Spektraris NMR
Forrestine
Common Name: Forrestine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
InChIKey: InChIKey=LBQLWUULERJYOL-PDVUZMAKSA-N
Formula: C43H49N1O18
Molecular Weight: 867.84506
Exact Mass: 867.294964
NMR Solvent: CDCl3
MHz: 400 (1H), 125 (13C)
Calibration: TMS
NMR references: 1H, 13C - Chunquan, C. Jikai, L, Dagang, W. (1992) Forrestine, an alkaloid from Tripterygium forrestii. Phytochemistry 31, 4391-4392.
Species: Tripterygium forrestii - Chunquan, C. Jikai, L, Dagang, W. (1992) Forrestine, an alkaloid from Tripterygium forrestii. Phytochemistry 31, 4391-4392.
Notes: 13C Spectrum annotation incomplete; H-11 listed as ABq with very wide chemical shift range (4.38-5.46 ppm; used mean (4.92 ppm) for Spektraris table).
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 5.69 | d | 4.1 |
| 2 | 5.54 | m | |
| 3 | 4.86 | d | 2.4 |
| 6 | 7.04 | s | |
| 7 | 2.37 | d | 3.9 |
| 8 | 5.54 | m | |
| 9 | 5.41 | d | 5.9 |
| 11 | 4.92 | m | 13.5 |
| 12 | 1.71 | s | |
| 14 | 1.69 | s | |
| 15 | 3.71 | d | 11.5 |
| 15 | 5.98 | d | 11.5 |
| 2' | 8.71 | dd | 4.5, 2 |
| 3' | 7.26 | dd | 8, 2 |
| 4' | 8.07 | dd | 8, 2 |
| 7' | 4.68 | m | |
| 8' | 2.6 | m | |
| 9' | 1.42 | d | 7.6 |
| 10' | 1.21 | d | 7.1 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| ester carbonyl (position unknown) | 173.9 |
| ester carbonyl (position unknown) | 170.3 |
| ester carbonyl (position unknown) | 170 |
| ester carbonyl (position unknown) | 169.9 |
| ester carbonyl (position unknown) | 169.1 |
| ester carbonyl (position unknown) | 168.9 |
| ester carbonyl (position unknown) | 165.4 |
| ester carbonyl (position unknown) | 164.9 |
| 2' | 168.5 |
| 6' | 151.6 |
| 4' | 137.7 |
| 4" | 133.7 |
| 2" | 130 |
| 6" | 130 |
| 1" | 129 |
| 3" | 128.8 |
| 5" | 128.8 |
| 3' | 125.2 |
| 5' | 121.1 |
| 5 | 94.1 |
| 13 | 84.2 |
| sesquiterpene core (position unknown) | 75.8 |
| sesquiterpene core (position unknown) | 73.9 |
| sesquiterpene core (position unknown) | 73.3 |
| sesquiterpene core (position unknown) | 70.8 |
| sesquiterpene core (position unknown) | 69.4 |
| sesquiterpene core (position unknown) | 69.1 |
| 4 | 70.4 |
| 15 | 69.9 |
| 11 | 60.6 |
| 10 | 52.3 |
| 7 | 50.7 |
| 7' | 44.9 |
| 9' | 36.6 |
| 14 | 23.3 |
| 10' | 9.8 |
| OAc (CH3) (position unknown) | 21.6 |
| OAc (CH3) (position unknown) | 21.2 |
| OAc (CH3) (position unknown) | 21 |
| OAc (CH3) (position unknown) | 20.4 |
| OAc (CH3) (position unknown) | 20.4 |
