Spektraris NMR
2α,7β,9α,10β,13α-Pentaacetoxy-5α-cinnamoyloxy-4β,20-epoxy-taxa-11-en-1β-ol
Common Name: 2α,7β,9α,10β,13α-Pentaacetoxy-5α-cinnamoyloxy-4β,20-epoxy-taxa-11-en-1β-ol
Synonyms:
CAS Registry Number: 232604-02-3
InChI: InChI=1S/C39H48O14/c1-20-27(48-21(2)40)18-39(46)35(52-25(6)44)33-37(9,34(51-24(5)43)32(50-23(4)42)31(20)36(39,7)8)28(49-22(3)41)17-29(38(33)19-47-38)53-30(45)16-15-26-13-11-10-12-14-26/h10-16,27-29,32-35,46H,17-19H2,1-9H3/b16-15+/t27-,28-,29-,32+,33-,34-,35-,37+,38+,39+/m0/s1
InChIKey: InChIKey=HRDZRYUEJYVACC-GJVCWSHMSA-N
Formula: C39H48O14
Molecular Weight: 740.79
Exact Mass: 740.3044
NMR Solvent: CDCl3
MHz: 300.0
Calibration: TMS
NMR references: Shi, Q.-W., Oritani, T., Horiguchi, T., Sugiyama, T., Murakami, R., and Yamada, T. (1999). Four Novel Taxane Diterpenoids from the Needles of Japanese Yew, Taxus cuspidata. Bioscience, Biotechnology, and Biochemistry 63, 924–929.
Species: Taxus
Notes: No carbon NMR data available.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.51 | d | 4.1 |
| 3 | 3.3 | d | 4.1 |
| 5 | 4.41 | br s | |
| 6α | 1.8 | m | |
| 6β | 2.22 | m | |
| 7β | 5.63 | dd | 12.1, 4.6 |
| 9 | 6.06 | d | 11 |
| 10 | 6.28 | d | 11 |
| 13β | 6.01 | m | |
| 14α | 1.88 | br d | 14.6 |
| 14β | 2.6 | dd | 14.6, 5.9 |
| 16 | 1.22 | s | |
| 17 | 1.29 | s | |
| 18 | 2.38 | br s | |
| 19 | 1.66 | s | |
| 20a | 2.46 | d | 5.2 |
| 20b | 3.56 | d | 5.2 |
| 2' | 6.59 | d | 16.2 |
| 3' | 7.7 | d | 16.2 |
| 5', 9' | 7.51 | m | |
| 6', 7', 8' | 7.43 | m | |
| CH3CO- | 2.01 | s | |
| CH3CO- | 2.07 | s | |
| CH3CO- | 2.07 | s | |
| CH3CO- | 2.1 | s | |
| CH3CO- | 1.84 | s |
