Spektraris NMR
Triptogelin E-4
Common Name: Triptogelin E-4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H30O6/c1-14-11-18(26)20(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)12-17-13-24(14,23)30-22(17,3)4/h6-10,14,17,19-20H,11-13H2,1-5H3/t14-,17-,19-,20+,23-,24+/m1/s1
InChIKey: InChIKey=SDZIOQMTTOGBTB-NQAUQZGKSA-N
Formula: C24H30O6
Molecular Weight: 414.4914
Exact Mass: 414.204239
NMR Solvent: CDCl3
MHz: 400(1H); 100(13C)
Calibration: TMS
NMR references: Takaishi, Y., Tamai, S., Nakano, K., Murakami, K., Tomimatsu, T. (1991) Structures of sesquiterpene polyol esters from Tripterygium wilfordii var. regelii. Phytochemistry 30, 3027-3031.
Species: Tripterygium wilfordii var. regelii - Takaishi, Y., Tamai, S., Nakano, K., Murakami, K., Tomimatsu, T. (1991) Structures of sesquiterpene polyol esters from Tripterygium wilfordii var. regelii. Phytochemistry 30, 3027-3031.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 5.93 | s | |
| 3 (stereochemistry unknown) | 2.22 | dd | 13, 1.5 |
| 3 (stereochemistry unknown) | 3.34 | dd | 13, 7.8 |
| 4 | 2.43 | q, d | 7.8, 1.5 |
| 6 (stereochemistry unknown) | 2.02 | d | 13.6 |
| 6 (stereochemistry unknown) | 2.24 | m | |
| 8 | 2.18 | m | |
| 9 | 5 | d | 6.4 |
| 12 | 1.45 | s | |
| 13 | 1.3 | s | |
| 14 | 1.07 | d | 7.8 |
| 15 | 1.19 | s | |
| OAcetyl (CH3) | 1.74 | s | |
| OBenzoyl (position unknown) | 7.47 | t | 7.8 |
| OBenzoyl (position unknown) | 7.56 | t | 7.8 |
| OBenzoyl (position unknown) | 8.02 | d | 7.8 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 77.6 |
| 2 | 205.2 |
| 3 | 44.1 |
| 4 | 43.2 |
| 5 | 86.1 |
| 6 | 36.3 |
| 7 | 44.2 |
| 8 | 31.6 |
| 9 | 74.2 |
| 10 | 59.9 |
| 11 | 83.1 |
| 12 | 24.3 |
| 13 | 30.2 |
| 14 | 18.7 |
| 15 | 19.3 |
| OAcetyl (CH3) | 20 |
| OAcetyl (carbonyl) | 169.4 |
| OBenzoyl (position unknown) | 128.4 |
| OBenzoyl (position unknown) | 129.7 |
| OBenzoyl (position unknown) | 129.8 |
| OBenzoyl (position unknown) | 133.3 |
| OBenzoyl (carbonyl) | 165.4 |
