Spektraris NMR
19-Hydroxybaccatin III
Common Name: 19-Hydroxybaccatin III
Synonyms:
CAS Registry Number: 78432-78-7
InChI: InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey: InChIKey=SYDMVWLQJZBPIU-VHLOTGQHSA-N
Formula: C31H38O12
Molecular Weight: 602.63
Exact Mass: 602.2363
NMR Solvent: CDCl3
MHz: 90.0
Calibration: TMS
NMR references: McLaughlin, J.L., Miller, R.W., Powell, R.G., and Smith, C.R. (1981). 19-Hydroxybaccatin III, 10-Deacetylcephalomannine, and 10-Deacetyltaxol: New Antitumor Taxanes From Taxus wallichiana. J. Nat. Prod. 44, 312–319.
Species: Taxus
Notes: Low resolution instrument.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 6.34 | d | 7 |
| 3 | 3.88 | d | 7 |
| 5 | 5 | m | |
| 6 | 2.6 | m | |
| 7 | 4.4 | m | |
| 10 | 6.41 | s | |
| 13 | 5 | m | |
| 14 | 2.6 | m | |
| 16 | 1.25 | s | |
| 17 | 1.11 | s | |
| 18 | 2.07 | d | 1.5 |
| 19 | 4.72 | 12 | |
| 20 | 4.3 | 8 | |
| C-2 OBz | 7.54 | m | |
| C-2 OBz | 8.13 | dd | 8, 2 |
| OAc | 2.26 | s | |
| OAc | 2.29 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 79.35 |
| 2 | 76.43 |
| 3 | 46.92 |
| 4 | 80.85 |
| 5 | 68.04 |
| 6 | 36.39 |
| 7 | 76.43 |
| 8 | 61.55 |
| 9 | 205.63 |
| 10 | 84.62 |
| 11 | 146.42 |
| 12 | 132.06 |
| 13 | 76.43 |
| 14 | 38.28 |
| 15 | 43.09 |
| 16 | 15.47 |
| 17 | 22.55 |
| 18 | 26.97 |
| 19 | 60.25 |
| 20 | 72.66 |
| CO on Ac | 170.79 |
| CH3 on Ac | 20.73 |
| Co on Bz | 167.22 |
| p-Benzoyl | 133.62 |
| o-Benzoyl | 130.24 |
| 1-Benzoyl | 129.79 |
| m-Benzoyl | 128.62 |
