Spektraris NMR
10-Deacetyltaxol B
Common Name: 10-Deacetyltaxol B
Synonyms: 10β-Deacetylcephalomanine
CAS Registry Number: 76429-85-1
InChI: InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1
InChIKey: InChIKey=ADDGUHVEJPNWQZ-GJKIWTKTSA-N
Formula: C43H51N1O13
Molecular Weight: 789.86
Exact Mass: 789.336
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 quality proton NMR data. Coupling constants reported to nearest whole number. Carbon NMR data not available.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.67 | d | 7 |
| 3 | 3.88 | d | 7 |
| 5 | 4.92 | br d | 8 |
| 6 | 2.2 | m | |
| 7 | 4.3 | m | |
| 10 | 5.2 | s | |
| 13 | 6.17 | br t | 9 |
| 14 | 2.4 | m | |
| 16 | 1.25 | s | |
| 17 | 1.11 | s | |
| 18 | 1.77 | br s | |
| 19 | 1.73 | s | |
| 20 | 4.25 | ||
| C-2 OBz | 7.55 | m | |
| C-2 OBz | 8.12 | dd | 8, 2 |
| OAc | 2.34 | s | |
| 2' | 4.72 | d | 3 |
| 3' | 5.58 | dd | 8, 3 |
| C-3' Ph | 7.37 | br s | |
| C-3' NH | 6.77 | d | 8 |
| C-2" Me | 1.73 | s | |
| C-3" | 6.42 | dd | 7, 1 |
| C-4" | 1.7 | d |
