Spektraris NMR
Triptogelin A-6
Common Name: Triptogelin A-6
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H43NO11/c1-26-24-32(52-38(47)28-16-9-6-10-17-28)35(54-39(48)29-18-11-7-12-19-29)43(5)37(55-40(49)30-20-13-8-14-21-30)34(53-41(50)31-22-15-23-45-25-31)33-36(51-27(2)46)44(26,43)56-42(33,3)4/h6-23,25-26,32-37H,24H2,1-5H3/t26-,32+,33-,34-,35+,36-,37-,43+,44-/m1/s1
InChIKey: InChIKey=FMSHZBLGSXKBSB-QHAVYKARSA-N
Formula: C44H43N1O11
Molecular Weight: 761.824
Exact Mass: 761.28361
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:
Notes: 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)
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 5.82 | d | 3.9 |
| 2 | 5.79 | dd | 5.9, 3.9 |
| 3 (stereochemistry unknown) | 2.07 | d | 15.6 |
| 3 (stereochemistry unknown) | 2.57 | ddd | 15.9, 5.9, 3.4 |
| 4 | 2.47 | m | |
| 6 | 6.29 | s | |
| 7 | 2.7 | d | 4.4 |
| 8 | 5.87 | dd | 4.9, 4.4 |
| 9 | 5.77 | d | 4.9 |
| 12 | 1.69 | s | |
| 13 | 1.52 | s | |
| 14 | 1.41 | d | 7.8 |
| 15 | 2 | s | |
| 6-OAc | 2.15 | s | |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 6.82 | t | 7.3 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 6.97 | t | 7.3 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 7.1 | t | 7.3 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 7.23 | t | 7.3 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 7.45 | m | |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 7.58 | t | 7.3 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 7.99 | d | 7.3 |
| 8-O-Nicotinoyl (position unknown) | 7.42 | m | |
| 8-O-Nicotinoyl (position unknown) | 8.31 | dt | 7.8, 2 |
| 8-O-Nicotinoyl (position unknown) | 8.8 | dd | 4.9, 2 |
| 8-O-Nicotinoyl (position unknown) | 9.25 | d | 2 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 76.4 |
| 2 | 70.8 |
| 3 | 31.3 |
| 4 | 33.5 |
| 5 | 90.8 |
| 6 | 74.7 |
| 7 | 53 |
| 8 | 72.4 |
| 9 | 74.7 |
| 10 | 49 |
| 11 | 82.1 |
| 12 | 24.2 |
| 13 | 30.7 |
| 14 | 18.5 |
| 15 | 14.6 |
| 6-OAc (CH3) | 2.12 |
| 6-OAc (carbonyl) | 169.9 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 127.5 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 127.8 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 128.6 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 219.1 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 129.2 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 129.5 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 132.3 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 132.5 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 133 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 164.8 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 165.2 |
| 1-O-, 2-O- or 9-O-Benzoyl (position unknown) | 165.8 |
| 8-O-Nicotinoyl (position unknown) | 123.5 |
| 8-O-Nicotinoyl (position unknown) | 137.1 |
| 8-O-Nicotinoyl (position unknown) | 151 |
| 8-O-Nicotinoyl (position unknown) | 153.6 |
| 8-O-Nicotinoyl (position unknown) | 164.1 |
