Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C34H27BrO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21H2/t26?,27-,28+,29?,30+/m1/s1
SMILES Br[C@H]1OC(COC(=O)c2ccccc2)[C@H]([C@@H](C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChI Key WISFGQOOKBVKPD-BXPSCVRSSA-N
Molecular Formula C34H27BrO9
Exact Mass 659.477 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WISFGQOOKBVKPD-BXPSCVRSSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/WISFGQOOKBVKPD-BXPSCVRSSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • [(3R,4S,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL17620209 SureChEMBL
    118970530 PubChem
    The data in this table is sourced from UniChem at EBI.