Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C48H57N3O10/c1-27(2)32-22-21-28(3)23-39(32)61-46(56)35-26-38(48(58)60-5)51(42(35)31-19-13-8-14-20-31)44(53)34-25-37(45(54)55)50(41(34)30-17-11-7-12-18-30)43(52)33-24-36(47(57)59-4)49-40(33)29-15-9-6-10-16-29/h6-20,27-28,32-42,49H,21-26H2,1-5H3,(H,54,55)/t28-,32+,33+,34-,35+,36+,37-,38+,39-,40+,41-,42+/m1/s1
SMILES COC(=O)[C@@H]1C[C@@H]([C@@H](N1C(=O)[C@@H]1C[C@@H](N([C@@H]1c1ccccc1)C(=O)[C@H]1C[C@H](N[C@H]1c1ccccc1)C(=O)OC)C(=O)O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI Key FTIJDBXTGGTDNM-BAZPEEIBSA-N
Molecular Formula C48H57N3O10
Exact Mass 835.980 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FTIJDBXTGGTDNM-BAZPEEIBSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/FTIJDBXTGGTDNM-BAZPEEIBSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • (2R,4R,5S)-4-[(2R,3S,5S)-5-methoxycarbonyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyl-2-phenylpyrrolidine-1-carbonyl]-1-[(2R,3S,5S)-5-methoxycarbonyl-2-phenylpyrrolidine-3-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453450 pubchem
    The data in this table is sourced from UniChem at EBI.