Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C14H7BrO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
SMILES Brc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key CXTPIHZYOGDSLV-UHFFFAOYSA-N
Exact Mass 287.108 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CXTPIHZYOGDSLV-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/CXTPIHZYOGDSLV-UHFFFAOYSA-N/CHMO0000595
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-28
Related Molecule
  • 1-bromoanthracene-9,10-dione
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : FAS-632-83-7

    Date : 20240524

    Start time : 17.06 h

    Label : FAS-122

    ID : 117347

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 256

    Instrument : spect

    Title : FAS-632-83-7

    Date : 20240525

    Start time : 6.08 h

    Label : FAS-122

    ID : 117347

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 256

    Instrument : spect

    Data-Source Molecule ID Data-Source
    J33.314J Nikkaji
    CHEMBL4436985 ChEMBL
    10018752 NMRShiftDB
    BRANTO CCDC
    12444 PubChem
    MCULE-1328244133 Mcule
    2341964 eMolecules
    632-83-7 ACToR
    SCHEMBL472644 SureChEMBL
    DTXSID10212556 EPA CompTox Dashboard
    ZINC000003896785 ZINC
    CB4720209 ChemicalBook
    The data in this table is sourced from UniChem at EBI.