Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
SMILES O=C1C=CC(=O)c2c1c(O)ccc2O
InChI Key RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Molecular Formula C10H6O4
Exact Mass 190.152 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RQNVIKXOOKXAJQ-UHFFFAOYSA-N/NMR/13C/CDCl3/75
License URL
Source https://www.chemotion-repository.net/inchikey/RQNVIKXOOKXAJQ-UHFFFAOYSA-N/NMR/13C/CDCl3/75
Version
Author Tim Wezeman
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 5,8-dihydroxynaphthalene-1,4-dione
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:28849 chebi
    X7F rcsb_pdb
    CHEMBL274056 chembl
    149279 surechembl
    29353283 surechembl
    10141 pubchem
    S9IX5I5C0K fdasrs
    PD119876 probes_and_drugs
    DHNAPH CCDC
    108485 brenda
    166651 brenda
    18156 brenda
    5918 brenda
    87359 brenda
    HMDB0255448 hmdb
    323964 bindingdb
    323975 bindingdb
    50102824 bindingdb
    50441200 bindingdb
    50441208 bindingdb
    50441210 bindingdb
    50988320 bindingdb
    51472946 bindingdb
    51472951 bindingdb
    Molport-001-789-071 molport
    The data in this table is sourced from UniChem at EBI.