P-Toluic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01090 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) | |
| Note 1 | 14,15?16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| p-Toluic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 16 | 17 | 15 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.373 | -14.9 | -14.9 | 1.0 | 0 | 0 | 1.0 |
| 12 | 0 | 2.373 | -14.9 | 1.0 | 0 | 0 | 1.0 |
| 13 | 0 | 0 | 2.373 | 1.0 | 0 | 0 | 1.0 |
| 14 | 0 | 0 | 0 | 7.296 | 7.963 | 0 | 2.006 |
| 16 | 0 | 0 | 0 | 0 | 7.768 | 2.003 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.766 | 8.067 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 7.296 |
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 |
|---|---|---|
| 2.37273 | 1.0 | standard |
| 7.28844 | 0.265725 | standard |
| 7.30342 | 0.274059 | standard |
| 7.75951 | 0.324527 | standard |
| 7.775 | 0.320332 | standard |
| 2.3728 | 1.0 | standard |
| 7.18093 | 0.172304 | standard |
| 7.37341 | 0.373686 | standard |
| 7.68678 | 0.502242 | standard |
| 7.88823 | 0.222743 | standard |
| 2.37273 | 1.0 | standard |
| 7.22463 | 0.20253 | standard |
| 7.35021 | 0.33844 | standard |
| 7.70972 | 0.455803 | standard |
| 7.843 | 0.266446 | standard |
| 2.37269 | 1.0 | standard |
| 7.24439 | 0.219026 | standard |
| 7.33793 | 0.322132 | standard |
| 7.72251 | 0.435405 | standard |
| 7.82219 | 0.291071 | standard |
| 2.37274 | 1.0 | standard |
| 7.25066 | 0.225168 | standard |
| 7.33368 | 0.316786 | standard |
| 7.727 | 0.428022 | standard |
| 7.81551 | 0.298405 | standard |
| 2.37272 | 1.0 | standard |
| 7.25558 | 0.229167 | standard |
| 7.3302 | 0.312708 | standard |
| 7.73068 | 0.421595 | standard |
| 7.81027 | 0.304952 | standard |
| 2.37274 | 1.0 | standard |
| 7.27667 | 0.24966 | standard |
| 7.31384 | 0.292898 | standard |
| 7.74818 | 0.387447 | standard |
| 7.78779 | 0.330613 | standard |
| 2.37274 | 1.00001 | standard |
| 7.28319 | 0.258645 | standard |
| 7.30809 | 0.284092 | standard |
| 7.75436 | 0.366939 | standard |
| 7.78062 | 0.333911 | standard |
| 2.37273 | 1.0 | standard |
| 7.28639 | 0.262416 | standard |
| 7.30514 | 0.278212 | standard |
| 7.75754 | 0.345908 | standard |
| 7.77714 | 0.328918 | standard |
| 2.37273 | 1.0 | standard |
| 7.28844 | 0.266016 | standard |
| 7.30342 | 0.274318 | standard |
| 7.75951 | 0.32442 | standard |
| 7.77499 | 0.320108 | standard |
| 2.37273 | 1.0 | standard |
| 7.28973 | 0.268484 | standard |
| 7.30218 | 0.271518 | standard |
| 7.7609 | 0.306075 | standard |
| 7.7736 | 0.309219 | standard |
| 2.37274 | 1.00006 | standard |
| 7.29069 | 0.26778 | standard |
| 7.30135 | 0.270957 | standard |
| 7.76195 | 0.28991 | standard |
| 7.77249 | 0.293253 | standard |
| 2.37274 | 1.00008 | standard |
| 7.29094 | 0.270327 | standard |
| 7.30097 | 0.26735 | standard |
| 7.76238 | 0.282467 | standard |
| 7.77206 | 0.287178 | standard |
| 2.37274 | 1.00009 | standard |
| 7.29123 | 0.268551 | standard |
| 7.30075 | 0.268705 | standard |
| 7.7627 | 0.276913 | standard |
| 7.77164 | 0.27977 | standard |
| 2.37273 | 1.0 | standard |
| 7.29177 | 0.266434 | standard |
| 7.30022 | 0.265226 | standard |
| 7.76334 | 0.259895 | standard |
| 7.77101 | 0.263726 | standard |
| 2.37274 | 1.00012 | standard |
| 7.29198 | 0.268512 | standard |
| 7.3 | 0.265364 | standard |
| 7.7636 | 0.253486 | standard |
| 7.77075 | 0.257095 | standard |
| 2.37273 | 1.0 | standard |
| 7.29219 | 0.266202 | standard |
| 7.29979 | 0.265687 | standard |
| 7.76378 | 0.248546 | standard |
| 7.77057 | 0.252579 | standard |
| 2.37273 | 1.0 | standard |
| 7.29255 | 0.26482 | standard |
| 7.29947 | 0.264246 | standard |
| 7.76305 | 0.201821 | standard |
| 7.76416 | 0.23511 | standard |
| 7.77022 | 0.23991 | standard |
| 2.37273 | 1.0 | standard |
| 7.29306 | 0.267706 | standard |
| 7.29896 | 0.264121 | standard |
| 7.7634 | 0.184416 | standard |
| 7.76476 | 0.210313 | standard |
| 7.76645 | 0.145874 | standard |
| 7.76792 | 0.145895 | standard |
| 7.76961 | 0.217498 | standard |
| 7.7708 | 0.188804 | standard |