Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H
SMILES O=C1C(=C(O)C(=O)C(=C1C1=C(c2ccccc2)C(=O)C(=C(C1=O)c1ccccc1)O)c1ccccc1)c1ccccc1
InChI Key JIJBMATWFKIPNS-UHFFFAOYSA-N
Molecular Formula C36H22O6
Exact Mass 550.556 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JIJBMATWFKIPNS-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JIJBMATWFKIPNS-UHFFFAOYSA-N/CHMO0000595
Version
Author Anja Schueffler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-03
Related Molecule
  • 2-hydroxy-5-(4-hydroxy-3,6-dioxo-2,5-diphenylcyclohexa-1,4-dien-1-yl)-3,6-diphenylcyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2022-09-09

    Start time : 19:19:29 UTC

    Label : JCL-50

    ID : 132109

    Solvent : DMSO

    Temperature : 294.0008 K K

    Puls programme : zgpg30

    Number of scans : 5120

    Instrument : spect

    Name : TopSpin

    Version : 3.6.4

    Data-Source Molecule ID Data-Source
    172914197 pubchem
    The data in this table is sourced from UniChem at EBI.