Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C19H16O5/c1-24-16-10-15(11-2-6-13(20)7-3-11)18(22)19(23)17(16)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3
SMILES COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(cc1)O)O)O
InChI Key HDXIDAAYQIUQQS-UHFFFAOYSA-N
Molecular Formula C19H16O5
Exact Mass 324.327 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HDXIDAAYQIUQQS-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/HDXIDAAYQIUQQS-UHFFFAOYSA-N/CHMO0000593
Version
Author Anja Schueffler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-03
Related Molecule
  • 3,6-bis(4-hydroxyphenyl)-4-methoxybenzene-1,2-diol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2023-10-24

    Starting time : 15:36:31 UTC

    label : JCL-57

    id : 132116

    Solvent used for referencing : DMSO

    temperature : 293.9996 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : TopSpin

    Version : 3.6.5

    Data-Source Molecule ID Data-Source
    CHEMBL4206986 chembl
    145976670 pubchem
    50457920 bindingdb
    The data in this table is sourced from UniChem at EBI.