13-deacetoxy-13,15-epoxy-11(15→1)abeo-13-epi-baccatin VI

13-deacetoxy-13,15-epoxy-11(15→1)abeo-13-epi-baccatin VI

Common Name: 13-deacetoxy-13,15-epoxy-11(15→1)abeo-13-epi-baccatin VI

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(43-19(3)37)29(44-20(4)38)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)45-31(40)22-12-10-9-11-13-22/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24?,25-,27?,28+,29?,30?,33-,34+,35?/m1/s1

InChIKey: FUKMYZYWPILOFM-AOAWDCMWSA-N

Formula: C35H42O12

Molecular Weight: 654.6991

Exact Mass: 654

NMR Solvent: CDCl3

MHz: 300 (1H); 75 (13C)

Calibration:

NMR references: Barboni, L.

Gariboldi, P.

Torregiani, E.

Appendino, G.

Cravotto, G.

Bombardelli, E.

Gabetta, B.

Viterbo, D. J. Chem. Soc, Perkin trans. 1 1994, 21, 3233.

Species: Taxus x media Rehd. cv Hicksii roots

Notes: NMR callibration unknown

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 6.62 d 7.6
3 3.26 d 7.6
5 4.93 dd 9.9, 5.2
6α 2.46 m
6β 2 m
7 5.32 dd 12.5, 5.5
9 5 d 5.7
10 6.01 d 5.7
13 4.37 br d 1.8
14α 1.67 br d 8.2
14β 2.2 dd 8.2, 1.8
16 0.94 s
17 1.08 s
18 1.78 s
19 1.74 s
20α 4.25 d 7.8
20β 4.56 d 7.8
OAc 2.22 s
OAc 2.17 s
OAc 1.99 s
OAc 1.98 s
2', 6' 8.09 d 7.3
3', 5' 7.49 t 7.3
4' 7.62 t 7.3

Carbon NMR Peaks

Position PPM
1 67.1
2 65.8
3 44.9
4 82
5 84
6 31.8
7 70.5
8 43.4
9 73.2
10 65.8
11 133.6
12 148
13 81.4
14 45.8
15 78.6
16 26
17 28.6
18 11.8
19 13.1
20 77.5