7,9-Dideacetyltaxayuntin

7,9-Dideacetyltaxayuntin

Common Name: 7,9-Dideacetyltaxayuntin

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23?,24-,25-,26?,29+,30-,31?/m0/s1

InChIKey: JVNBUTMHGUDQKH-MUYBVEOXSA-N

Formula: C31H40O11

Molecular Weight: 588.6411

Exact Mass: 587.9921

NMR Solvent: CHCl3

MHz: 400 (1H); 100 (13C)

Calibration:

NMR references: Shi-Zhou Zhong, Zhen-Xin Hua, Jing-Song Fan. A New Taxane Diterpene from Taxus yunnanensis. J. Nat. Prod. 1996, 59, 6, 603-605. Rao, K. V.

Bhakuni, R. S.

Hanuman, J. B.

Davies, R.

Johnson, J. Phytochemistry 1996, 41, 863.

Species: Taxus yunnanensis Cheng et L. K. Fu- collected in the Yunnan Province, China.

Notes: The carbon NMR data for C11 and C12 is interchangeable.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 5.94 d 7.7
3 2.92 d 7.8
5 4.94 dd 7.9, 2.3
6α 2.61 m
6β 1.75 m
7 4.41 m
9 4.58 dd 10.5, 7.7
10 6.41 d 10.5
13 4.5 m
14α 2.21 m
14β 1.58 m
16 1.17 s
17 1.12 s
18 1.95 s
19 1.84 s
20α 4.5 d 7.9
20β 4.41 d 7.9
7-OH 3.55
9-OH 4.18 d 7.7
13-OH 1.8 d 7.5
15- OH 2.76 s
2-AcO 2.01 s
7-AcO 2.15 s
o-Ph 7.93 dd 7.5, 1.5
m-Ph 7.45 m
p-Ph 7.57 m

Carbon NMR Peaks

Position PPM
1 67.66
2 68.17
3 44.19
4 80.33
5 85.06
6 37.92
7 72.69
8 43.01
9 78.38
10 71.56
11 135.11
12 150
13 77.66
14 39.71
15 76.03
16 25.9
17 27.79
18 11.87
19 11.87
20 74.92