Spektraris NMR
2-Deacetyl-5-decinnamoyltaxinine E
Common Name: 2-Deacetyl-5-decinnamoyltaxinine E
Synonyms: 2-Deacetyldecinnamoyltaxinine E
CAS Registry Number: 161956-26-9
InChI: InChI=1S/C26H38O8/c1-12-18(30)9-10-26(8)20(12)22(31)17-11-19(32-14(3)27)13(2)21(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-20,22-24,30-31H,1,9-11H2,2-8H3/t17-,18-,19-,20-,22+,23+,24-,26+/m0/s1
InChIKey: InChIKey=JTBBGPIYDSKLLQ-FECRNSTJSA-N
Formula: C26H38O8
Molecular Weight: 478.58
Exact Mass: 478.2567
NMR Solvent: CDCl3
MHz: 300.0
Calibration: TMS
NMR references: Barboni, L., Gariboldi, P., Appendino, G., Enriù, R., Gabetta, B., and Bombardelli, E. (1995). New taxoids from Taxus baccata L. Liebigs Annalen 1995, 345–349.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.95 | dd | 8.6, 2.1 |
| 2β | 4.19 | dd | 6.2, 2.1 |
| 3α | 3.39 | d | 6.2 |
| 5 | 4.28 | t | 3 |
| 6α | 1.8 | m | |
| 6β | 1.59 | m | |
| 7α | 1.89 | m | |
| 7β | 1.6 | m | |
| 9 | 5.71 | d | 10.4 |
| 10 | 6.05 | d | 10.4 |
| 13 | 5.76 | ddq | 10.4, 5, 1.3 |
| 14α | 1.4 | dd | 15.7, 5 |
| 14β | 2.65 | ddd | 15.7, 10.4, 8.6 |
| 16 | 1.63 | s | |
| 17 | 1.04 | s | |
| 18 | 2.11 | d | 1.3 |
| 19 | 0.88 | s | |
| 20A | 5.3 | d | 1.6 |
| 20B | 5.39 | t | 1.6 |
| Ac | 2.08 | s | |
| Ac | 2.04 | s | |
| Ac | 2 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 50.9 |
| 2 | 69.6 |
| 3 | 43.4 |
| 4 | 148.2 |
| 5 | 76.7 |
| 6 | 30.7 |
| 7 | 26.7 |
| 8 | 44.9 |
| 9 | 76.8 |
| 10 | 72.7 |
| 11 | 133.9 |
| 12 | 137.4 |
| 13 | 69.8 |
| 14 | 28.3 |
| 15 | 36.9 |
| 16 | 26.1 |
| 17 | 32.5 |
| 18 | 15.8 |
| 19 | 17.4 |
| 20 | 116.1 |
| CH3CO | 21 |
| CH3CO | 20.9 |
| CH3CO | 20.8 |
| CH3CO | 170.3 |
| CH3CO | 170 |
| CH3CO | 169.8 |
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