Spektraris NMR
Regelone
Common Name: Regelone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O5/c1-16-14-21-26(4,24(32)23(16)31)11-13-27(5)20-9-8-18(17(2)29)19(15-22(30)33-7)25(20,3)10-12-28(21,27)6/h8-9,15-16,21,24,32H,10-14H2,1-7H3/b19-15+/t16-,21?,24-,25+,26-,27-,28+/m1/s1
InChIKey: InChIKey=AXTDWQFUQQFNPB-XAXMSWSTSA-N
Formula: C28H38O5
Molecular Weight: 454.59832
Exact Mass: 454.271924
NMR Solvent: CDCl3
MHz: 400(1H), 100(13C)
Calibration: TMS
NMR references: Takaishi, Y., Miyagi, K., Kawazoe, K., Nakano, K., Li, K., Duan, H. (1997) Terpenoids from Tripterygium wilfordii var. regelii. Phytochemistry 45, 975-978.
Species: Tripterygium wilfordii var. regelii - Takaishi, Y., Miyagi, K., Kawazoe, K., Nakano, K., Li, K., Duan, H. (1997) Terpenoids from Tripterygium wilfordii var. regelii. Phytochemistry 45, 975-978.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 5.95 | s | |
| 6 | 6.74 | d | 6 |
| 7 | 6.03 | d | 6 |
| 22 | 4.55 | s | |
| 23 | 2.38 | s | |
| 24 | 1.37 | s | |
| 25 | 1.1 | s | |
| 26 | 1.23 | s | |
| 27 | 0.85 | s | |
| 28 | 1.06 | d | 6.3 |
| 2-COOCH3 (methyl group) | 3.65 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 115.4 |
| 2 | 167.6 |
| 4 | 197.8 |
| 5 | 133.7 |
| 6 | 132.1 |
| 7 | 116.4 |
| 8 | 162.4 |
| 9 | 40.6 |
| 10 | 157.9 |
| 11 | 32.3 |
| 12 | 29.6 |
| 13 | 39 |
| 14 | 44.7 |
| 15 | 28.1 |
| 16 | 29.6 |
| 17 | 45 |
| 18 | 44.9 |
| 19 | 32.3 |
| 20 | 40.8 |
| 21 | 213.7 |
| 22 | 76.5 |
| 23 | 26.6 |
| 25 | 30 |
| 26 | 21.3 |
| 27 | 22.6 |
| 28 | 25 |
| 30 | 14.8 |
| 2-COOCH3 (methyl group) | 51.5 |
