Spektraris NMR
9α,20-Dihydroxy-2α,10β,13α-triacetoxytaxa-4(5),11(12)-diene
Common Name: 9α,20-Dihydroxy-2α,10β,13α-triacetoxytaxa-4(5),11(12)-diene
Synonyms: 2α,10β,13α-triacetoxytaxa-4,11-diene-9α,20-diol
CAS Registry Number: 525601-66-5
InChI: InChI=1S/C26H38O8/c1-13-19(32-14(2)28)11-18-22(33-15(3)29)21-17(12-27)9-8-10-26(21,7)24(31)23(34-16(4)30)20(13)25(18,5)6/h9,18-19,21-24,27,31H,8,10-12H2,1-7H3/t18-,19-,21-,22+,23+,24-,26+/m0/s1
InChIKey: InChIKey=VSCRIHFUUBIZBW-OEFLTONNSA-N
Formula: C26H38O8
Molecular Weight: 478.58
Exact Mass: 478.2567
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Not mentioned.
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 | 1.71 | br d | 8.3 |
| 2 | 5.44 | dd | 3.4, 1.4 |
| 3 | 3.28 | br t | 2.8 |
| 5 | 5.87 | m | |
| 6 | 2.11 | m | |
| 7a | 2.12 | m | |
| 7b | 1.21 | m | |
| 9 | 4.33 | d | 10.1 |
| 10 | 5.68 | d | 10.1 |
| 13 | 5.61 | ddd | 10.6, 3, 1.1 |
| 14a | 2.73 | m | |
| 14b | 1.86 | dd | 15.8, 3.5 |
| 16 | 1 | s | |
| 17 | 1.62 | s | |
| 18 | 1.94 | d | 1.1 |
| 19 | 1.09 | s | |
| 20a | 4.31 | d | 13 |
| 20b | 4.19 | d | 13 |
| OAc | 2.1 | s | |
| OAc | 2.09 | s | |
| OAc | 2.01 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 46 |
| 2 | 72.3 |
| 3 | 43.7 |
| 4 | 139.5 |
| 5 | 126.2 |
| 6 | 22.7 |
| 7 | 26.9 |
| 8 | 41.7 |
| 9 | 75.7 |
| 10 | 75.8 |
| 11 | 136 |
| 12 | 137.3 |
| 13 | 69.4 |
| 14 | 28.7 |
| 15 | 38.2 |
| 16 | 32.6 |
| 17 | 25.9 |
| 18 | 15.6 |
| 19 | 18.1 |
| 20 | 66.5 |
| OAc | 21.2 |
| OAc | 170.1 |
| OAc | 21 |
| OAc | 170.1 |
| OAc | 21.5 |
| OAc | 169.4 |
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