Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C49H56BrClFN3O10/c1-25(2)33-20-7-26(3)21-40(33)65-46(58)36-24-39(49(61)64-6)55(43(36)29-12-18-32(52)19-13-29)45(57)35-23-38(48(60)63-5)54(42(35)28-10-16-31(51)17-11-28)44(56)34-22-37(47(59)62-4)53-41(34)27-8-14-30(50)15-9-27/h8-19,25-26,33-43,53H,7,20-24H2,1-6H3/t26-,33+,34+,35-,36+,37+,38-,39+,40-,41+,42-,43+/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)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 UVVMCSZEGIRABD-IJTCTNLASA-N
Molecular Formula C49H56BrClFN3O10
Exact Mass 981.338 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UVVMCSZEGIRABD-IJTCTNLASA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/UVVMCSZEGIRABD-IJTCTNLASA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:19:08.991779
MetadataModified 2024-09-07T15:25:48.712228
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
138453555 PubChem
The data in this table is sourced from UniChem at EBI.