Spektraris NMR
Triptogelin E-1
Common Name: Triptogelin E-1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O7/c1-8-17(2)25(31)34-22-14-18(3)29-16-21(27(5,6)36-29)15-23(28(29,7)24(22)33-19(4)30)35-26(32)20-12-10-9-11-13-20/h9-13,17-18,21-24H,8,14-16H2,1-7H3/t17?,18-,21-,22+,23-,24+,28-,29+/m1/s1
InChIKey: InChIKey=OIOVDTUFIONZMQ-VBBSPNLASA-N
Formula: C29H40O7
Molecular Weight: 500.6237
Exact Mass: 500.277404
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 | 5.58 | d | 3.4 |
| 2 | 5.62 | dd | 6.8, 3.4 |
| 3 (stereochemistry unknown) | 1.75 | d | 15.1 |
| 3 (stereochemistry unknown) | 2.47 | ddd | 15.1, 6.8, 3.4 |
| 4 | 1.95 | m | |
| 6 | 2.12 | s | |
| 7 | 2.04 | m | |
| 8 (stereochemistry unknown) | 2.07 | m | |
| 8 (stereochemistry unknown) | 2.33 | ddd | 16.6, 6.8, 3.9 |
| 9 | 4.96 | d | 6.8 |
| 12 | 1.37 | s | |
| 13 | 1.22 | s | |
| 14 | 1.27 | d | 8.3 |
| 15 | 1.4 | s | |
| OAcetyl (CH3) | 1.63 | s | |
| OBenzoyl (position unknown) | 7.43 | t | 7.8 |
| OBenzoyl (position unknown) | 7.54 | t | 7.8 |
| OBenzoyl (position unknown) | 8.07 | d | 6.8 |
| O-2-Methylbutanyol (position unknown) | 0.89 | t | 7.3 |
| O-2-Methylbutanyol (position unknown) | 1.46 | ||
| O-2-Methylbutanyol (position unknown) | 1.62 | m | |
| O-2-Methylbutanyol (position unknown) | 2.33 | m | 6.8 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 71.4 |
| 2 | 70.3 |
| 3 | 31.3 |
| 4 | 39.4 |
| 5 | 87.4 |
| 6 | 36 |
| 7 | 43.8 |
| 8 | 31.1 |
| 9 | 73.8 |
| 10 | 47.2 |
| 11 | 82.3 |
| 12 | 24.3 |
| 13 | 30.2 |
| 14 | 19.3 |
| 15 | 20.2 |
| OAcetyl (CH3) | 20.4 |
| OAcetyl (CH3) | 169.4 |
| OBenzoyl (position unknown) | 128.1 |
| OBenzoyl (position unknown) | 130.3 |
| OBenzoyl (position unknown) | 130.3 |
| benzoate (pos. unknown) | 133.1 |
| benzoate (pos. unknown) | 165.6 |
| O-2-Methylbutanyol (position unknown) | 11.6 |
| O-2-Methylbutanyol (position unknown) | 16.8 |
| O-2-Methylbutanyol (position unknown) | 26.6 |
| O-2-Methylbutanyol (position unknown) | 41.7 |
| O-2-Methylbutanyol (position unknown) | 175.9 |
