Spektraris NMR
Triptogelin A-10
Common Name: Triptogelin A-10
Synonyms:
CAS Registry Number: 135118-33-1
InChI: InChI=1S/C44H43NO11/c1-26-24-32(52-38(47)28-16-9-6-10-17-28)35(54-41(50)31-22-15-23-45-25-31)43(5)37(55-40(49)30-20-13-8-14-21-30)34(53-39(48)29-18-11-7-12-19-29)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=PXGYDUBLSIUJLR-QHAVYKARSA-N
Formula: C44H43N1O11
Molecular Weight: 761.8123
Exact Mass: 761.28361
NMR Solvent: CDCl3 and pyridine-d5
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: poorly annotated spectral peaks
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 5.85 | d | 3.9 |
| 2 | 5.8 | dd | 5.9, 3.9 |
| 3 (stereochemistry unknown) | 2.06 | d | 15.1 |
| 3 (stereochemistry unknown) | 2.59 | ddd | 15.1, 5.9, 3.4 |
| 4 | 2.48 | m | |
| 6 | 6.38 | s | |
| 7 | 2.68 | d | 4.4 |
| 8 | 5.86 | dd | 5.4, 4.4 |
| 9 | 5.77 | d | 5.4 |
| 12 | 1.69 | s | |
| 13 | 1.53 | s | |
| 14 | 1.44 | d | 7.8 |
| 15 | 1.98 | s | |
| 1-ONicotinoyl (position unknown) | 6.75 | ||
| 1-ONicotinoyl (position unknown) | 7.7 | ||
| 1-ONicotinoyl (position unknown) | 8.31 | ||
| 1-ONicotinoyl (position unknown) | 8.67 | ||
| 2-OBenzoyl (position unknown) | 7.4 | ||
| 2-OBenzoyl (position unknown) | 7.6 | ||
| 2-OBenzoyl (position unknown) | 7.97 | ||
| 6-OAc (methyl group) | 2.17 | ||
| 8-OBenzoyl (position unknown) | 6.98 | ||
| 8-OBenzoyl (position unknown) | 7.24 | ||
| 8-OBenzoyl (position unknown) | 7.5 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 77.1 |
| 2 | 70.6 |
| 3 | 31.3 |
| 4 | 33.4 |
| 5 | 90.8 |
| 6 | 74.8 |
| 7 | 53 |
| 8 | 71.6 |
| 9 | 74.7 |
| 10 | 48.8 |
| 11 | 82.2 |
| 12 | 24.2 |
| 13 | 30.7 |
| 14 | 18.5 |
| 15 | 14.4 |
| Carbonyl group (position unknown) | 164 |
| Carbonyl group (position unknown) | 164.9 |
| Carbonyl group (position unknown) | 165.4 |
| Carbonyl group (position unknown) | 166 |
| Carbonyl group (position unknown) | 169.9 |
