Spektraris NMR
Taxumairol N
Common Name: Taxumairol N
Synonyms:
CAS Registry Number: 272459-71-9
InChI: InChI=1S/C28H42O12/c1-12-18(37-13(2)30)9-17-22(35)24-27(8,20(38-14(3)31)10-19(34)28(24,36)11-29)25(40-16(5)33)23(39-15(4)32)21(12)26(17,6)7/h17-20,22-25,29,34-36H,9-11H2,1-8H3/t17-,18-,19-,20-,22+,23+,24-,25-,27+,28-/m0/s1
InChIKey: InChIKey=VTKBQFQXWSDZJR-JIHAPQACSA-N
Formula: C28H42O12
Molecular Weight: 570.63
Exact Mass: 570.2676
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Not mentioned.
NMR references: Shen, Y.-C., Lo, K.-L., Chen, C.-Y., and Kuo, Y.-H. (2000). New Taxanes with an Opened Oxetane Ring from the Roots of Taxus mairei. J. Nat. Prod. 63, 720–722.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.9 | m | |
| 2 | 3.65 | br s | |
| 3 | 2.94 | d | 4.5 |
| 5 | 4.27 | br s | |
| 6 | 1.95 | m | |
| 6 | 1.7 | m | |
| 7 | 5.59 | dd | 11.4, 4.8 |
| 9 | 5.67 | d | 11 |
| 10 | 6.1 | d | 11 |
| 13 | 5.65 | ||
| 14α | 2 | m | |
| 14β | 2.6 | m | |
| 16 | 1.6 | s | |
| 17 | 1 | s | |
| 18 | 2.19 | s | |
| 19 | 1 | s | |
| 20A | 4.22 | d | 10.8 |
| 20B | 3.67 | d | 10.8 |
| OAc-7 | 2.09 | s | |
| OAc-9 | 2.03 | s | |
| OAc-10 | 2 | s | |
| OAc-13 | 1.94 | s | |
| OH | 2.8 | br s | |
| OH | 3.13 | br s | |
| OH | 4.89 | br s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 50.2 |
| 2 | 70.4 |
| 3 | 43.1 |
| 4 | 78.2 |
| 5 | 69.5 |
| 6 | 32 |
| 7 | 68.9 |
| 8 | 45.8 |
| 9 | 75.5 |
| 10 | 71.8 |
| 11 | 134 |
| 12 | 138.3 |
| 13 | 69.8 |
| 14 | 27.2 |
| 15 | 37.2 |
| 16 | 26.1 |
| 17 | 32.7 |
| 18 | 15.8 |
| 19 | 13.8 |
| 20 | 66.5 |
| OAc-7 | 169.4 |
| OAc-7 | 21 |
| OAc-9 | 170.1 |
| OAc-9 | 21.1 |
| OAc-10 | 169 |
| OAc-10 | 20.8 |
| OAc-13 | 170.3 |
| OAc-13 | 21.4 |
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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.