Common Name: Triptogelin C-3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H42O9/c1-9-17(2)27(34)38-23-15-18(3)31-25(36-19(4)32)22(29(6,7)40-31)16-24(30(31,8)26(23)37-20(5)33)39-28(35)21-13-11-10-12-14-21/h10-14,17-18,22-26H,9,15-16H2,1-8H3/t17?,18-,22-,23+,24+,25-,26+,30-,31-/m1/s1
InChIKey: InChIKey=DJGBBNKGZBINNI-HBRMKYCUSA-N
Formula: C31H42O9
Molecular Weight: 558.65978
Exact Mass: 558.282883
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: 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: poor annotation of NMR signals
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
1 | 5.6 | d | 3.9 |
2 | 5.64 | dd | 6.4, 3.9 |
3 (stereochemistry unknown) | 1.79 | d | 16.1 |
3 (stereochemistry unknown) | 2.45 | m | |
4 | 2.35 | m | |
6 | 5.43 | s | |
7 | 2.24 | m | |
8 (stereochemistry unknown) | 2.16 | d | 15.4 |
8 (stereochemistry unknown) | 2.46 | m | |
9 | 4.97 | d | 7.8 |
12 | 1.41 | s | |
13 | 1.41 | s | |
14 | 1.23 | d | 7.8 |
15 | 1.49 | s | |
side chain (position unknown) | 0.88 | t | 7.3 |
side chain (position unknown) | 1.12 | d | 6.8 |
side chain (position unknown) | 1.65 | m | |
side chain (position unknown) | 2.34 | m |
Position | PPM |
---|---|
1 | 71.2 |
2 | 69.4 |
3 | 31.2 |
4 | 33.7 |
5 | 89.6 |
6 | 79.2 |
7 | 48.8 |
8 | 31.6 |
9 | 73 |
10 | 49.8 |
11 | 82.9 |
12 | 26 |
13 | 30.6 |
14 | 18.9 |
15 | 20.6 |
Carbonyl (position unknown) | 165.5 |
Carbonyl (position unknown) | 169.4 |
Carbonyl (position unknown) | 170.1 |
Carbonyl (position unknown) | 175.8 |
2-O-(2-Methylbutanoyl) (position unknown) | 11.5 |
2-O-(2-Methylbutanoyl) (position unknown) | 16.7 |
2-O-(2-Methylbutanoyl) (position unknown) | 26.6 |
2-O-(2-Methylbutanoyl) (position unknown) | 41.7 |
2-O-(2-Methylbutanoyl) (carbonyl) | 178.5 |