Spektraris NMR
1β-Dehydroxy-4α-deacetylbaccatin IV
Common Name: 1β-Dehydroxy-4α-deacetylbaccatin IV
Synonyms: 1-Deoxy-4-O-deacetylbaccatin IV
CAS Registry Number: 119120-26-2
InChI: InChI=1S/C30H42O12/c1-13-20(38-14(2)31)10-19-24(40-16(4)33)26-29(9,21(39-15(3)32)11-22-30(26,36)12-37-22)27(42-18(6)35)25(41-17(5)34)23(13)28(19,7)8/h19-22,24-27,36H,10-12H2,1-9H3
InChIKey: InChIKey=BIDLYGKKXKMZLW-UHFFFAOYSA-N
Formula: C30H42O12
Molecular Weight: 594.65
Exact Mass: 594.2676
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: Coupling constant missing from one of protons at position 20 (doublet). No carbon NMR data available.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.56 | d | 5.5 |
| 3 | 3.03 | d | 5.5 |
| 5 | 5 | d | 10 |
| 7 | 5.52 | dd | 11, 6.5 |
| 9 | 6.03 | d | 12.4 |
| 10 | 6.16 | d | 12.4 |
| 13 | 6.13 | dd | 9, 7.2 |
| 14α | 1.83 | ddd | 15.2, 9, 1.4 |
| 14β | 2.46 | ddd | 15.2, 7.2, 7.2 |
| 16 | 1.67 | s | |
| 17 | 1.2 | s | |
| 18 | 1.96 | s | |
| 19 | 1.56 | s | |
| 20 | 4.2 | d | 7.2 |
| 20 | 4.53 | d | |
| OAc | 1.95 | s | |
| OAc | 2.1 | s | |
| OAc | 2.1 | s | |
| OAc | 2.17 | s | |
| OAc | 2.2 | s |
