Triptogelin C-3

Triptogelin C-3

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

Proton NMR Peaks

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

Carbon NMR Peaks

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