Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
SMILES Oc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key BTLXPCBPYBNQNR-UHFFFAOYSA-N
Molecular Formula C14H8O3
Exact Mass 224.212 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000601
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-31
Related Molecule
  • 1-hydroxyanthracene-9,10-dione
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : FAS-129-43-1

    date : 20240525

    starting time : 13.56 h

    label : FAS-123

    id : 117348

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:28877 chebi
    CHEMBL501834 chembl
    145303 surechembl
    30912125 surechembl
    8512 pubchem
    LFU129OE9H fdasrs
    PD133665 probes_and_drugs
    JUNBIF CCDC
    102823 brenda
    179767 brenda
    42913 brenda
    97708 brenda
    HMDB0243898 hmdb
    Molport-002-132-411 molport
    50025501 bindingdb
    The data in this table is sourced from UniChem at EBI.