Celastrol

Celastrol

Common Name: Celastrol

Synonyms: Tripterine; Tripterin;

CAS Registry Number: 34157-83-0

InChI: InChI=1S/C29H40O4/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/h7-8,19,22,31H,9-16H2,1-6H3,(H,32,33)/t19?,22-,25-,26-,27+,28-,29+/m1/s1

InChIKey: InChIKey=PUQLYDMMOCWKEZ-QDRFEGPPSA-N

Formula: C29H38O4

Molecular Weight: 450.60962

Exact Mass: 450.27701

NMR Solvent: CDCl3

MHz: 500 (1H), 125 (13C)

Calibration:

NMR references: Lee B.W., Seo W.D., Gal S.W., Yang M.S., and Park K.H. (2004) Quinone methide triterpenes from Tripterygium regelii. Agric. Chem. Biotechnol. 47, 77-80.

Species: Tripterygium regelii (stem bark) - Lee B.W., Seo W.D., Gal S.W., Yang M.S., and Park K.H. (2004) Quinone methide triterpenes from Tripterygium regelii. Agric. Chem. Biotechnol. 47, 77-80;

Notes: 1H-NMR signal assignments based on various 2D-NMR experiments

Proton NMR Peaks

Position PPM Peak Type J (Hz)
27 0.57 s
22a 0.91 m
28 1.09 s
29 1.27 s
26 1.24 s
21a 1.35 m
25 1.42 s
16a 1.48 m
15 1.55 m
18 1.57 m
12a 1.63 m
19a 1.75 m
22b 1.76 m
11a 1.79 m
12b 1.87 m
16b 1.88 m
23 2.2 s
11b 2.13 m
21b 2.26 d 13.7
19b 2.51 d 15.9
7 6.31 d 7.1
1 6.49 s
6 7.05 d 7

Carbon NMR Peaks

Position PPM
1 121
2 178
3 147
4 121
5 128
6 135
7 118
8 165
9 43
10 173
11 34
12 29
13 39
14 45
15 29
16 36
17 31
18 44
19 31
20 40
21 30
22 36
23 11
25 38
26 22
27 19
28 31
29 32
30 183