Spektraris NMR
9-Deacetyltaxinine
Common Name: 9-Deacetyltaxinine
Synonyms: 2α,10β-Diacetoxy-5α,9α-dihydroxytaxa-4(20),11-dien-13-one
CAS Registry Number: 525601-69-8
InChI: InChI=1S/C24H34O7/c1-11-16(27)8-9-24(7)19(11)20(30-13(3)25)15-10-17(28)12(2)18(23(15,5)6)21(22(24)29)31-14(4)26/h15-16,19-22,27,29H,1,8-10H2,2-7H3/t15-,16-,19-,20+,21+,22-,24+/m0/s1
InChIKey: InChIKey=MDHKZXOBFLENOK-XZPLFTEOSA-N
Formula: C24H34O7
Molecular Weight: 434.52
Exact Mass: 434.2305
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 | 2.09 | m | |
| 2 | 5.47 | dd | 5.9, 1.9 |
| 3 | 3.56 | d | 5.9 |
| 5 | 4.17 | t | 2.5 |
| 6a | 1.76 | m | |
| 6b | 1.62 | m | |
| 7 | 1.7 | m | |
| 9 | 4.28 | d | 9.6 |
| 10 | 5.88 | d | 9.6 |
| 14a | 2.75 | dd | 19.6, 7.1 |
| 14b | 2.34 | d | 19.6 |
| 16 | 1.11 | s | |
| 17 | 1.63 | s | |
| 18 | 2.21 | s | |
| 19 | 1.06 | s | |
| 20a | 5.11 | br s | |
| 20b | 4.81 | s | |
| 10-CH3CO | 2.13 | s | |
| 2-CH3CO | 2.06 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48.7 |
| 2 | 70.1 |
| 3 | 40.9 |
| 4 | 147.5 |
| 5 | 76.4 |
| 6 | 30.6 |
| 7 | 25.2 |
| 8 | 45 |
| 9 | 75.8 |
| 10 | 76.6 |
| 11 | 150.2 |
| 12 | 138.3 |
| 13 | 199.7 |
| 14 | 36.1 |
| 15 | 37.9 |
| 16 | 37 |
| 17 | 25.6 |
| 18 | 14 |
| 19 | 17.5 |
| 20 | 113.6 |
| CH3CO-10 | 21.2 |
| CH3CO-10 | 170.2 |
| CH3CO-2 | 21.4 |
| CH3CO-2 | 169.6 |
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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.