugs
    acetylsalicylic acid Atlas
    aspirin Atlas
    CB4421683 ChemicalBook
    aspirin-acetylsalicylic-acid Selleck
    LSM-5288 LINCS
    11126-35-5 ACToR
    50-78-2 ACToR
    PA448497 PharmGKB
    R16CO5Y76E FDA SRS
    474821 eMolecules
    CHEMBL25 ChEMBL
    DB00945 DrugBank
    24714725 PubChem: Drugs of the Future
    C01405 KEGG Ligand
    AIN PDBe
    15365 ChEBI
    ASPIRIN DailyMed
    ACSALA CCDC
    ECOTRIN rxnorm
    ASPIRIN rxnorm
    ACETYL SALICYLATE rxnorm
    ACETYLSALICYLIC ACID clinicaltrials
    DURLAZA clinicaltrials
    ASPIRIN clinicaltrials
    ASPIRIN DL-LYSINE clinicaltrials
    VENOPIRIN clinicaltrials
    HY-14654 MedChemExpress
    MEASURIN clinicaltrials
    BAY1019036 clinicaltrials
    LYSINE ACETYLSALICYLATE clinicaltrials
    DTXSID5020108 EPA CompTox Dashboard
    74 DrugCentral
    ZINC000000000053 ZINC
    4139 Guide to Pharmacology
    J2.300K Nikkaji
    DURLAZA rxnorm
    CB5114818 ChemicalBook
    22360 BindingDB
    The data in this table is sourced from UniChem at EBI.