Triptogelin B-2

Triptogelin B-2

Common Name: Triptogelin B-2

Synonyms:

CAS Registry Number: 135153-78-5

InChI: InChI=1S/C37H39NO9/c1-22-18-19-27(44-34(42)26-17-12-20-38-21-26)36(5)31(46-33(41)25-15-10-7-11-16-25)29(45-32(40)24-13-8-6-9-14-24)28-30(43-23(2)39)37(22,36)47-35(28,3)4/h6-17,20-22,27-31H,18-19H2,1-5H3/t22-,27+,28-,29-,30-,31-,36+,37-/m1/s1

InChIKey: InChIKey=VXKXHUUBMHAIND-DNLBTEDLSA-N

Formula: C37H39N1O9

Molecular Weight: 641.70686

Exact Mass: 641.262482

NMR Solvent: CDCl3 and pyridine-d5

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: poorly annotated spectral peaks

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 5.66 d 3.9
2 5.53 dd 6.2, 3.9
3 1.9 d 15
4 2.42 m
6 6.33 s
7 2.65 d 4.4
8 5.83 dd 5.4, 4.4
9 5.72 d 5.4
12 1.65 s
13 1.5 s
14 1.33 d 7.8
15 1.88 s
1-ONicotinoyl (position unknown) 6.77
1-ONicotinoyl (position unknown) 7.76
1-ONicotinoyl (position unknown) 8.35
1-ONicotinoyl (position unknown) 8.81
6-OAc (methyl group) 2.15
8-OBenzoyl (position unknown) 7.48
8-OBenzoyl (position unknown) 7.59
8-OBenzoyl (position unknown) 8.05
9-OBenzoyl (position unknown) 7.03
9-OBenzoyl (position unknown) 7.27
9-OBenzoyl (position unknown) 7.48

Carbon NMR Peaks

Position PPM
1 79.6
2 26.5
3 22.4
4 33.8
5 91.2
6 71.6
7 52.9
8 74.6
9 74.9
10 49.1
11 81.9
12 24.2
13 30.6
14 12.5
15 16.7
Carbonyl group (position unknown) 164.1
Carbonyl group (position unknown) 164.9
Carbonyl group (position unknown) 165.4
Carbonyl group (position unknown) 170