Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C49H56BrClFN3O10/c1-25(2)27-20-19-26(3)21-40(27)65-46(58)33-24-39(49(61)64-6)55(43(33)30-15-9-12-18-36(30)52)45(57)32-23-38(48(60)63-5)54(42(32)29-14-8-11-17-35(29)51)44(56)31-22-37(47(59)62-4)53-41(31)28-13-7-10-16-34(28)50/h7-18,25-27,31-33,37-43,53H,19-24H2,1-6H3/t26-,27+,31+,32-,33+,37+,38-,39+,40-,41+,42-,43+/m1/s1
SMILES	COC(=O)[C@@H]1C[C@@H]([C@@H](N1)c1ccccc1Br)C(=O)N1[C@H](C[C@H]([C@H]1c1ccccc1Cl)C(=O)N1[C@@H](C[C@@H]([C@@H]1c1ccccc1F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC)C(=O)OC
InChI Key	WOTAVUIKTKXQKS-QNGQXEJWSA-N
Molecular Formula	C49H56BrClFN3O10
Exact Mass	981.338 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WOTAVUIKTKXQKS-QNGQXEJWSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/WOTAVUIKTKXQKS-QNGQXEJWSA-N/IR
Version
Author	Yu-Chieh Huang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:19:37.842818
MetadataModified	2024-09-07T15:26:33.383821
MetadataPublished	2019-06-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
138453567	PubChem
The data in this table is sourced from UniChem at EBI.