2α-Benzoyloxy-9α,10β-diacetoxytaxa-4(20),11-diene-1β,5α,13α-triol

2α-Benzoyloxy-9α,10β-diacetoxytaxa-4(20),11-diene-1β,5α,13α-triol

Common Name: 2α-Benzoyloxy-9α,10β-diacetoxytaxa-4(20),11-diene-1β,5α,13α-triol

Synonyms:

CAS Registry Number: 138613-20-4

InChI: InChI=1S/C31H40O9/c1-16-21(34)13-14-30(7)24(16)26(40-28(36)20-11-9-8-10-12-20)31(37)15-22(35)17(2)23(29(31,5)6)25(38-18(3)32)27(30)39-19(4)33/h8-12,21-22,24-27,34-35,37H,1,13-15H2,2-7H3

InChIKey: InChIKey=BLZCQRCTSUSGPM-UHFFFAOYSA-N

Formula: C31H40O9

Molecular Weight: 556.64

Exact Mass: 556.2672

NMR Solvent: CDCl3

MHz: 400.0

Calibration: Not mentioned in reference.

NMR references: Jia, Z., and Zhang, Z. (1991). Taxanes from Taxus-Chinensis .3. Chin. Sci. Bull. 36, 1967–1969.

Species: Taxus

Notes: The NMR data reported in the reference is of poor quality. Coupling constants are only reported to nearest whole number. Some carbon assignments are missing. Some assignments may be incorrect because no explanation for structure elucidation is given in the text.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
5.57 d 9
2.77 d 9
4.44 t 6
6 2 m
7 1.28 m
6.06 d 10
10α 6.53 d 10
13β 4.43 t 8
14 2.45 dd 10, 3
20 4.82 s
20' 5.18 s
16 1.06 s
17 0.9 s
18 1.76 s
19 1.35 s
OAc 2.03 s
OAc 2.09 s
OBz 7.87 m
OBz 7.57 m
OBz 7.44 m

Carbon NMR Peaks

Position PPM
1 75.69
2 69.96
3 37.59
10 77
11 148.77
12 133.56
13 76.48
14 46.77
15 44.62
16 12.54
17 24.47
18 26.59
19 11.62
20 111.61
OAc 21.04
OAc 20.35
OAc 170.03
OAc 169.66
OBz 163.93
OBz 128.35
OBz 129.01
OBz 129.52
OBz 132.89