Dataset

Gallic acid annotated NMR 400 MHz DMSOd6 data.2d

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.d925
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D925
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
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

    irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

    Spectral Width : 13.761894815973884 , 250.19477286470737

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    MCULE-1552954312 Mcule
    20040802 NMRShiftDB
    1973 Brenda
    764 Brenda
    4477 Brenda
    5104 Brenda
    HMDB0005807 Human Metabolome Database
    CB0158671 ChemicalBook
    gallic acid DailyMed
    MTBLC30778 Metabolights
    370 PubChem
    PD002145 ProbesDrugs
    632XD903SP FDA SRS
    15219485 PubChem: Thomson Pharma
    149-91-7 ACToR
    GDE PDBe
    SCHEMBL15012 SureChEMBL
    493996 eMolecules
    50085536 BindingDB
    GALLIC ACID DailyMed
    GALLIC ACID rxnorm
    HY-N0523 MedChemExpress
    GALLIC ACID clinicaltrials
    IJUMEG CCDC
    DTXSID0020650 EPA CompTox Dashboard
    ZINC000000001504 ZINC
    5549 Guide to Pharmacology
    J7.408J Nikkaji
    J3.065.593A Nikkaji
    LSM-37191 LINCS
    C01424 KEGG Ligand
    CHEMBL288114 ChEMBL
    30778 ChEBI
    12015396 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.