Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C52H58BrClFN3O11/c1-8-43(59)56-39(50(63)66-5)24-36(44(56)29-10-16-32(53)17-11-29)47(60)57-40(51(64)67-6)25-37(45(57)30-12-18-33(54)19-13-30)48(61)58-41(52(65)68-7)26-38(46(58)31-14-20-34(55)21-15-31)49(62)69-42-23-28(4)9-22-35(42)27(2)3/h8,10-21,27-28,35-42,44-46H,1,9,22-26H2,2-7H3/t28-,35+,36+,37-,38+,39+,40-,41+,42-,44+,45-,46+/m1/s1
SMILES COC(=O)[C@H]1C[C@H]([C@H](N1C(=O)[C@H]1C[C@H](N([C@H]1c1ccc(cc1)Br)C(=O)C=C)C(=O)OC)c1ccc(cc1)Cl)C(=O)N1[C@@H](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC
InChI Key OFIDCYOQRMMGDU-LPCLAJPDSA-N
Molecular Formula C52H58BrClFN3O11
Exact Mass 1035.386 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OFIDCYOQRMMGDU-LPCLAJPDSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/OFIDCYOQRMMGDU-LPCLAJPDSA-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)-1-[(2R,3S,5S)-2-(4-bromophenyl)-5-methoxycarbonyl-1-prop-2-enoylpyrrolidine-3-carbonyl]-2-(4-chlorophenyl)-5-methoxycarbonylpyrrolidine-3-carbonyl]-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453493 pubchem
    The data in this table is sourced from UniChem at EBI.