Spektraris NMR
1β-Acetoxy-5α-deacetylbaccatin I
Common Name: 1β-Acetoxy-5α-deacetylbaccatin I
Synonyms: 1-Acetoxy-5-deacetylbaccatin I
CAS Registry Number: 119120-27-3
InChI: InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1
InChIKey: InChIKey=YUGIEMWECOIFRK-MBMCFSISSA-N
Formula: C32H44O14
Molecular Weight: 652.68
Exact Mass: 652.2731
NMR Solvent: CD3OD
MHz: 400.0
Calibration: Not mentioned in reference.
NMR references: Jing-yu, L., Zhi-da, M., Mizuno, M., Tanaka, T., and Iinuma, M. (1988). Two taxane diterpenes from Taxus mairei. Phytochemistry 27, 3674–3675.
Species: Taxus
Notes: Carbon NMR data not available.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.5 | d | 4.4 |
| 3 | 3.18 | d | 4.4 |
| 5 | 4.16 | dd | 4.4, 3 |
| 6α | 1.76 | ddd | 15, 4.1, 3 |
| 6β | 2.12 | ddd | 15, 9.9, 4.4 |
| 7 | 5.52 | dd | 9.9, 4.1 |
| 9 | 6.1 | d | 11 |
| 10 | 6.22 | d | 11 |
| 13 | 6.09 | q | 9.9, 7.2 |
| 14α | 1.96 | dd | 15, 7.2 |
| 14β | 2.52 | dd | 15, 9.7 |
| 16 | 1.62 | s | |
| 17 | 1.22 | s | |
| 18 | 2.24 | s | |
| 19 | 1.24 | s | |
| 20 | 2.52 | d | 5 |
| 20 | 3.63 | d | 5 |
| OAc | 1.89 | s | |
| OAc | 2 | s | |
| OAc | 2.18 | s | |
| OAc | 2.18 | s | |
| OAc | 2.22 | s | |
| OAc | 2.24 | s |
