Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

molecular Image
InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
InChI Key DGQLVPJVXFOQEV-JNVSTXMASA-N
Molecular Formula C22H20O13
Exact Mass 492.386 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DGQLVPJVXFOQEV-JNVSTXMASA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/DGQLVPJVXFOQEV-JNVSTXMASA-N/CHMO0001150
Version
Author Dieter Sicker
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-05-11
Related Molecule
  • 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:78310 chebi
    CHEMBL263094 chembl
    1808534 surechembl
    29388396 surechembl
    29664249 surechembl
    30287626 surechembl
    10255083 pubchem
    PD163979 probes_and_drugs
    CID8Z8N95N fdasrs
    Molport-006-823-907 molport
    The data in this table is sourced from UniChem at EBI.