| SpectraBase Spectrum ID |
CsoMCi2OifL |
| Name |
Celastrol |
| Source of Sample |
Cayman Chemical Company |
| Catalog Number |
70950 |
| Lot Number |
0472282-7 |
| CAS Registry Number |
34157-83-0 |
| Cell Type |
Capillary tube |
| Compound Type |
Pure |
| Copyright |
Copyright © 2015-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C29H38O4 |
| IUPAC Name |
3-Hydroxy-9β,13α-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid |
| InChI |
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22?,25-,26-,27+,28-,29+/m1/s1 |
| InChIKey |
KQJSQWZMSAGSHN-AQCDROMSSA-N |
| Raman Corrections |
Referenced to internal white light source; 180 degree backscatter |
| Raman Laser Power |
400 mW |
| Raman Laser Source |
Nd:YAG |
| SMILES |
OC([C@@]1(CC[C@@]2(CC[C@@]3(\C4=C\C=C\5\C(=C/(C(\C=C/5[C@@]4(CC[C@]3(C2C1)C)C)=O)O)C)C)C)C)=O |
| Scans Performed |
2048 |
| Source of Spectrum |
Forensic Spectral Research |
| Technique |
FT-Raman |
