Spektraris NMR
2a,9a,10b-Triacetoxy-20-cinnamoyloxy-11,12-epoxytaxa4-en-13-one
Common Name: 2a,9a,10b-Triacetoxy-20-cinnamoyloxy-11,12-epoxytaxa4-en-13-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H42O10/c1-20(36)42-29-25-18-26(39)34(7)35(45-34,32(25,4)5)31(44-22(3)38)30(43-21(2)37)33(6)17-11-14-24(28(29)33)19-41-27(40)16-15-23-12-9-8-10-13-23/h8-10,12-16,25,28-31H,11,17-19H2,1-7H3/b16-15+/t25-,28-,29?,30?,31?,33+,34+,35-/m0/s1
InChIKey: ZGGXCCJMOMFXEW-UPOFTMHNSA-N
Formula: C35H42O10
Molecular Weight: 611.2415
Exact Mass: 611.2414
NMR Solvent: CDCl3
MHz: 500 MHz (1H) 125 MHz (13C)
Calibration: TMS
NMR references: Shi, Q. W.
Sauriol, F.
Mamer, O.
Zamir, L. O. J. Nat. Prod.
2003, 66, 470.L. O. J. Nat. Prod. 2004, 67, 168.
Species: Taxus canadensis Marsh was collected in September 1997 at St-Jean, Quebec, Canada.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.96 | m | |
| 2a | 5.86 | br t | 2.2 |
| 3 | 3.26 | br m | 2.2 |
| 5 | 6.08 | br s | |
| 6a | 2.11 | br m | |
| 7a | 1.96 | m | |
| 7b | 1.41 | m | |
| 9 | 6.12 | d | 11.2 |
| 10 | 5.22 | d | 11.2 |
| 14a | 2.94 | d | 20.3 |
| 14b | 2.78 | dd | 20.3, 8.5 |
| 16 | 0.86 | s | |
| 17 | 1.91 | s | |
| 18 | 1.64 | s | |
| 19 | 10.2 | s | |
| 20a | 4.97 | s | |
| 20b | 4.97 | s | |
| OAc | 2.06 | s | |
| OAc | 2.05 | s | |
| OAc | 2.05 | s | |
| 2' | 6.32 | d | 16.1 |
| 3' | 7.62 | d | 16.1 |
| o | 7.6 | m | |
| m | 7.4 | m | |
| p | 7.4 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48.4 |
| 2 | 71.2 |
| 3 | 41.6 |
| 4 | 132.7 |
| 5 | 134.2 |
| 6 | 22.1 |
| 7 | 27.1 |
| 8 | 40.3 |
| 9 | 76.3 |
| 10 | 72.4 |
| 11 | 64.9 |
| 12 | 59.8 |
| 13 | 208 |
| 14 | 37.6 |
| 15 | 39.1 |
| 16 | 28.7 |
| 17 | 25.2 |
| 18 | 14.9 |
| 19 | 17.8 |
| 20 | 68.9 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.