7β-Acetoxy-9-acetylspicataxine

7β-Acetoxy-9-acetylspicataxine

Common Name: 7β-Acetoxy-9-acetylspicataxine

Synonyms:

CAS Registry Number: 156576-68-0

InChI: InChI=1S/C41H55NO13/c1-21-30(50-22(2)43)17-28-35(52-24(4)45)37-40(9,38(54-26(6)47)36(53-25(5)46)34(21)39(28,7)8)31(51-23(3)44)19-32(41(37)20-49-41)55-33(48)18-29(42(10)11)27-15-13-12-14-16-27/h12-16,28-32,35-38H,17-20H2,1-11H3/t28-,29+,30-,31-,32-,35+,36+,37-,38-,40+,41+/m0/s1

InChIKey: InChIKey=NCVLHUMLSYFYEW-HFSXTRNLSA-N

Formula: C41H55N1O13

Molecular Weight: 769.87

Exact Mass: 769.3673

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 1.72 d 8.4
2 5.54 d 3.7
3 2.86 d 3.7
5 4.21 t 3.1
6α 1.14 m
6β 1.96 m
7 5.4 dd 12, 4.3
9 5.97 d 11.2
10 6.24 d 11.2
13 5.83 br t 8.3
14α 1.29 dd 15, 7
14β 2.71 dt 15, 8.7
16 1.69 s
17 1.09 s
18 2.24 d 1.3
19 1.2 s
20a 3.47 d 5.3
20b 2.3 d 5.3
Ac 2.09 s
Ac 2.04 s
Ac 2.03 s
Ac 1.97 s
Ac 1.94 s

Carbon NMR Peaks

Position PPM
1 47.86
2 69.92
3 39.1
4 58.61
5 76.98
6 31.33
7 69.02
8 46.55
9 75.59
10 71.31
11 134.35
12 137.03
13 70.17
14 28.83
15 38.33
16 26.98
17 31.28
18 15.37
19 13.76
20 49.6
Ac 170.25
Ac 169.71
Ac 169.46
Ac 169.15
Ac 168.29
Ac 21.4
Ac 21.35
Ac 21.08
Ac 20.9
Ac 20.68