Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C49H56BrClFN3O10/c1-25(2)33-17-16-26(3)18-40(33)65-46(58)36-24-39(49(61)64-6)55(43(36)29-12-9-15-32(52)21-29)45(57)35-23-38(48(60)63-5)54(42(35)28-11-8-14-31(51)20-28)44(56)34-22-37(47(59)62-4)53-41(34)27-10-7-13-30(50)19-27/h7-15,19-21,25-26,33-43,53H,16-18,22-24H2,1-6H3/t26-,33+,34+,35-,36+,37+,38-,39+,40-,41+,42-,43+/m1/s1
SMILES COC(=O)[C@H]1N[C@H]([C@H](C1)C(=O)N1[C@H](C[C@H]([C@H]1c1cccc(c1)Cl)C(=O)N1[C@@H](C[C@@H]([C@@H]1c1cccc(c1)F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC)C(=O)OC)c1cccc(c1)Br
InChI Key AFFNJUBBZUQAAF-IJTCTNLASA-N
Molecular Formula C49H56BrClFN3O10
Exact Mass 981.338 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AFFNJUBBZUQAAF-IJTCTNLASA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/AFFNJUBBZUQAAF-IJTCTNLASA-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-(3-bromophenyl)-5-methoxycarbonylpyrrolidine-3-carbonyl]-2-(3-chlorophenyl)-5-methoxycarbonylpyrrolidine-3-carbonyl]-5-(3-fluorophenyl)pyrrolidine-2,4-dicarboxylate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453460 pubchem
    The data in this table is sourced from UniChem at EBI.