Spektraris NMR
7-(β-Xylosyl)taxol C
Common Name: 7-(β-Xylosyl)taxol C
Synonyms: Taxol C 7-xyloside
CAS Registry Number: 90332-67-5
InChI: InChI=1S/C51H65NO18/c1-8-9-12-21-35(56)52-37(29-17-13-10-14-18-29)39(58)46(62)67-32-23-51(63)44(69-45(61)30-19-15-11-16-20-30)42-49(7,43(60)41(66-27(3)53)36(26(32)2)48(51,5)6)33(22-34-50(42,25-65-34)70-28(4)54)68-47-40(59)38(57)31(55)24-64-47/h10-11,13-20,31-34,37-42,44,47,55,57-59,63H,8-9,12,21-25H2,1-7H3,(H,52,56)/t31-,32+,33+,34-,37+,38+,39-,40-,41-,42+,44+,47+,49-,50+,51-/m1/s1
InChIKey: InChIKey=PRSNJXPAQBUJBL-DXKHDLERSA-N
Formula: C51H65N1O18
Molecular Weight: 980.06
Exact Mass: 979.4202
NMR Solvent: CDCl3: DMSO 4:1
MHz: 400.0
Calibration: TMS
NMR references: Sénilh, V., Blechert, S., Colin, M., Guénard, D., Picot, F., Potier, P., and Varenne, P. (1984). Mise en Évidence de Nouveaux Analogues du Taxol Extraits de Taxus baccata. J. Nat. Prod. 47, 131–137.
Species: Taxus
Notes: Relative stereochemistry not reported for protons at position 6. Coupling constants were not accurately determined. Aromatic protons not well described.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.68 | d | 7 |
| 3 | 3.82 | d | 7 |
| 5 | 4.93 | dd | 9, 2 |
| 6 | 2.04 | m | |
| 6 | 2.68 | m | |
| 7 | 4.25 | m | |
| 10 | 6.43 | s | |
| 13 | 6.15 | t | 9 |
| 14 | 2.25 | m | |
| 16 | 1.19 | s | |
| 17 | 1.19 | s | |
| 18 | 1.85 | s | |
| 19 | 1.73 | s | |
| 20 | 4.21 | d | 9 |
| 20 | 4.27 | d | 9 |
| OAc | 2.2 | ||
| OAc | 2.38 | ||
| 2' | 4.61 | d | 3 |
| 3' | 5.54 | dd | 9, 3 |
| 3'Ph | 7.39 | ||
| NH | 7.47 | d | 9 |
| 1" | 4.3 | d | 7 |
| 2" | 3.3 | m | |
| 3" | 3.5 | t | 8 |
| 4" | 3.6 | m | |
| 5" | 3.28 | m | |
| 5" | 3.9 | m |
