2α-Acetoxy-5α,9α,10ß-trihydroxy-3,11-cyclotax-4(20)-en-13-one

2α-Acetoxy-5α,9α,10ß-trihydroxy-3,11-cyclotax-4(20)-en-13-one

Common Name: 2α-Acetoxy-5α,9α,10ß-trihydroxy-3,11-cyclotax-4(20)-en-13-one

Synonyms: (12α)-2α-Acetoxy-5α,9α,10ß-trihydroxy-3,11-cyclotax-4(20)-en-13-one

CAS Registry Number:

InChI: InChI=1S/C22H34O6/c1-10-14(24)7-8-22(6)17(10)19(28-12(3)23)13-9-15(25)11(2)16(21(13,4)5)18(26)20(22)27/h11,13-14,16-20,24,26-27H,1,7-9H2,2-6H3/t11-,13-,14-,16?,17?,18+,19?,20-,22+/m0/s1

InChIKey: LPUOUPQZANIOFA-PAYIFCPGSA-N

Formula: C22H32O6

Molecular Weight: 392.2197

Exact Mass: 392.2204

NMR Solvent: CDCl3

MHz: 500/300 for H, 125 for C

Calibration: TMS

NMR references: Shi, Q. W.

Oritani, T.

Kiyota, H.

Zhao, D. Phytochemistry 2000, 54, 829.

Species: T yunnanensis seeds of Congteng, Yunnan, China

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 2.06 br d 6.9
2 6.02 d 5.5
5 4.73 br t 8.9
6a 1.92 m
6b 1.45 m
7a 1.05 m
7b 1.8 m
9 4.27 d 9.4, 9.4
10 4.2 d
12 3.71 q 7.1
13 5.47 br t 6.4
14a 2.6 br d 19.8
14b 2.46 dd 6.9, 19.8
16 1.52 s
17 1.25 s
18 1.43 d 7.1
19 1.22 s
20a 5.68 br s
20b 5.52 br s
2-OAc 2.05 s
13-OAc 1.99 s

Carbon NMR Peaks

Position PPM
1 48.7
2 77.7
3 66.7
4 149.2
5 75.7
6 28.5
7 30.6
8 45.1
9 85
10 82.6
11 59
12 53.7
13 121.6
14 29.8
15 42.8
16 29.6
17 27.6
18 17.3
19 27
20 125.6
2-OAc 22170.5