Spektraris NMR
10-Deacetyltaxol
Common Name: 10-Deacetyltaxol
Synonyms: 10-Deacetyltaxol A
CAS Registry Number: 78432-77-6
InChI: InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey: InChIKey=TYLVGQKNNUHXIP-MHHARFCSSA-N
Formula: C45H49N1O13
Molecular Weight: 811.87
Exact Mass: 811.3204
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 1H-NMR.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.73 | d | 7.5 |
| 3 | 3.91 | d | 7.5 |
| 5 | 4.9 | t | 6 |
| 6 | 2.3 | m | |
| 7 | 3.66 | br t | 12, 3 |
| 10 | 5.42 | s | |
| 13 | 6.23 | br t | 9 |
| 14 | 2.3 | m | |
| 16 | 1.2 | s | |
| 17 | 1.09 | s | |
| 18 | 1.74 | br s | |
| 19 | 1.72 | br s | |
| 20 | 4.39 | br s | |
| 2 OBz | 7.53 | m | |
| 2 OBz | 8.18 | dd | 8, 2 |
| OAc | 2.51 | s | |
| 2' | 4.79 | d | 3 |
| 3' | 5.8 | dd | 9, 3 |
| 3' Ph | 7.4 | m | |
| 3' NH | 7.02 | d | 9 |
| 3' NBz | 7.43 | m | |
| 3' NBz | 7.72 | dd | 6, 2 |
