Spektraris NMR
9α,10β-Diacetoxy-2α,5α,14β-trihydroxy-4(20),11(12)-taxadiene
Common Name: 9α,10β-Diacetoxy-2α,5α,14β-trihydroxy-4(20),11(12)-taxadiene
Synonyms: 9α,10β-Diacetoxytaxa-4(20),11-diene-2α,5α,14β-triol
CAS Registry Number: 828941-59-9
InChI: InChI=1S/C24H36O7/c1-11-10-16(28)19-20(29)18-12(2)15(27)8-9-24(18,7)22(31-14(4)26)21(30-13(3)25)17(11)23(19,5)6/h15-16,18-22,27-29H,2,8-10H2,1,3-7H3/t15-,16-,18-,19-,20-,21+,22-,24+/m0/s1
InChIKey: InChIKey=VMOLVZYQIKKQQH-CHGBMORYSA-N
Formula: C24H36O7
Molecular Weight: 436.54
Exact Mass: 436.2461
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 positions 6, 7, and 13. Coupling constant missing for proton at position 14.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.92 | br s | |
| 2 | 4.17 | br d | 4.9 |
| 3 | 3.02 | d | 5.5 |
| 5 | 3.1 | br s | |
| 6 | 1.8 | m | |
| 6 | 1.65 | m | |
| 7 | 1.92 | m | |
| 7 | 1.7 | m | |
| 9 | 5.63 | d | 10.3 |
| 10 | 6.03 | d | 10.3 |
| 13 | 2.62 | dd | 14.5, 6.3 |
| 13 | 2.35 | dd | 14.5, 3.5 |
| 14 | 4.05 | dd | 10 |
| 16 | 1.14 | s | |
| 17 | 1.59 | s | |
| 18 | 2.1 | s | |
| 19 | 0.81 | s | |
| 20 | 5.18 | s | |
| 20 | 5.26 | s | |
| OAc-9 | 2 | s | |
| OAc-10 | 1.97 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 65.9 |
| 2 | 71.5 |
| 3 | 36.5 |
| 4 | 148.1 |
| 5 | 75.4 |
| 6 | 32 |
| 7 | 25.6 |
| 8 | 44.7 |
| 9 | 76.5 |
| 10 | 72.4 |
| 11 | 132.3 |
| 12 | 139.6 |
| 13 | 42 |
| 14 | 67.6 |
| 15 | 37.8 |
| 16 | 31.5 |
| 17 | 26.5 |
| 18 | 21.1 |
| 19 | 17.1 |
| 20 | 115.6 |
| OAc-9 | 20.8 |
| OAc-9 | 170.4 |
| OAc-10 | 21.1 |
| OAc-10 | 170 |
