Spektraris NMR
9-Dihydrobaccatin III
Common Name: 9-Dihydrobaccatin III
Synonyms: 7,9,13-Trideacetylbaccatin VI
CAS Registry Number: 156168-98-8
InChI: InChI=1S/C31H40O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1
InChIKey: InChIKey=NEAUUILPXJLPHE-UFJLMRSISA-N
Formula: C31H40O11
Molecular Weight: 588.64
Exact Mass: 588.2571
NMR Solvent: CDCl3
MHz: 500.0
Calibration: CDCl3 7.25ppm
NMR references: Zhang, J., Sauriol, F., Mamer, O., and Zamir, L.O. (2000). Taxoids from the needles of the Canadian yew. Phytochemistry 54, 221–230.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1-OH | 1.67 | br s | |
| 2 | 5.73 | d | 6 |
| 3 | 3.11 | d | 6 |
| 5 | 4.93 | d | 8.9 |
| 6a | 2.55 | ddd | 14.9, 8.9, 7.6 |
| 6b | 1.92 | ddd | 14.9, 9.8, 1.7 |
| 7 | 4.44 | m | |
| 9 | 4.45 | d | 10.1 |
| 10 | 6.14 | d | 10.1 |
| 13 | 4.8 | m | |
| 14a | 2.29 | dd | 14.7, 4.2 |
| 14b | 2.15 | m | |
| 16 | 1.11 | s | |
| 17 | 1.64 | s | |
| 18 | 2.12 | d | 1.2 |
| 19 | 1.81 | s | |
| 20a | 4.32 | d | 8.3 |
| 20b | 4.17 | d | 8.3 |
| OAc | 2.25 | s | |
| OAc | 2.15 | s | |
| OBz o | 8.11 | d | 7.5 |
| OBz m | 7.48 | t | 7.9 |
| OBz p | 7.61 | t | 7.6 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 78.5 |
| 2 | 73.2 |
| 3 | 46.6 |
| 4 | 82.2 |
| 5 | 84.1 |
| 6 | 37.8 |
| 7 | 73.7 |
| 8 | 44.9 |
| 9 | 76.7 |
| 10 | 73.7 |
| 11 | 134.3 |
| 12 | 142.9 |
| 13 | 68.2 |
| 14 | 38.4 |
| 15 | 42.6 |
| 16 | 27.9 |
| 17 | 21.6 |
| 18 | 15.1 |
| 19 | 12.3 |
| 20 | 76.4 |
| OAc | 22.7 |
| OAc | 21.1 |
| OBz 1' | 167 |
| OBz o | 130.1 |
| OBz m | 128.5 |
| OBz p | 133.7 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.