Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C39H46ClFN2O8/c1-7-33(44)42-30(38(47)49-5)19-28(34(42)23-9-13-25(40)14-10-23)36(45)43-31(39(48)50-6)20-29(35(43)24-11-15-26(41)16-12-24)37(46)51-32-18-22(4)8-17-27(32)21(2)3/h7,9-16,21-22,27-32,34-35H,1,8,17-20H2,2-6H3/t22-,27+,28-,29+,30-,31+,32-,34-,35+/m1/s1
SMILES COC(=O)[C@@H]1C[C@@H]([C@@H](N1C(=O)[C@@H]1C[C@@H](N([C@@H]1c1ccc(cc1)Cl)C(=O)C=C)C(=O)OC)c1ccc(cc1)F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI Key WDIFERGUPSXYRV-DYTPTGLASA-N
Molecular Formula C39H46ClFN2O8
Exact Mass 725.243 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WDIFERGUPSXYRV-DYTPTGLASA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/WDIFERGUPSXYRV-DYTPTGLASA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-1-[(2S,3R,5R)-2-(4-chlorophenyl)-5-methoxycarbonyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453556 PubChem
    The data in this table is sourced from UniChem at EBI.