Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Info

molecular Image
InChI InChI=1S/C18H14Br2O4/c19-11-1-3-15-13(9-11)14-10-12(20)2-4-16(14)18(23-7-8-24-18)17(15)21-5-6-22-17/h1-4,9-10H,5-8H2
SMILES Brc1ccc2c(-c3cc(Br)ccc3C3(C42OCCO4)OCCO3)c1
InChI Key XVBBILNJUIHVRO-UHFFFAOYSA-N
Molecular Formula C18H14Br2O4
Exact Mass 454.109 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XVBBILNJUIHVRO-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/XVBBILNJUIHVRO-UHFFFAOYSA-N/CHMO0000599
Version
Author Jason Hofmann
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-11-25
Related Molecule
  • nfdi4chem-mol9623 (Unknown Molecule)
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    temperature : 298.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    Title : Sep02-2024

    Date : 20240902

    Starting time : 16.15 h

    instrument : Avance NEO

    label : JSH-29

    id : 122543

    Solvent used for referencing : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    118119424 PubChem
    SCHEMBL16769421 SureChEMBL
    The data in this table is sourced from UniChem at EBI.