Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H
SMILES Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)O
InChI Key FKQQKMGWCJGUCS-UHFFFAOYSA-N
Molecular Formula C18H12O6
Exact Mass 324.284 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FKQQKMGWCJGUCS-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/FKQQKMGWCJGUCS-UHFFFAOYSA-N/CHMO0001148
Version
Author Anja Schueffler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-03
Related Molecule
  • 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    Date : 2022-09-09

    Starting time : 23:33:14 UTC

    label : JCL-53

    id : 132112

    Solvent used for referencing : DMSO

    temperature : 294.0011 K

    PULPROG : hmbcgplpndqf

    number of scans : 4 scans

    instrument : spect

    Name : TopSpin

    Version : 3.6.4

    Data-Source Molecule ID Data-Source
    519-67-5 ACToR
    15323095 PubChem: Thomson Pharma
    60030704 NMRShiftDB
    SCHEMBL9176577 SureChEMBL
    99148 PubChem
    59557692U6 FDA SRS
    DTXSID60199863 EPA CompTox Dashboard
    50536674 BindingDB
    149660 ChEBI
    MTBLC149660 Metabolights
    J11.807I Nikkaji
    CHEMBL4593579 ChEMBL
    The data in this table is sourced from UniChem at EBI.