Spektraris NMR
Celastrol (Tripterine)
Common Name: Celastrol (Tripterine)
Synonyms:
CAS Registry Number:
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: InChIKey=KQJSQWZMSAGSHN-JJWQIEBTSA-N
Formula: C29H38O4
Molecular Weight: 450.610709
Exact Mass: 450.27701
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Sneden A.T. J Nat Prod (1981) 44, 503
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 120.6 |
| 2 (C) | 178.3 |
| 3 (C) | 147 |
| 4 (C) | 127.5 |
| 5 (C) | 120.4 |
| 6 (CH) | 135.4 |
| 7 (CH) | 118.3 |
| 8 (C) | 165 |
| 9 (C) | 39.3 |
| 10 (C) | 172.6 |
| 11 (CH2) | 28.7 |
| 12 (CH2) | 29.3 |
| 13 (C) | 39.9 |
| 14 (C) | 43.1 |
| 15 (CH2) | 29.5 |
| 16 (CH2) | 32.4 |
| 17 (C) | 45.3 |
| 18 (CH) | 44.2 |
| 19 (CH2) | 33.8 |
| 20 (C) | 31 |
| 21 (CH2) | 34.5 |
| 22 (CH2) | 36.3 |
| 23 (CH3) | 10.5 |
| 25 (CH3) | 38.4 |
| 26 (CH3) | 21.5 |
| 27 (CH3) | 18.7 |
| 28 (CH3) | 31.5 |
| 29 (C) | 182.5 |
| 30 (CH3) | 30.7 |
