Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
SMILES Nc1cc(cc(c1)C(=O)O)C(=O)O
InChI Key KBZFDRWPMZESDI-UHFFFAOYSA-N
Molecular Formula C8H7NO4
Exact Mass 181.145 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KBZFDRWPMZESDI-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/KBZFDRWPMZESDI-UHFFFAOYSA-N/CHMO0000595
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-08
Related Molecule
  • 5-aminobenzene-1,3-dicarboxylic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : AJ_99-31-0_DMSO

    Date : 20240715

    Start time : 21.28 h

    Label : ACJ-54

    ID : 118723

    Solvent : DMSO

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 256

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CB4689650 ChemicalBook
    DAKWAP CCDC
    J27.656A Nikkaji
    ZINC000002504354 ZINC
    DTXSID7059193 EPA CompTox Dashboard
    97655 Brenda
    SCHEMBL223304 SureChEMBL
    14772753 PubChem: Thomson Pharma
    99-31-0 ACToR
    66833 PubChem
    486534 eMolecules
    MCULE-5109916752 Mcule
    The data in this table is sourced from UniChem at EBI.