13-Oxo-7,9-bisdeacetylbaccatin VI

13-Oxo-7,9-bisdeacetylbaccatin VI

Common Name: 13-Oxo-7,9-bisdeacetylbaccatin VI

Synonyms: Taxuspinanane D

CAS Registry Number: 198631-39-9

InChI: InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,20-21,23-26,35-36,38H,12-14H2,1-6H3/t20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1

InChIKey: InChIKey=GERGUKHEZFJMEB-NGHSAJJSSA-N

Formula: C31H38O11

Molecular Weight: 586.63

Exact Mass: 586.2414

NMR Solvent: CDCl3

MHz: Not clear in reference.

Calibration: Not mentioned in reference.

NMR references: Morita, H., Gonda, A., Wei, L., Yamamura, Y., Wakabayashi, H., Takeya, K., and Itokawa, H. (1998). Four New Taxoids from Taxus cuspidata var. nana. Planta Medica 64, 183–186.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 5.87 d 5.9
3 3.19 d 5.9
5 4.87 d 9
6α 2.51 m
6β 1.91 m
7 4.44 dd 17.6, 7.5
9 4.44 d 10.6
10 6.28 d 10.6
14α 2.89 d 19.6
14β 2.64 d 19.6
16 1.7 s
17 1.25 s
18 2.1 s
19 1.78 s
20a 4.35 d 8.5
20b 4.15 d 8.5
4-AcO 2.18 s
10-AcO 2.19 s
2-BzO 8.08 dd 7.5, 1.3
2-BzO 7.5 t 7.5
2-BzO 7.63 t 7.5

Carbon NMR Peaks

Position PPM
1 78.39
2 71.72
3 45.91
4 81.58
5 83.95
6 37.97
7 73.84
8 45.02
9 76.31
10 73.73
11 154.36
12 140.11
13 198.42
14 42.97
15 43.33
16 20.53
17 34.73
18 13.96
19 12.01
20 76.38
4-AcO 21.93
4-AcO 170.11
10-AcO 21.3
10-AcO 170.33
2-BzO 134
2-BzO 128.81
2-BzO 130.11
2-BzO 129.37
2-BzO 166.95