Spektraris NMR
Triptogelin A-7
Common Name: Triptogelin A-7
Synonyms:
CAS Registry Number: 135118-43-3
InChI: InChI=1S/C30H35NO9/c1-16-14-20(33)23(34)29(5)25(39-26(35)18-10-7-6-8-11-18)22(38-27(36)19-12-9-13-31-15-19)21-24(37-17(2)32)30(16,29)40-28(21,3)4/h6-13,15-16,20-25,33-34H,14H2,1-5H3/t16-,20+,21-,22-,23+,24-,25-,29+,30-/m1/s1
InChIKey: InChIKey=ZEERGMHBAXLRLB-JKPHUVMVSA-N
Formula: C30H35N1O9
Molecular Weight: 553.6002
Exact Mass: 553.231182
NMR Solvent: CDCl3
MHz: 400 (1H); 100 (13C)
Calibration: TMS
NMR references: Takaishi, Y., Tokura, K., Tamai, S., Ujita, K., Nakano, K., Tomimatsu, T. (1991) Sesquiterpene polyol esters from Tripterygium wilfordii var. regelii. Phytochemistry 30, 1567-1572
Species: Tripterygium wilfordii Hook fil var. regelii Makino - organ/tissue: achenes (Takaishi, Y., Tokura, K., Tamai, S., Ujita, K., Nakano, K., Tomimatsu, T. (1991) Sesquiterpene polyol esters from Tripterygium wilfordii var. regelii. Phytochemistry 30, 1567-1572)
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 4.07 | d | 3.4 |
| 2 | 4.05 | dd | 5.9, 3.4 |
| 3 | 1.9 | d | 13.2 |
| 3 | 2.18 | m | |
| 4 | 2.28 | m | |
| 6 | 6.2 | s | |
| 7 | 2.63 | d | 4.4 |
| 8 | 5.82 | dd | 4.9, 4.4 |
| 9 | 5.74 | d | 4.9 |
| 12 | 1.6 | s | |
| 13 | 1.45 | s | |
| 14 | 1.32 | d | 7.8 |
| 15 | 1.65 | s | |
| 6-OAc | 2.11 | s | |
| 9-O-Benzoyl (position unknown) | 7.34 | t | 7.3 |
| 9-O-Benzoyl (position unknown) | 7.51 | t | 7.3 |
| 9-O-Benzoyl (position unknown) | 7.9 | d | 7.3 |
| 8-O-Nicotinate (position unknown) | 7.44 | dd | 7.8, 4.9 |
| 8-O-Nicotinate (position unknown) | 8.35 | dt | 7.8, 2 |
| 8-O-Nicotinate (position unknown) | 8.8 | d | 4.9 |
| 8-O-Nicotinate (position unknown) | 9.25 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 76.9 |
| 2 | 71 |
| 3 | 32.5 |
| 4 | 33 |
| 5 | 91 |
| 6 | 75 |
| 7 | 52.5 |
| 8 | 72.5 |
| 9 | 76 |
| 10 | 49 |
| 11 | 81.5 |
| 12 | 24 |
| 13 | 31 |
| 14 | 18 |
| 15 | 13 |
| 6-OAc (CH3) | 21.3 |
| 6-OAc (carbonyl) | 170 |
| 9-O-Benzoyl (position unknown) | 128.5 |
| 9-O-Benzoyl (position unknown) | 129.6 |
| 9-O-Benzoyl (position unknown) | 137.2 |
| 9-O-Benzoyl (position unknown) | 151.1 |
| 9-O-Benzoyl (position unknown) | 153.6 |
| 9-O-Benzoyl (position unknown) | 166 |
| 8-O-Nicotinate (position unknown) | 123.5 |
| 8-O-Nicotinate (position unknown) | 126 |
| 8-O-Nicotinate (position unknown) | 137.2 |
| 8-O-Nicotinate (position unknown) | 151.1 |
| 8-O-Nicotinate (position unknown) | 153.6 |
| 8-O-Nicotinate (position unknown) | 164 |
| 8-O-Nicotinate (position unknown) | 164.4 |
