9α,10ß-Dihydroxy-2α-acetoxy-5α-cinnamoyloxy-taxa4(20),11-diene-13-one

9α,10ß-Dihydroxy-2α-acetoxy-5α-cinnamoyloxy-taxa4(20),11-diene-13-one

Common Name: 9α,10ß-Dihydroxy-2α-acetoxy-5α-cinnamoyloxy-taxa4(20),11-diene-13-one

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C31H38O7/c1-17-22(33)16-21-28(37-19(3)32)26-18(2)23(38-24(34)13-12-20-10-8-7-9-11-20)14-15-31(26,6)29(36)27(35)25(17)30(21,4)5/h7-13,21,23,26-29,35-36H,2,14-16H2,1,3-6H3/b13-12+/t21-,23-,26-,27+,28?,29-,31+/m0/s1

InChIKey: VINWCUNFNJBSQA-BEJJVMEWSA-N

Formula: C31H38O7

Molecular Weight: 523.2696

Exact Mass: 523.2694

NMR Solvent: CDCl3

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

Calibration: TMS

NMR references: Shi, Q. W.

Sauriol, F.

Mamer, O.

Zamir, L. O. Bioorg. Med. Chem. 2003, 11, 293.

Species: Air-dried needles of Taxus canadesis

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 2.15 om
2 5.51 dd 6.2, 1.8
3 3.36 d 6.1
5 5.32 ot 2.7
6a 1.97 br ddd 14.3, 4.9, 2.4
6b 1.22 om
7a 1.79 m
7b 1.5 m
9 4.18 d 9.1
10 4.89 dd 9.1
14a 2.83 dd 20, 7
14b 2.42 d 20
16 1.22 s
17 1.7 s
18 2.16 s
19 1.1 s
20a 5.31 s
20b 4.84 s
OAc 2.06 s
2' 6.43 d 16
3' 7.64 d 16
O' 7.75 d 7.5
m 7.44 t 7.7
p 7.39 m 16

Carbon NMR Peaks

Position PPM
1 48.8
2 69.6
3 43
4 142.8
5 78.5
6 28.3
7 26.2
8 44.7
9 77.6
10 73.2
11 155.5
12 136.2
13 200
14 36.1
15 38.7
16 37.4
17 25.1
18 13.9
19 17.62
20 116.4