Spektraris NMR
5-epi-canadensene
Common Name: 5-epi-canadensene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-26(40-18(5)34)10-21(13-31)23(37)12-25(39-17(4)33)15(2)28(41-19(6)35)29(42-20(7)36)27(14)30(22,8)9/h10,22-26,29,31,37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23-,24?,25?,26?,29?/m0/s1
InChIKey: USDGRBIQBGVGOS-DDWRAIPBSA-N
Formula: C30H42O12
Molecular Weight: 617.2574
Exact Mass: 617.25711
NMR Solvent: CDCl3
MHz: 499.84 MHz for proton and 125.69 MHz for carbon-13
Calibration: TMS
NMR references: Zamir, L. O.
Zhang, J.
Kutterer, K.
Sauriol, F.
Mamer, O.Khiat, A.
Boulanger, Y. Tetrahedron 1998, 54, 15845.
Species: Taxus canadensis needles, Quebec
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.76 | br t | 6.1, 6.9 |
| 2 | 5.75 | dd | 4.6, 11.5 |
| 3 | 6.23 | d | 11.2 |
| 5 | 4.64 | br.s | |
| OH-5 | 3.72 | br d | 1.5 |
| 6a | 2.74 | ddd | 2.2, 8.3, 15.9 |
| 6b | 2.02 | o m | |
| 7 | 5.01 | d | 8 |
| 10 | 6.89 | br s | |
| 13 | 5.29 | d | 9.3 |
| 14a | 2.55 | ddd | 7.8, 9.3, 16.8 |
| 14b | 2.25 | d | |
| 16 | 1.13 | s | |
| 17 | 1.21 | s | |
| 18 | 1.92 | s | |
| 19 | 1.63 | s | |
| 20a | 4.56 | ddd | 1, 12.7 |
| 20b | 3.46 | br t | 12.5 |
| OH-20 | 2.9 | br dd | 1, 9.5 |
| 2-OAc | 2.01 | s | |
| 7-OAc | 3.72 | s | |
| 9-OAc | 1.96 | s | |
| 10-OAc | 2.21 | s | |
| 13-OAc | 2.17 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 46.6 |
| 2 | 70.7 |
| 3 | 121.9 |
| 4 | 142.3 |
| 5 | 67.9 |
| 6 | 37.3 |
| 7 | 67.4 |
| 8 | 123.2 |
| 9 | 144.3 |
| 10 | 67.9 |
| 12 | 135.3 |
| 13 | 68.8 |
| 14 | 24.9 |
| 15 | 16.8 |
| 16 | 35.7 |
| 17 | 24.1 |
| 18 | 17 |
| 19 | 12.9 |
| 20 | 57.5 |
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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.