2-​Deacetoxydecinammoyl​taxinine J

2-​Deacetoxydecinammoyl​taxinine J

Common Name: 2-​Deacetoxydecinammoyl​taxinine J

Synonyms: 2-​Deacetoxy-​5α-​decinnamoyltaxinine J

CAS Registry Number: 87193-98-4

InChI: InChI=1S/C28H40O9/c1-13-20-10-19-11-22(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(12-21(13)33)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1

InChIKey: InChIKey=WOKHREABHMWBBE-CNZAUHOSSA-N

Formula: C28H40O9

Molecular Weight: 520.61

Exact Mass: 520.2672

NMR Solvent: CDCl3

MHz: 300.0

Calibration: TMS

NMR references: Barboni, L., Gariboldi, P., Appendino, G., Enriù, R., Gabetta, B., and Bombardelli, E. (1995). New taxoids from Taxus baccata L. Liebigs Annalen 1995, 345–349.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.78 m
2α 1.72 m
2β 1.88 m
3α 3.2 br d 5.4
5 4.28 t 3
6α 1.95 m
6β 1.65 m
7α 5.67 dd 11.6, 5.4
9 5.81 d 10.8
10 6.25 d 10.8
13 5.72 ddq 10.4, 4.7, 1.4
14α 1.08 dd 15.2, 4.7
14β 2.77 ddd 15.7, 10.7, 8.5
16 1.55 s
17 0.98 s
18 2.18 d 1.4
19 0.79 s
20A 5.16 d 1.2
20B 4.83 d 1.6
Ac 2.05 s
Ac 2.04 s
Ac 2.01 s
Ac 1.96 s

Carbon NMR Peaks

Position PPM
1 39.6
2 26.9
3 35.5
4 151.4
5 73.3
6 36
7 69.8
8 46.7
9 76.6
10 72.1
11 135.9
12 137.7
13 70
14 32.3
15 38.9
16 26.2
17 32.1
18 15.9
19 12.6
20 112.6
CH3CO 21.4
CH3CO 21
CH3CO 20.9
CH3CO 20.8
CH3CO 170.3
CH3CO 170
CH3CO 169.6
CH3CO 169.2