Spektraris NMR
1-Deoxybaccatin III
Common Name: 1-Deoxybaccatin III
Synonyms: 1-Dehydroxybaccatin III
CAS Registry Number: 132302-29-5
InChI: InChI=1S/C31H38O10/c1-15-20(34)12-19-24(40-28(37)18-10-8-7-9-11-18)26-30(6,21(35)13-22-31(26,14-38-22)41-17(3)33)27(36)25(39-16(2)32)23(15)29(19,4)5/h7-11,19-22,24-26,34-35H,12-14H2,1-6H3/t19-,20-,21-,22+,24+,25+,26-,30+,31-/m0/s1
InChIKey: InChIKey=NCUGSKHACUXXDP-VONYEQKCSA-N
Formula: C31H38O10
Molecular Weight: 570.63
Exact Mass: 570.2465
NMR Solvent: CDCl3
MHz: 400.0
Calibration: TMS
NMR references: Zhang, Z., and Jia, Z. (1990). Taxanes from Taxus yunnanensis. Phytochemistry 29, 3673–3675.
Species: Taxus
Notes: Peak shape description missing from proton at position 1. Coupling constants (Hz) reported reported to nearest whole number. Relative stereochemistry missing for protons at position 6.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.96 | ||
| 2 | 5.62 | d | 8 |
| 3 | 4 | d | 8 |
| 5 | 5 | dd | 9, 1 |
| 6 | 1.86 | m | |
| 6 | 2.15 | m | |
| 7 | 4.47 | dd | 11, 7 |
| 10 | 6.32 | s | |
| 13 | 4.88 | br t | 8 |
| 14 | 2.56 | m | |
| 16 | 1.26 | s | |
| 17 | 1.1 | s | |
| 18 | 2 | s | |
| 19 | 1.68 | s | |
| 20 | 4.18 | d | 8 |
| 20 | 4.3 | d | 8 |
| OAc | 2.22 | s | |
| OAc | 2.37 | s | |
| OBz | 7.46 | m | |
| OBz | 8.05 | dd | 8, 2 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 40.8 |
| 2 | 75.1 |
| 3 | 46.2 |
| 4 | 81.6 |
| 5 | 67.9 |
| 6 | 35.6 |
| 7 | 72.4 |
| 8 | 58.7 |
| 9 | 209.5 |
| 10 | 82.7 |
| 11 | 146.4 |
| 12 | 132.1 |
| 13 | 78.8 |
| 14 | 38.2 |
| 15 | 42.3 |
| 16 | 15.9 |
| 17 | 22.6 |
| 18 | 26.7 |
| 19 | 9.5 |
| 20 | 76.7 |
| OAc | 20.9 |
| OAc | 20.2 |
| OAc | 172.4 |
| OAc | 171.3 |
| OBz | 167.2 |
| OBz | 129.6 |
| OBz | 128.6 |
| OBz | 130.1 |
| OBz | 133.7 |
