P-Anisic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00993 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) | |
| Note 1 | 17,18?15,16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| p-Anisic_acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | 17 | 15 | 16 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.862 | -11.5 | -11.5 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.862 | -11.5 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.862 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.009 | 8.565 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.857 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.857 | 8.565 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.009 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.86171 | 1.0 | standard |
| 6.99998 | 0.337944 | standard |
| 7.01712 | 0.341978 | standard |
| 7.84822 | 0.342552 | standard |
| 7.86536 | 0.338308 | standard |
| -0.960082 | 2.125e-06 | standard |
| 3.86171 | 1.0 | standard |
| 6.88845 | 0.261013 | standard |
| 7.10238 | 0.42132 | standard |
| 7.76296 | 0.421189 | standard |
| 7.97688 | 0.260629 | standard |
| -0.920804 | 1.125e-06 | standard |
| 3.86171 | 1.0 | standard |
| 6.93142 | 0.285053 | standard |
| 7.07402 | 0.393648 | standard |
| 7.79133 | 0.393818 | standard |
| 7.93392 | 0.286242 | standard |
| 3.86171 | 1.0 | standard |
| 6.95183 | 0.297177 | standard |
| 7.05875 | 0.380333 | standard |
| 7.80659 | 0.379853 | standard |
| 7.91351 | 0.298887 | standard |
| 3.86171 | 1.0 | standard |
| 6.95846 | 0.303763 | standard |
| 7.0535 | 0.376441 | standard |
| 7.81184 | 0.377006 | standard |
| 7.90687 | 0.304438 | standard |
| 3.86171 | 1.0 | standard |
| 6.96372 | 0.307588 | standard |
| 7.04923 | 0.372218 | standard |
| 7.81611 | 0.372717 | standard |
| 7.90162 | 0.307628 | standard |
| 3.86171 | 1.0 | standard |
| 6.9867 | 0.323387 | standard |
| 7.02951 | 0.355239 | standard |
| 7.83583 | 0.355841 | standard |
| 7.87864 | 0.32453 | standard |
| 3.86171 | 1.0 | standard |
| 6.99413 | 0.332845 | standard |
| 7.02267 | 0.34616 | standard |
| 7.84267 | 0.346694 | standard |
| 7.87121 | 0.333178 | standard |
| 3.86171 | 1.0 | standard |
| 6.9978 | 0.336293 | standard |
| 7.0192 | 0.342546 | standard |
| 7.84614 | 0.342693 | standard |
| 7.86754 | 0.336592 | standard |
| 3.86171 | 1.0 | standard |
| 6.99998 | 0.338164 | standard |
| 7.01712 | 0.342259 | standard |
| 7.84822 | 0.342617 | standard |
| 7.86536 | 0.337917 | standard |
| 3.86171 | 1.0 | standard |
| 7.00146 | 0.339278 | standard |
| 7.01573 | 0.339214 | standard |
| 7.84961 | 0.340367 | standard |
| 7.86388 | 0.340001 | standard |
| 3.86171 | 1.0 | standard |
| 7.00245 | 0.339629 | standard |
| 7.01474 | 0.339109 | standard |
| 7.8506 | 0.339687 | standard |
| 7.86288 | 0.339318 | standard |
| 3.86171 | 1.0 | standard |
| 7.00285 | 0.340081 | standard |
| 7.01435 | 0.339491 | standard |
| 7.85099 | 0.340258 | standard |
| 7.86239 | 0.340421 | standard |
| 3.86171 | 1.0 | standard |
| 7.00325 | 0.339844 | standard |
| 7.01395 | 0.339063 | standard |
| 7.85139 | 0.339578 | standard |
| 7.86209 | 0.339866 | standard |
| 3.86171 | 1.0 | standard |
| 7.00384 | 0.339249 | standard |
| 7.01335 | 0.338289 | standard |
| 7.85198 | 0.340217 | standard |
| 7.8615 | 0.340082 | standard |
| 3.86171 | 1.0 | standard |
| 7.00414 | 0.339261 | standard |
| 7.01316 | 0.339714 | standard |
| 7.85218 | 0.339192 | standard |
| 7.8612 | 0.340179 | standard |
| 3.86171 | 1.0 | standard |
| 7.00434 | 0.33906 | standard |
| 7.01286 | 0.339203 | standard |
| 7.85248 | 0.339915 | standard |
| 7.861 | 0.339314 | standard |
| 3.86171 | 1.0 | standard |
| 7.00473 | 0.339622 | standard |
| 7.01246 | 0.339916 | standard |
| 7.85278 | 0.340272 | standard |
| 7.86061 | 0.339817 | standard |
| 3.86171 | 1.0 | standard |
| 7.00533 | 0.340434 | standard |
| 7.01187 | 0.339331 | standard |
| 7.85337 | 0.339256 | standard |
| 7.86001 | 0.33978 | standard |