4-Aminobenzoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01355 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) | |
| pKa | 2.38at25degC | |
| pKa | 4.85at25degC | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4_aminobenzoic_acid | Solute | Saturated solutionmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 0.1% |
Spin System Matrix
| 11 | 12 | 13 | 14 | |
|---|---|---|---|---|
| 11 | 7.723 | 0 | 8.37 | 0.021 |
| 12 | 0 | 7.723 | 0.525 | 8.37 |
| 13 | 0 | 0 | 6.817 | 0 |
| 14 | 0 | 0 | 0 | 6.817 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.80859 | 0.985883 | standard |
| 6.82531 | 1.00005 | standard |
| 7.71476 | 0.994827 | standard |
| 7.73147 | 0.998829 | standard |
| -0.994301 | 2.0125e-05 | standard |
| 6.70055 | 0.639331 | standard |
| 6.90974 | 1.0 | standard |
| 7.63033 | 0.99981 | standard |
| 7.83954 | 0.639017 | standard |
| -0.933004 | 9.125e-06 | standard |
| 6.74195 | 0.740884 | standard |
| 6.88143 | 1.0 | standard |
| 7.65862 | 0.999496 | standard |
| 7.79808 | 0.740593 | standard |
| -0.863276 | 5.125e-06 | standard |
| 6.76174 | 0.798704 | standard |
| 6.86631 | 0.999753 | standard |
| 7.67375 | 1.0 | standard |
| 7.77834 | 0.798452 | standard |
| -0.843736 | 4.125e-06 | standard |
| 6.76817 | 0.818231 | standard |
| 6.86114 | 0.999584 | standard |
| 7.67892 | 1.0 | standard |
| 7.77191 | 0.81849 | standard |
| -0.99569 | 4.125e-06 | standard |
| 6.77326 | 0.833992 | standard |
| 6.85693 | 1.0 | standard |
| 7.68312 | 0.998438 | standard |
| 7.76679 | 0.83372 | standard |
| -0.575338 | 1.125e-06 | standard |
| 6.79561 | 0.912154 | standard |
| 6.83745 | 0.996958 | standard |
| 7.70258 | 1.00003 | standard |
| 7.74442 | 0.913633 | standard |
| 6.80286 | 0.937309 | standard |
| 6.83075 | 0.99575 | standard |
| 7.7093 | 1.00021 | standard |
| 7.73718 | 0.937322 | standard |
| 6.80645 | 0.951383 | standard |
| 6.82736 | 1.00007 | standard |
| 7.71267 | 0.999884 | standard |
| 7.7336 | 0.955688 | standard |
| 6.80859 | 0.987808 | standard |
| 6.8253 | 1.00001 | standard |
| 7.71476 | 0.991899 | standard |
| 7.73147 | 0.995896 | standard |
| 6.81001 | 0.992633 | standard |
| 6.82396 | 0.99973 | standard |
| 7.71611 | 1.00016 | standard |
| 7.73006 | 0.992699 | standard |
| 6.81102 | 0.991379 | standard |
| 6.82297 | 1.00126 | standard |
| 7.71709 | 0.991379 | standard |
| 7.72904 | 1.00126 | standard |
| 6.81142 | 0.988472 | standard |
| 6.82257 | 0.999546 | standard |
| 7.7175 | 1.00023 | standard |
| 7.72864 | 0.999588 | standard |
| 6.81176 | 0.986704 | standard |
| 6.82223 | 1.0 | standard |
| 7.71783 | 0.986704 | standard |
| 7.72829 | 1.0 | standard |
| 6.81236 | 1.00215 | standard |
| 6.82163 | 0.990376 | standard |
| 7.71838 | 0.990269 | standard |
| 7.7277 | 0.990269 | standard |
| 6.81261 | 0.98933 | standard |
| 6.82143 | 0.98933 | standard |
| 7.71867 | 0.989444 | standard |
| 7.72745 | 1.00235 | standard |
| 6.81282 | 1.00029 | standard |
| 6.82118 | 0.999153 | standard |
| 7.71887 | 0.985142 | standard |
| 7.72722 | 1.00033 | standard |
| 6.8132 | 1.0 | standard |
| 6.82082 | 0.983197 | standard |
| 7.71925 | 0.983246 | standard |
| 7.72685 | 0.981774 | standard |
| 6.8138 | 0.999829 | standard |
| 6.82024 | 0.999829 | standard |
| 7.71986 | 1.0 | standard |
| 7.72626 | 0.975571 | standard |