Spektraris NMR
2α-Benzoyloxy-9α,10β,13α-triacetoxytaxa-4(20),11-diene-1β,5α-diol
Common Name: 2α-Benzoyloxy-9α,10β,13α-triacetoxytaxa-4(20),11-diene-1β,5α-diol
Synonyms:
CAS Registry Number: 138613-21-5
InChI: InChI=1S/C33H42O10/c1-17-23(37)14-15-32(8)26(17)28(43-30(38)22-12-10-9-11-13-22)33(39)16-24(40-19(3)34)18(2)25(31(33,6)7)27(41-20(4)35)29(32)42-21(5)36/h9-13,23-24,26-29,37,39H,1,14-16H2,2-8H3
InChIKey: InChIKey=KVQCBWBSTRPNEB-UHFFFAOYSA-N
Formula: C33H42O10
Molecular Weight: 598.68
Exact Mass: 598.2778
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) |
|---|---|---|---|
| 2β | 5.67 | d | 9 |
| 3α | 3.04 | d | 9 |
| 5β | 4.38 | t | 6 |
| 6 | 2 | m | |
| 7 | 1.3 | m | |
| 9β | 6.06 | d | 10 |
| 10α | 6.64 | d | 10 |
| 13β | 5.47 | t | 9 |
| 14 | 2.5 | m | |
| 20 | 4.8 | s | |
| 20' | 5.15 | s | |
| 16 | 1.11 | s | |
| 17 | 0.9 | s | |
| 18 | 1.78 | s | |
| 19 | 1.35 | s | |
| OAc | 2.03 | s | |
| OAc | 2.08 | s | |
| OAc | 2.1 | s | |
| OBz | 7.88 | m | |
| OBz | 7.57 | m | |
| OBz | 7.43 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 75.55 |
| 2 | 70.02 |
| 3 | 37.44 |
| 10 | 79.61 |
| 11 | 147.3 |
| 12 | 136.25 |
| 13 | 77.21 |
| 14 | 43.98 |
| 15 | 45.01 |
| 16 | 12.74 |
| 17 | 24.76 |
| 18 | 26.86 |
| 19 | 11.93 |
| 20 | 111.35 |
| OAc | 21.29 |
| OAc | 21.01 |
| OAc | 20.65 |
| OAc | 170.89 |
| OAc | 169.89 |
| OBz | 169.89 |
| OBz | 164.06 |
| OBz | 128.65 |
| OBz | 129.01 |
| OBz | 129.35 |
| 133.21 |
