Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C39H46ClFN2O8/c1-7-33(44)42-30(38(47)49-5)19-26(34(42)24-12-8-10-14-28(24)40)36(45)43-31(39(48)50-6)20-27(35(43)25-13-9-11-15-29(25)41)37(46)51-32-18-22(4)16-17-23(32)21(2)3/h7-15,21-23,26-27,30-32,34-35H,1,16-20H2,2-6H3/t22-,23+,26-,27+,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]1c1ccccc1Cl)C(=O)C=C)C(=O)OC)c1ccccc1F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI Key ZIRGYELKRUDRGA-NCGDQYAHSA-N
Molecular Formula C39H46ClFN2O8
Exact Mass 725.243 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZIRGYELKRUDRGA-NCGDQYAHSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/ZIRGYELKRUDRGA-NCGDQYAHSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:19:56.767372
MetadataModified 2024-09-07T15:27:02.089524
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
138453575 PubChem
The data in this table is sourced from UniChem at EBI.