Spektraris NMR
4-deacetyl-11(15→1)abeobaccatin VI
Common Name: 4-deacetyl-11(15→1)abeobaccatin VI
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O12/c1-17-25(43-18(2)36)15-35(33(6,7)41)27(17)29(45-20(4)38)31(46-21(5)39)34(8)26(44-19(3)37)14-24-23(16-42-24)28(34)30(35)47-32(40)22-12-10-9-11-13-22/h9-13,23-26,28-31,41H,14-16H2,1-8H3/t23-,24-,25?,26?,28+,29?,30?,31?,34-,35+/m1/s1
InChIKey: FXQOWQRKZFRRHD-CAGHSRDTSA-N
Formula: C35H44O13
Molecular Weight: 672.7143
Exact Mass: 672
NMR Solvent: CDCl3
MHz: 299.94 (1H); 75.43 (13C)
Calibration: TMS
NMR references: Barboni, L.
Gariboldi, P.
Torregiani, E.
Appendino, G.
Cravotto, G.
Bombardelli, E.
Gabetta, B.
Viterbo, D. J. Chem. Soc, Perkin Trans. 1 1994, 21, 3233.
Species: Taxus x media Rehd. cv Hicksii roots that were comercially available in Milano, Italy.
Notes: structure data identified in taxus
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 6.6 | d | |
| 3 | 2.38 | d | |
| 5 | 4.72 | dd | |
| 6α | 2.37 | m | |
| 6β | 1.97 | m | |
| 7 | 5.26 | br s | |
| 9 | 5.94 | br s | |
| 10 | 6.18 | d | |
| 13 | 5.6 | t | |
| 14α | 2.29 | dd | |
| 14β | 2.49 | dd | |
| 16 | 1.13 | s | |
| 17 | 1.13 | s | |
| 18 | 1.85 | s | |
| 19 | 1.69 | s | |
| 20α | 3.96 | d | |
| 20β | 4.56 | d | |
| OAc | 2.15 | s | |
| OAc | 2.07 | s | |
| OAc | 2.03 | s | |
| OAc | 1.99 | s | |
| 4-OH | 2.7 | s | |
| 15-OH | 2.44 | s | |
| 2', 6' | 7.95 | d | |
| 3', 5' | 7.46 | t | |
| 4' | 7.59 | t |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 67.9 |
| 2 | 69.8 |
| 3 | 49.4 |
| 4 | 73.7 |
| 5 | 86.4 |
| 6 | 34 |
| 7 | 7.8 |
| 8 | 43.3 |
| 9 | 76.2 |
| 10 | 68.3 |
| 11 | 136.5 |
| 12 | 146.3 |
| 13 | 79.7 |
| 14 | 36.8 |
| 15 | 75.4 |
| 16 | 26.1 |
| 17 | 28 |
| 18 | 11.9 |
| 19 | 12.8 |
| 20 | 78.8 |
