(3E,8E)-2α,7β,9,10β,13α,20-hexaacetoxy-5-[(Z)-20 -acetoxycinnamoyloxy]-3,8-secotaxa-3,8,11-triene

(3E,8E)-2α,7β,9,10β,13α,20-hexaacetoxy-5-[(Z)-20 -acetoxycinnamoyloxy]-3,8-secotaxa-3,8,11-triene

Common Name: (3E,8E)-2α,7β,9,10β,13α,20-hexaacetoxy-5-[(Z)-20 -acetoxycinnamoyloxy]-3,8-secotaxa-3,8,11-triene

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C43H52O16/c1-22-34(53-25(4)45)19-33-37(55-27(6)47)18-32(21-52-24(3)44)36(59-42(51)38(56-28(7)48)17-31-15-13-12-14-16-31)20-35(54-26(5)46)23(2)40(57-29(8)49)41(58-30(9)50)39(22)43(33,10)11/h12-18,33-37,41H,19-21H2,1-11H3/b32-18+,38-17-,40-23-/t33-,34?,35?,36-,37?,41?/m0/s1

InChIKey: QDWPZXYTXRKVRK-PIYVQPNKSA-N

Formula: C43H52O16

Molecular Weight: 824.3255

Exact Mass: 824.3253

NMR Solvent: CDCl3

MHz: 500 (1H); 125 (13C)

Calibration: TMS

NMR references: Shi, Q. W.

Oritani, T.

Horiguchi, T.

Sugiyama, T.

Yamada, T. Biosci. Biotechnol. Biochem. 1999, 63, 756.

Species: needles of T. mairei in Jiangxi province in 1995

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.8 m
2 5.79 dd 4.64, 10.5
3 5.83 br.d 10.5
5 5.75 s
6a 2.1 m
6b 2.62 ddd 2.93, 10.79, 16.11
7 5.58 br.d 10.79
10 7.27 br.s
13 5.2 br.d 8.79
14a 2.04 m
14b 2.49 ddd 7.57, 8.79, 16.11
16 1.1 s
17 1.3 s
18 2.21 br.s
19 1.66 br.s
20a 4.91 d 12.94
20b 4.43 d 12.94
3' 7.75 s
5',9' 7.55 m
6',8' 7.42 m
7' 7.42 m
2-OAc 2.22 s
7-OAc 2.08 s
9-OAc 2.05 s
10-OAc 2.01 s
13-OAc 1.96 s
20-OAc 1.79 s
2'-OAc 2.34 s

Carbon NMR Peaks

Position PPM
1 46.3
2 68.79
3 125.28
4 132.02
5 71.19
6a 35.5
7 66.56
8 124.43
9 154.68
10 68.31
11 136.81
12 136.27
13 69.45
14a 25.12
15 36.17
16 33.17
17 25.45
18 17.24
19 12.32
20a 59.73
1' 161.55
2' 135.27
3' 128.65
4' 131.92
5',9' 130.32
6'8' 129.02
7' 130.28