Spektraris NMR
9a,20-Dihydroxy-2a,10b,13r-triacetoxytaxa-4(5),11(12)- diene
Common Name: 9a,20-Dihydroxy-2a,10b,13r-triacetoxytaxa-4(5),11(12)- diene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H38O8/c1-13-19(32-14(2)28)11-18-22(33-15(3)29)21-17(12-27)9-8-10-26(21,7)24(31)23(34-16(4)30)20(13)25(18,5)6/h9,18-19,21-24,27,31H,8,10-12H2,1-7H3/t18-,19?,21-,22?,23?,24-,26+/m0/s1
InChIKey: VSCRIHFUUBIZBW-ZYTZQSJZSA-N
Formula: C26H38O8
Molecular Weight: 611.1621
Exact Mass: 611.1618
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 | 1.71 | br d | 8.3 |
| 2a | 5.44 | dd | 3.4, 1.4 |
| 3 | 3.28 | br t | 2.8 |
| 5 | 5.87 | br m | |
| 6a | 2.11 | m | |
| 6b | 2.11 | m | |
| 7a | 2.12 | m | |
| 7b | 1.21 | m | |
| 9 | 4.33 | d | 10.1 |
| 10 | 5.68 | d | 10.1 |
| 13 | 5.61 | ddd | 10.6, 3, 1.1 |
| 14a | 2.73 | m | |
| 14b | 1.86 | dd | 15.8, 3.5 |
| 16 | 1 | s | |
| 17 | 1.62 | s | |
| 18 | 1.94 | d | 1.1 |
| 19 | 1.09 | s | |
| 20a | 4.31 | d | 13 |
| 20b | 4.19 | d | 13 |
| OAc | 2.1 | s | |
| OAc | 2.09 | s | |
| OAc | 2.01 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 46 |
| 2 | 72.3 |
| 3 | 43.7 |
| 4 | 139.5 |
| 5 | 126.2 |
| 6 | 22.7 |
| 7 | 26.9 |
| 8 | 41.7 |
| 9 | 75.7 |
| 10 | 75.8 |
| 11 | 136 |
| 12 | 137.3 |
| 13 | 69.4 |
| 14 | 28.7 |
| 15 | 38.2 |
| 16 | 32.6 |
| 17 | 25.9 |
| 18 | 15.6 |
| 19 | 18.1 |
| 20 | 66.5 |
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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.