Spektraris NMR
9-Deacetylbaccatin VI
Common Name: 9-Deacetylbaccatin VI
Synonyms: 7,13-Diacetyl-9-dihydrobaccatin III
CAS Registry Number: 188789-51-7
InChI: InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-35(42)30(47-31(41)22-12-10-9-11-13-22)28-33(8,29(40)27(46-20(4)38)26(17)32(35,6)7)24(45-19(3)37)14-25-34(28,16-43-25)48-21(5)39/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35+/m0/s1
InChIKey: InChIKey=KVCYVYKYUBLZGW-RVNSTROOSA-N
Formula: C35H44O13
Molecular Weight: 672.72
Exact Mass: 672.2782
NMR Solvent: pyridine-d5
MHz: 400.0
Calibration: Residual solvent 8.71 ppm and 149.9 ppm for proton and carbon respectively.
NMR references: Zhang Hongjie, Mu Qing, Xiang Wei, Yao Ping, Sun Handong, and Takeda, Y. (1997). Intramolecular transesterified taxanes from Taxus yunnanensis. Phytochemistry 44, 911–915.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 6.32 | d | 5.8 |
| 3 | 3.58 | d | 5.8 |
| 5 | 5.25 | d | 8.4 |
| 6α | 2.77 | m | |
| 6β | 2.19 | m | |
| 7 | 6.09 | t | 8.8 |
| 9 | 4.92 | dd | 10.7, 6.6 |
| 10 | 6.69 | d | 10.7 |
| 13 | 6.54 | m | |
| 14 | 2.78 | m | |
| 16 | 1.42 | s | |
| 17 | 1.91 | s | |
| 18 | 2.47 | s | |
| 19 | 2.32 | s | |
| 20a | 4.54 | s | |
| 20b | 4.54 | s | |
| o-Ph | 8.34 | ||
| m-Ph | 7.46 | ||
| p-Ph | 7.52 | ||
| OAc-Me | 2.26 | s | |
| OAc-Me | 2.18 | s | |
| OAc-Me | 2.16 | s | |
| OAc-Me | 2.06 | s | |
| OH-9 | 6.33 | d | 6.6 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 78 |
| 2 | 74.3 |
| 3 | 47.8 |
| 4 | 82.3 |
| 5 | 84.3 |
| 6 | 35.3 |
| 7 | 73.4 |
| 8 | 46.5 |
| 9 | 75.3 |
| 10 | 74 |
| 11 | 136.5 |
| 12 | 139.2 |
| 13 | 70.6 |
| 14 | 36.9 |
| 15 | 44 |
| 16 | 28.5 |
| 17 | 23.7 |
| 18 | 15.3 |
| 19 | 14.1 |
| 20 | 76.7 |
| Ph-C=O | 166.3 |
| q-Ph | 131.1 |
| o-Ph | 130.4 |
| m-Ph | 128.9 |
| p-Ph | 133.4 |
| OAc-C=O | 170.9 |
| OAc-C=O | 170.3 |
| OAc-C=O | 170 |
| OAc-C=O | 169.7 |
| OAc-Me | 22.7 |
| OAc-Me | 21.7 |
| OAc-Me | 21.2 |
| OAc-Me | 21.2 |
