Spektraris NMR
7,9-Deacetyltaxuspine L
Common Name: 7,9-Deacetyltaxuspine L
Synonyms:
CAS Registry Number: 247116-47-8
InChI: InChI=1S/C28H42O11/c1-12-19(36-13(2)30)9-18-24(38-15(4)32)23-17(11-29)20(37-14(3)31)10-21(34)28(23,8)26(35)25(39-16(5)33)22(12)27(18,6)7/h17-21,23-26,29,34-35H,9-11H2,1-8H3/t17-,18+,19+,20+,21+,23+,24-,25-,26+,28-/m1/s1
InChIKey: InChIKey=JGDYSIABWMGGAW-XIHUIZMNSA-N
Formula: C28H42O11
Molecular Weight: 554.63
Exact Mass: 554.2727
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Residual solvent.
NMR references: Zamir, L.O., Zhang, J., Wu, J., Sauriol, F., and Mamer, O. (1999). Five Novel Taxanes from Taxus canadensis. J. Nat. Prod. 62, 1268–1273.
Species: Taxus
Notes: Coupling constant for position 3 (d) was not reported due to overlap.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.91 | br d | 8.1 |
| 2 | 5.32 | dd | 5.9, 2.9 |
| 3 | 2.62 | d | |
| 4 | 2 | m | |
| 5 | 5.11 | m | |
| 6a | 1.98 | m | |
| 6b | 1.77 | ddd | 14.7, 11.2, 2.7 |
| 7 | 4.14 | dd | 11.2, 4.6 |
| 9 | 4.43 | d | 10.3 |
| 10 | 5.97 | d | 10.2 |
| 13 | 5.89 | br t | 8.6 |
| 14a | 2.6 | m | |
| 14b | 1.47 | dd | 15.4, 8.1 |
| 16 | 1.13 | s | |
| 17 | 1.6 | s | |
| 18 | 2.14 | br s | |
| 19 | 1.06 | s | |
| 20a | 3.47 | m | |
| 20b | 3.41 | m | |
| OAc | 2.2 | s | |
| OAc | 2.14 | s | |
| OAc | 2.11 | s | |
| OAc | 2.1 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 47.6 |
| 2 | 71.3 |
| 3 | 38.1 |
| 4 | 46.6 |
| 5 | 71.3 |
| 6 | 31.4 |
| 7 | 70.6 |
| 8 | 45.2 |
| 9 | 78 |
| 10 | 75.5 |
| 11 | 133.9 |
| 12 | 137.6 |
| 13 | 70.2 |
| 14 | 27.5 |
| 15 | 37.7 |
| 16 | 31.4 |
| 17 | 26.8 |
| 18 | 14.8 |
| 19 | 13.8 |
| 20 | 64.2 |
| OAc | 21.5 |
| OAc | 20.9 |
| OAc | 170 |
| OAc | 169.6 |
| OAc | 170.5 |
| OAc | 170.1 |
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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.