Spektraris NMR
2α,9α,10β-Triacetoxy-5α,14β-dihydroxy-4(20),11(12)-taxadiene
Common Name: 2α,9α,10β-Triacetoxy-5α,14β-dihydroxy-4(20),11(12)-taxadiene
Synonyms: 2α,9α,10β-Triacetoxytaxa-4(20),11-diene-5α,14β-diol
CAS Registry Number: 828941-58-8
InChI: InChI=1S/C26H38O8/c1-12-11-18(31)21-22(32-14(3)27)20-13(2)17(30)9-10-26(20,8)24(34-16(5)29)23(33-15(4)28)19(12)25(21,6)7/h17-18,20-24,30-31H,2,9-11H2,1,3-8H3/t17-,18-,20-,21-,22-,23+,24-,26+/m0/s1
InChIKey: InChIKey=GMEDXTFOPBDYNY-DWQFYZHMSA-N
Formula: C26H38O8
Molecular Weight: 478.58
Exact Mass: 478.2567
NMR Solvent: CDCl3
MHz: 300.0
Calibration: TMS
NMR references: Shen, Y.-C., Ko, C.-L., Cheng, Y., Chiang, M.Y., and Khalil, A.T. (2004). New Regio- and Stereoselective O-Deacetylated and Epoxy Products of Taxanes Isolated from Taxus mairei. J. Nat. Prod. 67, 2136–2140.
Species: Taxus
Notes: Relative stereochemistry not reported for protons at position 13.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.79 | br s | |
| 2 | 5.47 | br s | |
| 3 | 3.22 | d | 6.6 |
| 5 | 3.42 | br s | |
| 6 | 1.73 | m | |
| 7 | 1.65 | m | |
| 9 | 5.77 | d | 10.4 |
| 10 | 6.07 | d | 10.4 |
| 13 | 2.44 | dd | 14.4, 4.5 |
| 13 | 2.68 | dd | 14.4, 8 |
| 14 | 4.08 | dd | 9, 5.2 |
| 16 | 1.17 | s | |
| 17 | 1.71 | s | |
| 18 | 2.15 | s | |
| 19 | 0.82 | s | |
| 20 | 4.79 | s | |
| 20 | 5.17 | s | |
| OAc-2 | 2.08 | s | |
| OAc-9 | 2.03 | s | |
| OAc-10 | 2.01 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 63 |
| 2 | 70.9 |
| 3 | 42.1 |
| 4 | 147.1 |
| 5 | 76.5 |
| 6 | 30.8 |
| 7 | 26.5 |
| 8 | 44.8 |
| 9 | 77.2 |
| 10 | 72.8 |
| 11 | 132 |
| 12 | 139.2 |
| 13 | 42.2 |
| 14 | 67.8 |
| 15 | 37.6 |
| 16 | 31.5 |
| 17 | 26.3 |
| 18 | 21.2 |
| 19 | 17.2 |
| 20 | 114.5 |
| OAc-2 | 21.6 |
| OAc-2 | 169.6 |
| OAc-9 | 21.2 |
| OAc-9 | 170.2 |
| OAc-10 | 20.8 |
| OAc-10 | 170.2 |
