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.
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
2β | 5.57 | d | 9 |
3α | 2.77 | d | 9 |
5β | 4.44 | t | 6 |
6 | 2 | m | |
7 | 1.28 | m | |
9β | 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 |
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 |