Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
SMILES CC(=O)c1c(O)cccc1O
InChI Key YPTJKHVBDCRKNF-UHFFFAOYSA-N
Molecular Formula C8H8O3
Exact Mass 152.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-01
Related Molecule
  • 1-(2,6-dihydroxyphenyl)ethanone
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : CCP-3674

    date : 20231128

    starting time : 20.31 h

    label : CCP-3504

    id : 285904

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:173644 chebi
    9EQ rcsb_pdb
    CHEMBL454739 chembl
    105807 surechembl
    69687 pubchem
    88BO51G3Y2 fdasrs
    PD158440 probes_and_drugs
    WAKHEW CCDC
    71295 brenda
    HMDB0029660 hmdb
    Molport-000-154-541 molport
    50249071 bindingdb
    The data in this table is sourced from UniChem at EBI.