Spektraris NMR
Taxumairol O
Common Name: Taxumairol O
Synonyms:
CAS Registry Number: 272459-72-0
InChI: InChI=1S/C28H42O13/c1-12-17(38-13(2)30)10-28(37)23(35)22-26(8,19(39-14(3)31)9-18(34)27(22,36)11-29)24(41-16(5)33)21(40-15(4)32)20(12)25(28,6)7/h17-19,21-24,29,34-37H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27-,28+/m0/s1
InChIKey: InChIKey=UKTPGJFEWDPYOU-CDGZCQTISA-N
Formula: C28H42O13
Molecular Weight: 586.63
Exact Mass: 586.2625
NMR Solvent: CDCl3; acetone-d6.
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) |
|---|---|---|---|
| 2 | 4 | br s | |
| 3 | 2.58 | d | 3 |
| 5 | 4.21 | br s | |
| 6 | 2 | m | |
| 6 | 1.73 | m | |
| 7 | 5.57 | dd | 10.8, 3.9 |
| 9 | 5.78 | d | 11 |
| 10 | 6.13 | d | 11 |
| 13 | 5.84 | d | 9 |
| 14 | 2.4 | ||
| 16 | 1.58 | s | |
| 17 | 1.37 | s | |
| 18 | 2.12 | s | |
| 19 | 1.11 | s | |
| 20A | 4.3 | d | 10.4 |
| 20B | 3.94 | d | 10.4 |
| OAc-7 | 2.08 | s | |
| OAc-9 | 2.07 | s | |
| OAc-10 | 2.05 | s | |
| OAc-13 | 1.93 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 76 |
| 2 | 73.4 |
| 3 | 44.1 |
| 4 | 78.4 |
| 5 | 69.7 |
| 6 | 32.7 |
| 7 | 69.3 |
| 8 | 47 |
| 9 | 75.8 |
| 10 | 71.4 |
| 11 | 135.9 |
| 12 | 140 |
| 13 | 70.4 |
| 14 | 36.8 |
| 15 | 42.7 |
| 16 | 28.7 |
| 17 | 32.7 |
| 18 | 14.8 |
| 19 | 13.9 |
| 20 | 67.3 |
| OAc-7 | 168.5 |
| OAc-7 | 20.1 |
| OAc-9 | 169.8 |
| OAc-9 | 20.9 |
| OAc-10 | 168.5 |
| OAc-10 | 20.1 |
| OAc-13 | 170.1 |
| OAc-13 | 21.1 |
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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.