Methyl-sinapate
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01797 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| methyl sinapate | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 18 | 19 | 20 | 29 | 30 | 21 | 22 | 23 | 27 | 28 | 24 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 3.798 | -11.5 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 3.798 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 3.798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 7.033 | 2.0 | 0 | 0 | 0 | 1.0 | 0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 7.033 | 0 | 0 | 0 | 1.0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 3.797 | -11.5 | -11.5 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 3.797 | -11.5 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.797 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.566 | 15.949 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.539 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.705 | -11.5 | -11.5 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.705 | -11.5 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.705 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.7051 | 0.502766 | standard |
| 3.79754 | 1.0 | standard |
| 6.52249 | 0.055677 | standard |
| 6.55442 | 0.059215 | standard |
| 7.0333 | 0.18372 | standard |
| 7.55057 | 0.0442367 | standard |
| 7.58239 | 0.041936 | standard |
| 3.7053 | 0.524184 | standard |
| 3.79749 | 1.00001 | standard |
| 6.30234 | 0.0365453 | standard |
| 6.70053 | 0.07762 | standard |
| 7.03523 | 0.183294 | standard |
| 7.40391 | 0.0592111 | standard |
| 7.80273 | 0.0277141 | standard |
| 3.70514 | 0.511312 | standard |
| 3.79753 | 1.0 | standard |
| 6.38893 | 0.0430244 | standard |
| 6.65465 | 0.0714366 | standard |
| 7.03429 | 0.182839 | standard |
| 7.45013 | 0.0538124 | standard |
| 7.7159 | 0.032299 | standard |
| 3.70511 | 0.506276 | standard |
| 3.79754 | 1.0 | standard |
| 6.4295 | 0.0464036 | standard |
| 6.62879 | 0.0679573 | standard |
| 7.03377 | 0.182378 | standard |
| 7.47605 | 0.051142 | standard |
| 7.67558 | 0.0348504 | standard |
| 3.70511 | 0.504954 | standard |
| 3.79754 | 1.0 | standard |
| 6.44255 | 0.047561 | standard |
| 6.61971 | 0.0667963 | standard |
| 7.03368 | 0.18254 | standard |
| 7.48516 | 0.0502121 | standard |
| 7.66253 | 0.035702 | standard |
| 3.7051 | 0.503694 | standard |
| 3.79754 | 1.0 | standard |
| 6.45286 | 0.048484 | standard |
| 6.6123 | 0.0658467 | standard |
| 7.03361 | 0.182136 | standard |
| 7.49258 | 0.0495575 | standard |
| 7.6522 | 0.036454 | standard |
| 3.7051 | 0.501793 | standard |
| 3.79754 | 1.0 | standard |
| 6.49729 | 0.052818 | standard |
| 6.57704 | 0.061607 | standard |
| 7.03329 | 0.182529 | standard |
| 7.52789 | 0.0462301 | standard |
| 7.60763 | 0.039652 | standard |
| 3.7051 | 0.501425 | standard |
| 3.79754 | 1.0 | standard |
| 6.51148 | 0.054323 | standard |
| 6.56464 | 0.060195 | standard |
| 7.0333 | 0.181629 | standard |
| 7.54034 | 0.045028 | standard |
| 7.59351 | 0.0408483 | standard |
| 3.7051 | 0.501478 | standard |
| 3.79754 | 1.0 | standard |
| 6.51842 | 0.055117 | standard |
| 6.55829 | 0.059529 | standard |
| 7.03327 | 0.181841 | standard |
| 7.54669 | 0.044823 | standard |
| 7.58656 | 0.04151 | standard |
| 3.7051 | 0.502822 | standard |
| 3.79754 | 1.0 | standard |
| 6.52249 | 0.055679 | standard |
| 6.55442 | 0.059217 | standard |
| 7.0333 | 0.183704 | standard |
| 7.55057 | 0.0442327 | standard |
| 7.58239 | 0.041933 | standard |
| 3.7051 | 0.503748 | standard |
| 3.79754 | 1.0 | standard |
| 6.52526 | 0.056837 | standard |
| 6.55184 | 0.058315 | standard |
| 7.0333 | 0.186992 | standard |
| 7.55315 | 0.0438835 | standard |
| 7.57973 | 0.0431327 | standard |
| 3.7051 | 0.50546 | standard |
| 3.79754 | 1.0 | standard |
| 6.52725 | 0.057111 | standard |
| 6.54996 | 0.058382 | standard |
| 7.0333 | 0.186101 | standard |
| 7.5549 | 0.0435946 | standard |
| 7.57773 | 0.043449 | standard |
| 3.7051 | 0.506197 | standard |
| 3.79754 | 1.0 | standard |
| 6.52794 | 0.057236 | standard |
| 6.54927 | 0.058424 | standard |
| 7.0333 | 0.181257 | standard |
| 7.55573 | 0.0436788 | standard |
| 7.57692 | 0.0430884 | standard |
| 3.7051 | 0.506958 | standard |
| 3.79754 | 1.0 | standard |
| 6.52864 | 0.057921 | standard |
| 6.54857 | 0.057921 | standard |
| 7.0333 | 0.188133 | standard |
| 7.55629 | 0.0436314 | standard |
| 7.57622 | 0.0436332 | standard |
| 3.7051 | 0.508849 | standard |
| 3.79754 | 1.0 | standard |
| 6.52983 | 0.058131 | standard |
| 6.54748 | 0.058132 | standard |
| 7.0333 | 0.179978 | standard |
| 7.55738 | 0.0432943 | standard |
| 7.57515 | 0.043919 | standard |
| 3.7051 | 0.509775 | standard |
| 3.79754 | 1.0 | standard |
| 6.53022 | 0.058237 | standard |
| 6.54708 | 0.058238 | standard |
| 7.0333 | 0.189895 | standard |
| 7.55789 | 0.043218 | standard |
| 7.57464 | 0.0439157 | standard |
| 3.7051 | 0.510185 | standard |
| 3.79754 | 1.0 | standard |
| 6.53072 | 0.058333 | standard |
| 6.54669 | 0.058333 | standard |
| 7.0333 | 0.186541 | standard |
| 7.55829 | 0.043927 | standard |
| 7.57426 | 0.043927 | standard |
| 3.7051 | 0.512543 | standard |
| 3.79754 | 1.0 | standard |
| 6.53141 | 0.058592 | standard |
| 6.54589 | 0.058592 | standard |
| 7.0333 | 0.179911 | standard |
| 7.55898 | 0.044268 | standard |
| 7.57351 | 0.04339 | standard |
| 3.7051 | 0.517484 | standard |
| 3.79754 | 1.0 | standard |
| 6.5326 | 0.059168 | standard |
| 6.5448 | 0.059168 | standard |
| 7.0333 | 0.186204 | standard |
| 7.56006 | 0.0449651 | standard |
| 7.57237 | 0.043976 | standard |