Spektraris NMR
2α,9α,10β-Triacetoxy-20-cinnamoyloxy-11,12-epoxytaxa-4-en-13-one
Common Name: 2α,9α,10β-Triacetoxy-20-cinnamoyloxy-11,12-epoxytaxa-4-en-13-one
Synonyms: 2α,9α,10β-Triacetoxy-20-cinnamoyloxy-11β,12β-epoxytaxa-4,11-dien-13-one
CAS Registry Number: 525601-67-6
InChI: InChI=1S/C35H42O10/c1-20(36)42-29-25-18-26(39)34(7)35(45-34,32(25,4)5)31(44-22(3)38)30(43-21(2)37)33(6)17-11-14-24(28(29)33)19-41-27(40)16-15-23-12-9-8-10-13-23/h8-10,12-16,25,28-31H,11,17-19H2,1-7H3/b16-15+/t25-,28-,29+,30-,31-,33+,34+,35-/m0/s1
InChIKey: InChIKey=ZGGXCCJMOMFXEW-FKNQUMHDSA-N
Formula: C35H42O10
Molecular Weight: 622.7
Exact Mass: 622.2778
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 | 1.96 | m | |
| 2 | 5.86 | br t | 2.2 |
| 3 | 3.26 | m | 2.2 |
| 5 | 6.08 | br s | |
| 6a | 2.11 | m | |
| 7a | 1.96 | m | |
| 7b | 1.41 | m | |
| 9 | 6.12 | d | 11.2 |
| 10 | 5.22 | d | 11.2 |
| 14a | 2.94 | d | 20.3 |
| 14b | 2.78 | dd | 20.3, 8.5 |
| 16 | 0.86 | s | |
| 17 | 1.91 | s | |
| 18 | 1.64 | s | |
| 19 | 1.02 | s | |
| 20 | 4.97 | s | |
| OAc | 2.06 | s | |
| OAc | 2.05 | s | |
| OAc | 2.05 | s | |
| 2' | 6.32 | d | 16.1 |
| 3' | 7.62 | d | 16.1 |
| Ph-o | 7.6 | m | |
| Ph-m | 7.4 | m | |
| Ph-p | 7.4 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48.4 |
| 2 | 71.2 |
| 3 | 41.6 |
| 4 | 132.7 |
| 5 | 134.2 |
| 6 | 22.1 |
| 7 | 27.1 |
| 8 | 40.3 |
| 9 | 76.3 |
| 10 | 71.4 |
| 11 | 64.9 |
| 12 | 59.8 |
| 13 | 208 |
| 14 | 37.6 |
| 15 | 39.1 |
| 16 | 28.7 |
| 17 | 25.2 |
| 18 | 14.9 |
| 19 | 17.8 |
| 20 | 68.9 |
| OAc | 21.4 |
| OAc | 168.6 |
| OAc | 20.5 |
| OAc | 169.7 |
| OAc | 20.5 |
| OAc | 169 |
| 1' | 166.3 |
| 2' | 117.4 |
| 3' | 145.2 |
| Ph' | 134.1 |
| Ph-o | 128.2 |
| Ph-m | 129 |
| Ph-p | 130.4 |
