Spektraris NMR
9α,10β-Diacetoxy-2α,5α,14β-trihydroxy-4(20)-epoxy-11(12)-taxene
Common Name: 9α,10β-Diacetoxy-2α,5α,14β-trihydroxy-4(20)-epoxy-11(12)-taxene
Synonyms: 9α,10β-Diacetoxy-4,20-epoxytax-11-ene-2α,5α,14β-triol
CAS Registry Number: 828941-60-2
InChI: InChI=1S/C24H36O8/c1-11-9-14(27)17-18(29)20-23(6,8-7-15(28)24(20)10-30-24)21(32-13(3)26)19(31-12(2)25)16(11)22(17,4)5/h14-15,17-21,27-29H,7-10H2,1-6H3/t14-,15-,17-,18+,19+,20-,21-,23+,24-/m0/s1
InChIKey: InChIKey=NUUKXVCPVBASKB-IHLFUITBSA-N
Formula: C24H36O8
Molecular Weight: 452.54
Exact Mass: 452.241
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 of protons as positions 6, 7, and 13 not reported.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.9 | br s | |
| 2 | 4.08 | br s | |
| 3 | 2.88 | d | 4.5 |
| 5 | 3.11 | br s | |
| 6 | 1.74 | m | |
| 7 | 1.68 | m | |
| 9 | 5.65 | d | 10.5 |
| 10 | 6.05 | d | 10.5 |
| 13 | 2.5 | dd | 13.5, 3 |
| 13 | 2.75 | m | |
| 14 | 4.21 | dd | 8.4, 5.1 |
| 16 | 1.17 | s | |
| 17 | 1.59 | s | |
| 18 | 2.15 | s | |
| 19 | 0.96 | s | |
| 20 | 2.66 | d | 4.2 |
| 20 | 3.67 | d | 4.2 |
| OAc-9 | 1.99 | s | |
| OAc-10 | 2.05 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 65.6 |
| 2 | 69.3 |
| 3 | 43.7 |
| 4 | 67.3 |
| 5 | 76 |
| 6 | 31 |
| 7 | 26.8 |
| 8 | 44.9 |
| 9 | 77.5 |
| 10 | 72.8 |
| 11 | 131.7 |
| 12 | 138.7 |
| 13 | 41.8 |
| 14 | 67.1 |
| 15 | 37.4 |
| 16 | 31.7 |
| 17 | 26.6 |
| 18 | 21.3 |
| 19 | 17.3 |
| 20 | 54.1 |
| OAc-9 | 20.9 |
| OAc-9 | 170.6 |
| OAc-10 | 21.2 |
| OAc-10 | 170.2 |
