Spektraris NMR
Celastolide
Common Name: Celastolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O5/c1-18-22(31)35-24-30(18)9-7-19-27(4,20(30)8-16-34-24)13-15-29(6)21-17-26(3,23(32)33)11-10-25(21,2)12-14-28(19,29)5/h18-21,24H,7-17H2,1-6H3,(H,32,33)/t18-,19?,20?,21?,24-,25+,26+,27+,28+,29-,30-/m0/s1
InChIKey: InChIKey=MHUNAMWYXWYEMX-VUPLQMOVSA-N
Formula: C30H46O5
Molecular Weight: 486.68324
Exact Mass: 486.334525
NMR Solvent: CDCl3
MHz: 400(1H), 100(13C)
Calibration: TMS
NMR references: Duan, H., Kawazoe, K., Bando, M., Kido, M., Takaishi, Y. (1997). Di- and triterpenoids from Tripterygium hypoglaucum. Phytochemistry 46, 535-543.
Species: Tripterygium hypoglaucum - Duan, H., Kawazoe, K., Bando, M., Kido, M., Takaishi, Y. (1997). Di- and triterpenoids from Tripterygium hypoglaucum. Phytochemistry 46, 535-543.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.68 | m | |
| 2-alpha | 3.67 | m | |
| 2-beta | 3.86 | ddd | 13.9, 11.9, 2 |
| 4 | 2.92 | q | 7.1 |
| 10 | 1.6 | d | 12 |
| 19 | 2.3 | dd | 18.7, 7.4 |
| 21 | 2.16 | d | 14.3 |
| 23 | 1.12 | d | 7.1 |
| 24 | 5.39 | s | |
| 25 | 0.98 | s | |
| 26 | 0.91 | s | |
| 27 | 0.96 | s | |
| 28 | 1.11 | s | |
| 30 | 1.26 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 18.3 |
| 2 | 57.4 |
| 3 | 178.6 |
| 4 | 41.1 |
| 5 | 42.1 |
| 6 | 31.5 |
| 7 | 17.5 |
| 8 | 49.2 |
| 9 | 37.7 |
| 10 | 45.9 |
| 11 | 34.7 |
| 12 | 29.5 |
| 13 | 39.1 |
| 14 | 39 |
| 15 | 29.8 |
| 16 | 36.1 |
| 17 | 30.1 |
| 18 | 44 |
| 19 | 30.2 |
| 20 | 40.4 |
| 21 | 29.4 |
| 22 | 36.9 |
| 23 | 9.5 |
| 24 | 102.9 |
| 25 | 18.6 |
| 26 | 17.9 |
| 27 | 17 |
| 28 | 31.9 |
| 29 | 184.6 |
| 30 | 32.1 |
