Spektraris NMR
Decinnamoyltaxinine J
Common Name: Decinnamoyltaxinine J
Synonyms: 5α-Hydroxy-2α,7β,9α,10β,13α-tetraacetoxy-4(20),11-taxadiene
CAS Registry Number: 84652-33-5
InChI: InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1
InChIKey: InChIKey=NTRHFSRAAXRZLC-FJANQRQLSA-N
Formula: C30H42O11
Molecular Weight: 578.65
Exact Mass: 578.2727
NMR Solvent: CDCl3
MHz: 200.0
Calibration: TMS
NMR references: Kingston, D.G.I., Hawkins, D.R., and Ovington, L. (1982). New Taxanes From Taxus brevifolia. J. Nat. Prod. 45, 466–470.
Fu-Sheng, W., Li-Yan, P., Yu, Z., Kun, G., Qin-Shi, Z., and Han-Dong, S. (2003). Taxoids from the leaves and stems of Taxus chinensis. Acta Botanica Yunnanica 25, 369–376.
Species: Taxus
Notes: Relative stereochemistry not reportedin Kingston et al 1982. Carbon NMR in Fu-Sheng et al 2003.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.94 | ||
| 2 | 5.46 | dd | 6, 2 |
| 3 | 3.49 | d | 6 |
| 5 | 4.24 | br t | |
| 6 | 2 | m | |
| 7 | 5.6 | dd | 10, 4 |
| 9 | 5.84 | d | 9 |
| 10 | 6.21 | d | 9 |
| 13 | 5.71 | tq | 4, 1 |
| 14 | 2.6 | m | |
| 16 | 1.72 | s | |
| 17 | 1.03 | s | |
| 18 | 2.23 | d | 1 |
| 19 | 0.96 | s | |
| 20 | 4.84 | br t | |
| 20 | 5.28 | br s | |
| OAc | 2.09 | s | |
| OAc | 2.05 | s | |
| OAc | 2.05 | s | |
| OAc | 2.03 | s | |
| OAc | 1.98 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48.1 |
| 2 | 69.5 |
| 3 | 40.6 |
| 4 | 144.7 |
| 5 | 75.3 |
| 6 | 37.1 |
| 7 | 69.5 |
| 8 | 47.8 |
| 9 | 75.8 |
| 10 | 71.9 |
| 11 | 133.9 |
| 12 | 138.3 |
| 13 | 70.3 |
| 14 | 28.6 |
| 15 | 37.2 |
| 16 | 26 |
| 17 | 32 |
| 18 | 15.9 |
| 19 | 12.9 |
| 20 | 116.6 |
| OAc | 170.1 |
| OAc | 169.8 |
| OAc | 169.6 |
| OAc | 169.3 |
| OAc | 169.2 |
| OAc | 21.5 |
| OAc | 21.4 |
| OAc | 21.4 |
| OAc | 21 |
| OAc | 20.8 |
