Spektraris NMR
Wilfordinine J
Common Name: Wilfordinine J
Synonyms: Wilfornine J
CAS Registry Number:
InChI: InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(50-19(5)40)27(43)35(14-47-17(3)38)30(52-21(7)42)25(49-18(4)39)24-28(51-20(6)41)36(35,34(29,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15?,16?,24-,25-,26-,27+,28-,29+,30-,33+,34+,35+,36+/m1/s1
InChIKey: InChIKey=HVIXLNKRVQWIFN-HUBFAFNTSA-N
Formula: C36H45N1O17
Molecular Weight: 763.739
Exact Mass: 763.268749
NMR Solvent: CDCl3
MHz: 400 (1H), 100 (13C)
Calibration: TMS
NMR references: 1H, 13C - Duan, H., Takaishi, Y., Momota, H, Ohmoto, Y., Taki, T., Jia, Y., Li, D. (2001) Immunosuppressive sesquiterpene alkaloids from Tripterygium wilfordii. J. Nat. Prod. 64, 582-587;
Species: Tripterygium wilfordii - Duan, H., Takaishi, Y., Momota, H, Ohmoto, Y., Taki, T., Jia, Y., Li, D. (2001) Immunosuppressive sesquiterpene alkaloids from Tripterygium wilfordii. J. Nat. Prod. 64, 582-587;
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 4.42 | d | 5.6 |
| 2 | 5.1 | dd | 2.4, 5.6 |
| 3 | 4.77 | d | 2.4 |
| 5 | 6.76 | s | |
| 6 | 2.38 | d | 3.8 |
| 7 | 5.53 | dd | 3.8, 5.6 |
| 8 | 5.57 | d | 5.6 |
| 11a | 5.11 | d | 13.2 |
| 11b | 4.6 | d | 13.2 |
| 12 | 1.53 | s | |
| 14 | 1.71 | s | |
| 15a | 6.01 | d | 11.5 |
| 15b | 3.68 | d | 11.5 |
| 2' | 8.98 | s | |
| 5' | 7.37 | d | 5.1 |
| 6' | 8.71 | d | 5.1 |
| 7a' | 4.67 | q | 7.1 |
| 8a' | 2.41 | q | 7.2 |
| 9' | 1.37 | d | 7.1 |
| 10' | 1.07 | d | 7.2 |
| 2-OAc | 2.18 | s | |
| 5-OAc | 2.2 | s | |
| 7-OAc | 2.17 | s | |
| 8-OAc | 1.98 | s | |
| 11-OAc | 2.26 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 72.7 |
| 2 | 73.3 |
| 3 | 75.9 |
| 4 | 70.7 |
| 5 | 73.2 |
| 6 | 50.5 |
| 7 | 69.7 |
| 8 | 1.8 |
| 9 | 51.9 |
| 10 | 94 |
| 11 | 61.4 |
| 12 | 23.4 |
| 13 | 84.5 |
| 14 | 18.5 |
| 15 | 70.3 |
| 2' | 150.9 |
| 3' | 125.4 |
| 4' | 156.3 |
| 5' | 121.6 |
| 6' | 152.9 |
| 7' | 33.4 |
| 8' | 45.7 |
| 9' | 11.5 |
| 10' | 10 |
| 11' | 173.6 |
| 12' | 168 |
| 2-OAc (CH3) | 21.1 |
| 5-OAc (CH3) | 21.7 |
| 7-OAc (CH3) | 21 |
| 8-OAc (CH3) | 20.8 |
| 11-OAc (CH3) | 21.4 |
| 2-OAc (carbonyl) | 170.3 |
| 5-OAc (carbonyl) | 169.9 |
| 7-OAc (carbonyl) | 170.2 |
| 8-OAc (carbonyl) | 169.9 |
| 11-OAc (carbonyl) | 169.8 |
