Baccatin I

Baccatin I

Common Name: Baccatin I

Synonyms:

CAS Registry Number: 30244-35-0

InChI: InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3

InChIKey: InChIKey=NHMSEMKTDAYSGW-UHFFFAOYSA-N

Formula: C32H44O13

Molecular Weight: 636.68

Exact Mass: 636.2782

NMR Solvent: CDCl3

MHz: 20.1 or 25.2

Calibration: TMS

NMR references: Rojas, A.C., De Marcano, D., Méndez, B., and de Méndez, J. (1983). Carbon-13 NMR spectra of taxane-type diterpenes: Oxiranes and oxetanes. Org. Magn. Reson. 21, 257–260.

Species: Taxus

Notes: No proton NMR data available.

Carbon NMR Peaks

Position PPM
1 47.9
2 69
3 39.2
4 58.7
5 77.7
6 31.3
7 75.6
8 46.6
9 71.2
10 70.2
11 134.4
12 138
13 70
14 28.9
15 38.4
16 27.1
17 31.3
18 15.3
19 13.8
20 49.7
OAc CH3 20.6
OAc CH3 20.9
OAc CH3 21
OAc CH3 21.4
OAc CH3 21.4
OAc CH3 21.6
OAc C=O 168
OAc C=O 168.8
OAc C=O 169
OAc C=O 169.5
OAc C=O 169.5
OAc C=O 169.9