Spektraris NMR
10-Deacetyl-10-oxo-7-epi-taxol
Common Name: 10-Deacetyl-10-oxo-7-epi-taxol
Synonyms:
CAS Registry Number: 105377-71-7
InChI: InChI=1S/C45H47NO13/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/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey: InChIKey=CJCYABFPESVRKC-VIMPDCIZSA-N
Formula: C45H47N1O13
Molecular Weight: 809.85
Exact Mass: 809.3047
NMR Solvent: CDCl3
MHz: 270.0
Calibration: Residual solvent 7.24 ppm.
NMR references: Huang, C.H.O., Kingston, D.G.I., Magri, N.F., Samaranayake, G., and Boettner, F.E. (1986). New Taxanes from Taxus brevifolia, 2. J. Nat. Prod. 49, 665–669.
Species: Taxus
Notes: Two proton signals were labelled "other", see reference for details.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.86 | d | 7 |
| 3 | 4 | d | 7 |
| 5 | 4.9 | dd | 7, 5 |
| 6 | 2.3 | m | |
| 7 | 3.84 | dt | 10, 3 |
| 13 | 6.19 | br t | 8 |
| 14 | 2.3 | m | |
| 16 | 1.17 | s | |
| 17 | 1.09 | s | |
| 18 | 1.78 | s | |
| 19 | 1.7 | s | |
| 20 | 4.34 | d | 8 |
| 20 | 4.4 | d | 8 |
| 2' | 4.8 | d | 3 |
| 3' | 5.77 | dd | 9, 3 |
| NH | 6.95 | d | 9 |
| OAc | 2.44 | s | |
| 2-OBz | 8.15 | d | 7 |
| 2-OBz | 7.4 | m | |
| 3'-NBz | 7.68 | d | 7 |
| 3'-NBz | 7.4 | m | |
| 3'-Ph | 7.4 | m | |
| Other | 3.61 | br s | |
| Other | 4.43 | d | 10 |
