Spektraris NMR
Wilfordinine E
Common Name: Wilfordinine E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H47NO18/c1-17-10-11-24-12-13-39-14-25(24)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h12-14,17,26-32,48H,10-11,15-16H2,1-9H3/t17?,26-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/m1/s1
InChIKey: InChIKey=WBUSIRVNFDKLKR-UXDJDSGMSA-N
Formula: C38H47N1O18
Molecular Weight: 805.77568
Exact Mass: 805.279314
NMR Solvent: CDCl3
MHz: 400 (1H); 100 (13C)
Calibration: TMS
NMR references: 1H, 13C - Duan, H., Takaishi, Y., Jia, Y., Li, D. (1999) Sesquiterpene alkaloids from extracts of Tripterygium wilfordii. Chem. Pharm. Bull. 47, 1664-1667.
Species: Tripterygium wilfordii - Duan, H., Takaishi, Y., Jia, Y., Li, D. (1999) Sesquiterpene alkaloids from extracts of Tripterygium wilfordii. Chem. Pharm. Bull. 47, 1664-1667.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 5.61 | d | 3.6 |
| 2 | 5.15 | dd | 2.5, 3.6 |
| 3 | 4.92 | d | 2.5 |
| 5 | 6.94 | s | |
| 6 | 2.34 | d | 3.9 |
| 7 | 5.53 | dd | 3.9, 6 |
| 8 | 5.37 | d | 6 |
| 11a | 5.22 | d | 13.4 |
| 11b | 4.46 | d | 13.4 |
| 12 | 1.54 | s | |
| 14 | 1.68 | s | |
| 15a | 5.8 | d | 12 |
| 15b | 3.77 | d | 12 |
| 2' | 9.21 | s | |
| 5' | 7.25 | d | 5.1 |
| 6' | 8.67 | d | 5.1 |
| 7a' | 3.87 | m | |
| 7b' | 2.68 | m | |
| 8a' | 2.35 | m | |
| 8b' | 1.6 | s | |
| 9' | 2.34 | m | |
| 10' | 1.17 | d | 6.4 |
| 1-OAc | 1.86 | s | |
| 2-OAc | 2.15 | s | |
| 5-OAc | 2.17 | s | |
| 7-OAc | 2.3 | s | |
| 8-OAc | 2 | s | |
| 11-OAc | 2.18 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 73.8 |
| 2 | 69.4 |
| 3 | 76.3 |
| 4 | 70.1 |
| 5 | 73.9 |
| 6 | 51.4 |
| 7 | 69.2 |
| 8 | 71 |
| 9 | 52.3 |
| 10 | 94 |
| 11 | 60.3 |
| 12 | 22.8 |
| 13 | 84.8 |
| 14 | 18.1 |
| 15 | 70.6 |
| 2' | 152.1 |
| 3' | 124.6 |
| 4' | 155.1 |
| 5' | 126.5 |
| 6' | 153.5 |
| 7' | 29.8 |
| 8' | 34.9 |
| 9' | 38.1 |
| 10' | 19 |
| 11' | 174.8 |
| 12' | 166.8 |
| 1-OAc (CH3) | 20.7 |
| 1-OAc (carbonyl) | 169.5 |
| 2-OAc (CH3) | 21.2 |
| 2-OAc (carbonyl) | 169 |
| 5-OAc (CH3) | 21.2 |
| 5-OAc (carbonyl) | 170 |
| 7-OAc (CH3) | 21.5 |
| 7-OAc (carbonyl) | 170.2 |
| 8-OAc (CH3) | 20.7 |
| 8-OAc (carbonyl) | 169.1 |
| 11-OAc (CH3) | 21.8 |
| 11-OAc (carbonyl) | 170.4 |
