Spektraris NMR
Wilfordinine H
Common Name: Wilfordinine H
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-35(49)26-10-9-15-53-26)61-36(50)37(6,51)13-11-24-12-14-42-16-25(24)34(48)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37?,38+,39+,40-,41+/m1/s1
InChIKey: InChIKey=SJYNMWMUXAYJTQ-MIFXYLFUSA-N
Formula: C41H47N1O20
Molecular Weight: 873.80658
Exact Mass: 873.269143
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 | 5.69 | d | 3.6 |
| 2 | 5.35 | dd | 2.7, 3.6 |
| 3 | 5.02 | d | 2.7 |
| 5 | 6.94 | s | |
| 6 | 2.38 | d | 3.8 |
| 7 | 5.54 | dd | 3.8, 5.9 |
| 8 | 5.41 | d | 5.9 |
| 11a | 5.55 | d | 13.4 |
| 11b | 4.31 | d | 13.4 |
| 12 | 1.62 | s | |
| 14 | 1.66 | s | |
| 15a | 5.87 | d | 12.1 |
| 15b | 3.74 | d | 12.1 |
| 2' | 9 | s | |
| 5' | 7.24 | d | 5.1 |
| 6' | 8.63 | d | 5.1 |
| 7a' | 3.93 | m | |
| 7b' | 2.63 | m | |
| 8a' | 2.46 | m | |
| 8b' | 1.93 | m | |
| 10' | 1.47 | s | |
| 1-OAc | 1.87 | s | |
| 5-OAc | 2.19 | s | |
| 7-OAc | 2.26 | s | |
| 8-OAc | 1.98 | s | |
| 11-OAc | 2.2 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 73.1 |
| 2 | 68.7 |
| 3 | 76.8 |
| 4 | 69.9 |
| 5 | 73.6 |
| 6 | 51.3 |
| 7 | 68.9 |
| 8 | 70.7 |
| 9 | 52.4 |
| 10 | 94.3 |
| 11 | 60.5 |
| 12 | 22.8 |
| 13 | 85 |
| 14 | 17.9 |
| 15 | 70 |
| 2' | 150.9 |
| 3' | 126 |
| 4' | 155.4 |
| 5' | 125.7 |
| 6' | 152.9 |
| 7' | 28.1 |
| 8' | 39.4 |
| 9' | 77.6 |
| 10' | 28 |
| 11' | 172.1 |
| 12' | 167.9 |
| 1-OAc (CH3) | 20.5 |
| 1-OAc (carbonyl) | 170 |
| 5-OAc (CH3) | 21.6 |
| 5-OAc (carbonyl) | 169.8 |
| 7-OAc (CH3) | 21 |
| 7-OAc (carbonyl) | 170.2 |
| 8-OAc (CH3) | 20.5 |
| 8-OAc (carbonyl) | 169 |
| 11-OAc (CH3) | 21.1 |
| 11-OAc (carbonyl) | 170 |
| 2-OFuranyl (position unknown) | 161 |
| 2-OFuranyl (position unknown) | 148.8 |
| 2-OFuranyl (position unknown) | 118.2 |
| 2-OFuranyl (position unknown) | 109.8 |
| 2-OFuranyl (position unknown) | 144.4 |
