Spektraris NMR
Wilfornine E
Common Name: Wilfornine E
Synonyms: (6α,26ξ)-26-Hydroxyevonimine
CAS Registry Number:
InChI: InChI=1S/C35H41NO18/c1-15(37)47-14-34-26(51-18(4)40)23(42)22-25(50-17(3)39)35(34)33(8,46)27(24(49-16(2)38)28(34)52-19(5)41)53-30(44)31(6,45)12-21-20(10-9-11-36-21)29(43)48-13-32(22,7)54-35/h9-11,22,24-28,45-46H,12-14H2,1-8H3/t22-,24+,25-,26-,27+,28+,31?,32+,33+,34-,35+/m1/s1
InChIKey: InChIKey=VSHGGGBTPSVIDX-WNMGNKJTSA-N
Formula: C36H43N1O18
Molecular Weight: 777.72252
Exact Mass: 777.248014
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 | 5.72 | d | 2.9 |
| 2 | 5.17 | dd | 3.1, 2.9 |
| 3 | 5.01 | d | 3.1 |
| 5 | 6.78 | s | |
| 6 | 3.05 | s | |
| 8 | 5.56 | s | |
| 11a | 4.86 | d | 13.1 |
| 11b | 4.53 | d | 13.1 |
| 12 | 1.65 | s | |
| 14 | 1.54 | s | |
| 15a | 5.92 | d | 12 |
| 15b | 3.75 | d | 12 |
| 4' | 8.17 | d | 7.8 |
| 5' | 7.24 | m | |
| 6' | 8.71 | d | 3.2 |
| 7a' | 4.09 | m | |
| 7b' | 2.88 | m | |
| 8a' | 2.47 | m | |
| 8b' | 2.22 | m | |
| 10' | 1.49 | s | |
| 1-OAc | 1.93 | s | |
| 2-OAc | 2.17 | s | |
| 5-OAc | 2.23 | s | |
| 8-OAc | 2.13 | s | |
| 11-OAc | 2.05 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 71.9 |
| 2 | 68.7 |
| 3 | 76.2 |
| 4 | 70.2 |
| 5 | 73.5 |
| 6 | 62.4 |
| 7 | 196 |
| 8 | 78.3 |
| 9 | 52.5 |
| 10 | 95.5 |
| 11 | 60.3 |
| 12 | 23.4 |
| 13 | 86.5 |
| 14 | 18.8 |
| 15 | 70 |
| 2' | 164.8 |
| 3' | 125.3 |
| 4' | 138.2 |
| 5' | 120.9 |
| 6' | 152.3 |
| 7' | 31.4 |
| 8' | 38.7 |
| 9' | 77.7 |
| 10' | 27.8 |
| 11' | 172.3 |
| 12' | 167.8 |
| 1-OAc (CH3) | 20.5 |
| 2-OAc (CH3) | 21.1 |
| 5-OAc (CH3) | 21.4 |
| 8-OAc (CH3) | 20.2 |
| 11-OAc (CH3) | 20.6 |
| 1-OAc (carbonyl) | 169.6 |
| 2-OAc (carbonyl) | 168.5 |
| 5-OAc (carbonyl) | 169.3 |
| 8-OAc (carbonyl) | 169.4 |
| 11-OAc (carbonyl) | 169.7 |
