Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C28H35NO/c1-27-12-9-22(30)16-21(27)5-6-23-25-8-7-24(28(25,2)13-10-26(23)27)19-4-3-18-11-14-29-17-20(18)15-19/h3-4,7,11,14-15,17,21-23,25-26,30H,5-6,8-10,12-13,16H2,1-2H3/t21-,22-,23-,25-,26-,27-,28+/m0/s1
SMILES O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2c1ccc2c(c1)cncc2)C)C
InChI Key VJULIXKPYBIXJW-XGIAQDQTSA-N
Molecular Formula C28H35NO
Exact Mass 401.584 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VJULIXKPYBIXJW-XGIAQDQTSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/VJULIXKPYBIXJW-XGIAQDQTSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4176230 chembl
    22697546 surechembl
    138453479 pubchem
    50361155 bindingdb
    The data in this table is sourced from UniChem at EBI.