Spektraris NMR
9-Deacetyltaxinine B
Common Name: 9-Deacetyltaxinine B
Synonyms: 2α,7β,10β-Triacetoxy-5α-cinnamoyloxy-9α-hydroxy-taxa-4(20),11-diene-13-one
CAS Registry Number: 327024-59-9
InChI: InChI=1S/C35H42O10/c1-18-25(39)16-24-31(43-21(4)37)30-19(2)26(45-28(40)15-14-23-12-10-9-11-13-23)17-27(42-20(3)36)35(30,8)33(41)32(44-22(5)38)29(18)34(24,6)7/h9-15,24,26-27,30-33,41H,2,16-17H2,1,3-8H3/b15-14+/t24-,26-,27-,30-,31+,32+,33-,35+/m0/s1
InChIKey: InChIKey=OJKFEZIIBGPPTA-HHQRTLARSA-N
Formula: C35H42O10
Molecular Weight: 622.7
Exact Mass: 622.2778
NMR Solvent: CDCl3
MHz: 300.0
Calibration: TMS
NMR references: Shi, Q.W., Oritani, T., Gu, J.S., Meng, Q.Z., and Liu, R.L. (2000). Three new taxane diterpenoids from the seeds of the Chinese yew, Taxus chinensis var mairei. J Asian Nat Prod Res 2, 311–319.
Species: Taxus
Notes: Proton assignments for position 20 are missing. Assignments of the aromatic protons of the cinnamoyl side chain are not clear. No carbon NMR data available.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 2.14 | m | |
| 2 | 5.51 | dd | 5.8, 2.1 |
| 3 | 3.22 | br d | 5.8 |
| 5 | 5.39 | br s | |
| 6a | 1.75 | m | |
| 6b | 2.15 | m | |
| 7 | 5.55 | m | |
| 9 | 4.29 | br t | 10.2 |
| 10 | 6.12 | d | 10.2 |
| 14α | 2.36 | d | 20.1 |
| 14β | 2.84 | dd | 20.1, 7.7 |
| 16 | 1.53 | s | |
| 17 | 1.68 | s | |
| 18 | 2.31 | s | |
| 19 | 1.16 | s | |
| CH3CO | 2.07 | ||
| CH3CO | 2.07 | ||
| CH3CO | 2.11 | ||
| 2' | 6.447 | d | 15.9 |
| 3' | 7.68 | d | 15.9 |
| Ph | 7.45 | m | |
| Ph | 7.77 | d | 6.9 |
