Spektraris NMR
β-Xylosyl-7-taxol B
Common Name: β-Xylosyl-7-taxol B
Synonyms: 7-(β-xylosyl)cephalomannine
CAS Registry Number: 90352-19-5
InChI: InChI=1S/C50H61NO18/c1-9-24(2)43(59)51-35(28-16-12-10-13-17-28)37(56)45(61)66-31-21-50(62)42(68-44(60)29-18-14-11-15-19-29)40-48(8,41(58)39(65-26(4)52)34(25(31)3)47(50,6)7)32(20-33-49(40,23-64-33)69-27(5)53)67-46-38(57)36(55)30(54)22-63-46/h9-19,30-33,35-40,42,46,54-57,62H,20-23H2,1-8H3,(H,51,59)/b24-9+/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1
InChIKey: InChIKey=HWPZOSPUENCAFV-OYZFOJEVSA-N
Formula: C50H61N1O18
Molecular Weight: 964.02
Exact Mass: 963.3889
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 | 5.71 | d | 7 |
| 3 | 3.84 | d | 7 |
| 5 | 4.94 | dd | 9, 2 |
| 6 | 2.09 | m | |
| 6 | 2.68 | m | |
| 7 | 4.25 | m | |
| 10 | 6.44 | s | |
| 13 | 6.2 | t | 9 |
| 14 | 2.3 | m | |
| 16 | 1.21 | s | |
| 17 | 1.21 | s | |
| 18 | 1.83 | s | |
| 19 | 1.75 | s | |
| 20 | 4.23 | d | 9 |
| 20 | 4.29 | d | 9 |
| OAc | 2.23 | ||
| OAc | 2.4 | ||
| 2' | 4.67 | d | 3 |
| 3' | 5.63 | dd | 9, 3 |
| 3'Ph | 7.41 | ||
| NH | 7.27 | 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 |
