Spektraris NMR
5α-Cinnamoyloxy-7β-hydroxy-9α,10β,13α-triacetoxytaxa-4(20),11-diene
Common Name: 5α-Cinnamoyloxy-7β-hydroxy-9α,10β,13α-triacetoxytaxa-4(20),11-diene
Synonyms: 9α,10β,13α-Triacetoxy-5α-cinnamoyloxytaxa-4(20),11-dien-7β-ol
CAS Registry Number: 183067-78-9
InChI: InChI=1S/C35H44O9/c1-19-26-16-25-17-27(41-21(3)36)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(39)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-29,32-33,39H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27+,28+,29+,32-,33+,35+/m1/s1
InChIKey: InChIKey=LDUCSLMPCQPGFK-HNCSRTHDSA-N
Formula: C35H44O9
Molecular Weight: 608.72
Exact Mass: 608.2985
NMR Solvent: CDCl3
MHz: 300.0
Calibration: Not mentioned in reference.
NMR references: Shung-Jim Yang, Jim-Min Fang, and Yu-Shia Cheng (1996). Taxanes from Taxus mairei. Phytochemistry 43, 839–842.
Species: Taxus
Notes: Assignments for protons at position 1, 2, 6, and 14 are missing.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 3 | 2.93 | d | 3.9 |
| 5 | 5.55 | br s | |
| 7 | 4.32 | dd | 11.1, 4.8 |
| 9 | 6.05 | d | 11.1 |
| 10 | 6.25 | d | 11.1 |
| 13 | 5.77 | br t | 7.8 |
| 16 | 1.73 | s | |
| 17 | 1.1 | s | |
| 18 | 2.22 | s | |
| 19 | 0.81 | s | |
| 20 | 4.97 | br s | |
| 20 | 5.35 | br s | |
| Cinnamoyl | 7.74 | d | 16 |
| Cinnamoyl | 6.52 | d | 16 |
| Cinnamoyl | 7.43 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 40 |
| 2 | 69.9 |
| 3 | 37.3 |
| 4 | 146.2 |
| 5 | 78.2 |
| 6 | 34.5 |
| 7 | 70.5 |
| 8 | 46.2 |
| 9 | 76.5 |
| 10 | 71.6 |
| 11 | 134.9 |
| 12 | 137.1 |
| 13 | 70 |
| 14 | 31.8 |
| 15 | 39.3 |
| 16 | 27.1 |
| 17 | 31 |
| 18 | 13.1 |
| 19 | 15.2 |
| 20 | 115.9 |
| Cinnamoyl | 166 |
| Cinnamoyl | 118.3 |
| Cinnamoyl | 145.6 |
| Cinnamoyl | 134 |
| Cinnamoyl | 128 |
| Cinnamoyl | 128.9 |
| Cinnamoyl | 130.5 |
