Spektraris NMR
Taxumairol D
Common Name: Taxumairol D
Synonyms: 1β-Hydroxy-10-deacetylbaccatin I
CAS Registry Number: 188789-49-3
InChI: InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,25(42-17(5)34)23(36)22(13)27(30,7)8)20(40-15(3)32)10-21(41-16(4)33)29(24)12-38-29/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1
InChIKey: InChIKey=OIPHRISUKOUZRO-RRHJOLCQSA-N
Formula: C30H42O13
Molecular Weight: 610.65
Exact Mass: 610.2625
NMR Solvent: CDCl3
MHz: 400.0
Calibration: Residual solvent 7.24 ppm and 77.0 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 | 5.4 | d | 3.6 |
| 3 | 3.12 | d | 3.6 |
| 5 | 4.11 | br d | 3.1 |
| 6α | 2.09 | m | |
| 6β | 1.64 | m | |
| 7 | 5.35 | dd | 11.5, 4 |
| 9 | 5.84 | d | 10.6 |
| 10 | 5.1 | d | 10.6 |
| 13β | 6.05 | m | |
| 14α | 1.8 | dd | 14.8, 6.6 |
| 14β | 2.44 | dd | 14.8, 9.8 |
| 16 | 1.6 | s | |
| 17 | 1.24 | s | |
| 18 | 1.99 | d | 0.8 |
| 19 | 1.15 | s | |
| 20a | 3.48 | d | 5.6 |
| 20b | 2.23 | d | 5.6 |
| OAc-Me | 2.13 | s | |
| OAc-Me | 2.04 | s | |
| OAc-Me | 2.04 | s | |
| OAc-Me | 2.03 | s | |
| OAc-Me | 1.96 | s | |
| OH-10 | 2.36 | br s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 76.1 |
| 2 | 72.3 |
| 3 | 41.1 |
| 4 | 58.1 |
| 5 | 77.7 |
| 6 | 31.3 |
| 7 | 68.9 |
| 8 | 46.6 |
| 9 | 77.7 |
| 10 | 68.4 |
| 11 | 139.5 |
| 12 | 136.7 |
| 13 | 71.3 |
| 14 | 38.5 |
| 15 | 43.3 |
| 16 | 21.7 |
| 17 | 28.6 |
| 18 | 15.2 |
| 19 | 13.6 |
| 20 | 49.8 |
| OAc-C=O | 170.4 |
| OAc-C=O | 170.4 |
| OAc-C=O | 170.1 |
| OAc-C=O | 169.3 |
| OAc-C=O | 169.1 |
| OAc-Me | 21.5 |
| OAc-Me | 21.3 |
| OAc-Me | 21.3 |
| OAc-Me | 20.7 |
| OAc-Me | 20.7 |
