Spektraris NMR
Decinnamoyl-1-hydroxytaxinine J
Common Name: Decinnamoyl-1-hydroxytaxinine J
Synonyms:
CAS Registry Number: 161956-27-0
InChI: InChI=1S/C30H42O12/c1-13-20(36)11-22(39-16(4)32)29(10)24(13)26(41-18(6)34)30(37)12-21(38-15(3)31)14(2)23(28(30,8)9)25(40-17(5)33)27(29)42-19(7)35/h20-22,24-27,36-37H,1,11-12H2,2-10H3/t20-,21-,22-,24-,25+,26-,27-,29+,30+/m0/s1
InChIKey: InChIKey=ZXWPQDIJLNDZCL-CDWSEZNBSA-N
Formula: C30H42O12
Molecular Weight: 594.65
Exact Mass: 594.2676
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: Coupling constant not reported for proton at position 20B (t).
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2β | 5.55 | d | 6.2 |
| 3α | 3.66 | d | 6.2 |
| 5 | 4.23 | t | 2.5 |
| 6α | 1.95 | m | |
| 6β | 1.59 | m | |
| 7α | 5.67 | dd | 11.5, 5.4 |
| 9 | 5.85 | d | 10.9 |
| 10 | 6.25 | d | 10.9 |
| 13 | 5.95 | ddq | 10.1, 5.3, 1.5 |
| 14α | 1.94 | dd | 15.6, 5.3 |
| 14β | 2.34 | dd | 15.6, 10.1 |
| 16 | 1.63 | s | |
| 17 | 1.1 | s | |
| 18 | 2.2 | d | 1.5 |
| 19 | 0.96 | s | |
| 20A | 5.29 | s | |
| 20B | 4.73 | t | |
| Ac | 2.09 | s | |
| Ac | 2.08 | s | |
| Ac | 2.03 | s | |
| Ac | 2.02 | s | |
| Ac | 1.98 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 78.4 |
| 2 | 72.3 |
| 3 | 43.4 |
| 4 | 141.9 |
| 5 | 75.2 |
| 6 | 37.1 |
| 7 | 69.3 |
| 8 | 47.9 |
| 9 | 75.4 |
| 10 | 71.3 |
| 11 | 134.5 |
| 12 | 140.3 |
| 13 | 70.6 |
| 14 | 37 |
| 15 | 42 |
| 16 | 20.8 |
| 17 | 29 |
| 18 | 15.9 |
| 19 | 13 |
| 20 | 116.2 |
| CH3CO | 21.3 |
| CH3CO | 21.1 |
| CH3CO | 20.9 |
| CH3CO | 20.9 |
| CH3CO | 20.7 |
| CH3CO | 171.4 |
| CH3CO | 169.9 |
| CH3CO | 169.8 |
| CH3CO | 169.6 |
| CH3CO | 169.1 |
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