Spektraris NMR
Triptogelin E-3
Common Name: Triptogelin E-3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H42O7/c1-8-19(2)28(34)36-24-16-20(3)31-18-23(29(5,6)38-31)17-25(30(31,7)27(24)35-21(4)32)37-26(33)15-14-22-12-10-9-11-13-22/h9-15,19-20,23-25,27H,8,16-18H2,1-7H3/b15-14+/t19?,20-,23-,24+,25-,27+,30-,31+/m1/s1
InChIKey: InChIKey=NVFCLOIFOWKEPZ-MWCSWTNKSA-N
Formula: C31H42O7
Molecular Weight: 526.66098
Exact Mass: 526.293054
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 | 5.59 | s | |
| 2 | 5.59 | s | |
| 3 (stereochemistry unknown) | 1.73 | d | 13.7 |
| 3 (stereochemistry unknown) | 2.44 | ddd | 13.7, 6.8, 3.4 |
| 4 | 1.91 | m | |
| 6 | 1.88 | m | |
| 7 | 2.1 | m | |
| 8 (stereochemistry unknown) | 2.12 | m | |
| 8 (stereochemistry unknown) | 2.17 | ddd | 16.6, 6.8, 3.9 |
| 9 | 4.76 | d | 6.8 |
| 12 | 1.36 | s | |
| 13 | 1.21 | s | |
| 14 | 1.25 | d | 8.1 |
| 15 | 1.4 | s | |
| OAcetyl (CH3) | 1.8 | s | |
| OCinnamoyl (position unknown) | 6.38 | d | 16.1 |
| OCinnamoyl (position unknown) | 7.66 | d | 16.1 |
| OCinnamoyl (position unknown) | 7.35 | m | |
| OCinnamoyl (position unknown) | 7.37 | d | 7.8 |
| OCinnamoyl (position unknown) | 7.54 | t | 7.8 |
| O-2-Methylbutanyol (position unknown) | 0.9 | t | 7.3 |
| O-2-Methylbutanyol (position unknown) | 1.13 | d | 6.8 |
| O-2-Methylbutanyol (position unknown) | 1.46 | m | |
| O-2-Methylbutanyol (position unknown) | 1.68 | m | |
| O-2-Methylbutanyol (position unknown) | 2.34 | m | 6.8 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 71.7 |
| 2 | 70.3 |
| 3 | 31.3 |
| 4 | 39.8 |
| 5 | 87.4 |
| 6 | 36.1 |
| 7 | 44 |
| 8 | 31.7 |
| 9 | 73.8 |
| 10 | 47.4 |
| 11 | 82.6 |
| 12 | 24.5 |
| 13 | 30.4 |
| 14 | 19.3 |
| 15 | 20.8 |
| OAcetyl (CH3) | 20.3 |
| OAcetyl (carbonyl) | 170.2 |
| OCinnamoyl (position unknown) | 119.2 |
| OCinnamoyl (position unknown) | 128.6 |
| OCinnamoyl (position unknown) | 129.7 |
| OCinnamoyl (position unknown) | 130.6 |
| OCinnamoyl (position unknown) | 135 |
| OCinnamoyl (position unknown) | 145.2 |
| OCinnamoyl (position unknown) | 166.2 |
| O-2-Methylbutanyol (position unknown) | 11.7 |
| O-2-Methylbutanyol (position unknown) | 17 |
| O-2-Methylbutanyol (position unknown) | 26.9 |
| O-2-Methylbutanyol (position unknown) | 41.9 |
| O-2-Methylbutanyol (carbonyl) | 175.8 |
