Spektraris NMR
5α-Cinnamoyloxy-9α,10β,13α-triacetoxytaxa-4(20)11-diene
Common Name: 5α-Cinnamoyloxy-9α,10β,13α-triacetoxytaxa-4(20)11-diene
Synonyms: 9α,10β,13α-Triacetoxy-5α-cinnamoyloxytaxa-4(20),11-diene
CAS Registry Number: 115810-14-5
InChI: InChI=1S/C35H44O8/c1-20-27-18-26-19-29(40-22(3)36)21(2)31(34(26,6)7)32(41-23(4)37)33(42-24(5)38)35(27,8)17-16-28(20)43-30(39)15-14-25-12-10-9-11-13-25/h9-15,26-29,32-33H,1,16-19H2,2-8H3/b15-14+/t26-,27-,28+,29+,32-,33+,35-/m1/s1
InChIKey: InChIKey=RIVHKUMNQRHVLQ-WPPRULKUSA-N
Formula: C35H44O8
Molecular Weight: 592.72
Exact Mass: 592.3036
NMR Solvent: CDCl3
MHz: 400.0
Calibration: TMS
NMR references: Yeh, M.-K., Wang, J.-S., Liu, L.-P., and Chen, F.-C. (1988). A new taxane derivative from the heartwood of Taxus mairei. Phytochemistry 27, 1535–1536.
Species: Taxus
Notes: The reference used an outdated numbering system. We did not correct their mistakes, see reference for further details. Positions that were mis-numbered are left blank in our tables. Assignments in carbon NMR data are missing. Proton assignments are missing.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 3 | 3.1 | d | 5.2 |
| 5 | 5.54 | t | 1 |
| 9 | 5.9 | d | 10.7 |
| 10 | 6.11 | d | 10.7 |
| 13β | 5.76 | dd | |
| 14β | 2.75 | ddd | 15, 10, 9 |
| 5.3 | br s | ||
| 4.91 | br s | ||
| 21 | 6.58 | d | 16 |
| 22 | 7.76 | d | 16 |
| Me | 2.25 | s | |
| Me | 1.63 | s | |
| Me | 1.09 | s | |
| Me | 0.78 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 170.65 | |
| 170 | |
| 169.88 | |
| 166.19 | |
| 148.61 | |
| 145.11 | |
| 136.95 | |
| 135.35 | |
| 134.36 | |
| 130.48 | |
| 129.03 | |
| 127.97 | |
| 118.84 | |
| 114.29 | |
| 77.45 | |
| 76.31 | |
| 72.57 | |
| 70.63 | |
| 43.06 | |
| 40.23 | |
| 39.2 | |
| 37.97 | |
| 32.29 | |
| 31.29 | |
| 28.25 | |
| 27.75 | |
| 27.41 | |
| 27.02 | |
| 21.02 | |
| 20.94 | |
| 20.82 | |
| 17.82 | |
| 17.82 | |
| 15.26 |
