Spektraris NMR
5α,9α-Dihydroxy-2α,10β,13α-triacetoxytaxa-4(20),11-diene
Common Name: 5α,9α-Dihydroxy-2α,10β,13α-triacetoxytaxa-4(20),11-diene
Synonyms: 2α,10β,13α-triacetoxytaxa-4(20),11-diene-5α,9α-diol
CAS Registry Number: 525601-71-2
InChI: InChI=1S/C26H38O8/c1-12-18(30)9-10-26(8)21(12)22(33-15(4)28)17-11-19(32-14(3)27)13(2)20(25(17,6)7)23(24(26)31)34-16(5)29/h17-19,21-24,30-31H,1,9-11H2,2-8H3/t17-,18-,19-,21-,22+,23+,24-,26+/m0/s1
InChIKey: InChIKey=GDZFGHMQFSHOKO-FJFDHSDVSA-N
Formula: C26H38O8
Molecular Weight: 478.58
Exact Mass: 478.2567
NMR Solvent: CDCl3
MHz: 500.0
Calibration: not mentioned in literature reference
NMR references: Shi, Q.-W., Sauriol, F., Mamer, O., and Zamir, L.O. (2003). New Taxanes from the Needles of Taxus canadensis. J. Nat. Prod. 66, 470–476.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.75 | m | |
| 2 | 5.38 | dd | 5.8, 1.7 |
| 3 | 3.51 | d | 5.8 |
| 5 | 4.23 | s | |
| 6a | 1.79 | m | |
| 6b | 1.61 | m | |
| 7 | 1.51 | m | |
| 9 | 4.21 | d | 9.9 |
| 10 | 5.86 | d | 9.9 |
| 13 | 5.73 | m | |
| 14a | 2.63 | ddd | 15.8, 10.5, 9.1 |
| 14b | 1.51 | dd | 15.8, 5.1 |
| 16 | 1 | s | |
| 17 | 1.57 | s | |
| 18 | 2.14 | s | |
| 19 | 1.04 | s | |
| 20a | 5.21 | br s | |
| 20b | 4.88 | s | |
| CH3CO-13 | 2.1 | s | |
| CH3CO-10 | 2.09 | s | |
| CH3CO-2 | 2.04 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 47.6 |
| 2 | 71.6 |
| 3 | 41.4 |
| 4 | 147.1 |
| 5 | 77.1 |
| 6 | 30.2 |
| 7 | 24.9 |
| 8 | 44.8 |
| 9 | 76.1 |
| 10 | 76 |
| 11 | 134.6 |
| 12 | 137.3 |
| 13 | 69.6 |
| 14 | 28.5 |
| 15 | 37.1 |
| 16 | 32 |
| 17 | 26.1 |
| 18 | 17.6 |
| 19 | 15.6 |
| 20 | 114.6 |
| CH3CO-13 | 21.1 |
| CH3CO-10 | 21.1 |
| CH3CO-2 | 21.4 |
| CH3CO-13 | 170.2 |
| CH3CO-10 | 170.2 |
| CH3CO-2 | 169.3 |
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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.