4-Deacetylbaccatin IV

4-Deacetylbaccatin IV

Common Name: 4-Deacetylbaccatin IV

Synonyms:

CAS Registry Number: 156576-69-1

InChI: InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(40-15(3)32)10-21-29(24,36)12-38-21)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25-,26-,28+,29-,30+/m0/s1

InChIKey: InChIKey=LQDFENRLHNZSAL-XTZWBXJPSA-N

Formula: C30H42O13

Molecular Weight: 610.65

Exact Mass: 610.2625

NMR Solvent: CDCl3

MHz: 300.0

Calibration: TMS

NMR references: Appendino, G., Cravotto, G., Enriù, R., Gariboldi, P., Barboni, L., Torregiani, E., Gabetta, B., Zini, G., and Bombardelli, E. (1994). Taxoids from the Roots of Taxus × media cv. Hicksii. J. Nat. Prod. 57, 607–613.

Species: Taxus

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 5.64 d 5.5
2 2.69 d 5.5
3 4.8 dd 8.1, 2.6
5 2.35 m
6 1.9 m
7 5.25 t 9.2
9 5.84 d 11
10 6.05 d 11
13 5.72 br dd 9.7, 3.3
14α 2.4 dd 15.5, 9.7
14β 2.25 dd 15.5, 3.7
16 1.65 s
17 1.08 s
18 2.03 br s
19 1.45 s
20a 4.41 d 7.7
20b 4.36 d 7.7
Ac 2.12 s
Ac 2.1 s
Ac 2.1 s
Ac 2.08 s
Ac 2.01 s

Carbon NMR Peaks

Position PPM
1 77.36
2 72.54
3 50.5
4 74.96
5 86.31
6 33.91
7 70.97
8 45.15
9 74.81
10 70.71
11 136.44
12 139.74
13 71
14 35.85
15 42.12
16 20.31
17 29.81
18 16.4
19 13.16
20 79.74
Ac 170.97
Ac 169.99
Ac 169.99
Ac 169.99
Ac 169.09
Ac 21.25
Ac 21.25
Ac 21.07
Ac 20.9
Ac 20.63