Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C21H22O4/c1-12-13(2)20-17(14(3)19(12)24-5)11-16(21(22)25-20)10-15-8-6-7-9-18(15)23-4/h6-9,11H,10H2,1-5H3
SMILES COc1ccccc1Cc1cc2c(C)c(OC)c(c(c2oc1=O)C)C
InChI Key OCIKJMOYJJXYOY-UHFFFAOYSA-N
Molecular Formula C21H22O4
Exact Mass 338.397 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OCIKJMOYJJXYOY-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/OCIKJMOYJJXYOY-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 6-methoxy-3-[(2-methoxyphenyl)methyl]-5,7,8-trimethylchromen-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    71682639 PubChem
    CHEMBL2387533 ChEMBL
    ZINC000096270882 ZINC
    50434880 BindingDB
    The data in this table is sourced from UniChem at EBI.