Spektraris NMR
2α,9α,10β-Triacetoxy-20-hydroxy-11,12-epoxytaxa-4-en-13-one
Common Name: 2α,9α,10β-Triacetoxy-20-hydroxy-11,12-epoxytaxa-4-en-13-one
Synonyms: 2α,9α,10β-Triacetoxy-11β,12β-epoxy-20-hydroxy-4,11-dien-13-one
CAS Registry Number: 817194-85-7
InChI: InChI=1S/C26H36O9/c1-13(28)32-20-17-11-18(31)25(7)26(35-25,23(17,4)5)22(34-15(3)30)21(33-14(2)29)24(6)10-8-9-16(12-27)19(20)24/h9,17,19-22,27H,8,10-12H2,1-7H3/t17-,19-,20+,21-,22-,24+,25+,26-/m0/s1
InChIKey: InChIKey=CTJYQMYAQQWELR-NGVUTHNNSA-N
Formula: C26H36O9
Molecular Weight: 492.56
Exact Mass: 492.2359
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Residual solvent 7.25 ppm and 77.0 ppm for proton and carbon respectively.
NMR references: Petzke, T.L., Shi, Q.W., Sauriol, F., Mamer, O., and Zamir, L.O. (2004). Taxanes from Rooted Cuttings of Taxus canadensis. J. Nat. Prod. 67, 1864–1869.
Species: Taxus
Notes: Acetate signals not assigned for proton nor carbon due to overlapping regions, according to reference.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.94 | m | |
| 2 | 5.83 | m | |
| 3 | 3.23 | m | |
| 5 | 5.93 | m | |
| 6 | 2.1 | m | |
| 7a | 1.96 | m | |
| 7b | 1.39 | td | 12.2, 12.2, 6.1 |
| 9 | 6.12 | d | 11.1 |
| 10 | 5.2 | d | 11.2 |
| 14a | 3.04 | d | 20.1 |
| 14b | 2.63 | dd | 20.1, 8.4 |
| 16 | 0.84 | s | |
| 17 | 1.9 | s | |
| 18 | 1.59 | s | |
| 19 | 1 | s | |
| 20a | 4.62 | br d | |
| 20b | 4.12 | d | 11.7 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48.6 |
| 2 | 71.4 |
| 3 | 40.9 |
| 4 | 138 |
| 5 | 131.2 |
| 6 | 21.9 |
| 7 | 27.2 |
| 8 | 39.6 |
| 9 | 76.5 |
| 10 | 71.2 |
| 11 | 65.1 |
| 12 | 59.6 |
| 13 | 208.1 |
| 14 | 37.6 |
| 15 | 39.1 |
| 16 | 28.7 |
| 17 | 25.1 |
| 18 | 15 |
| 19 | 18 |
| 20 | 68 |
