4-Hydroxy-benzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00736 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) | |
| pKa | 4.54 | |
| pKa | 9.46 | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Hydroxybenzoate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | |
|---|---|---|---|---|
| 11 | 7.805 | 4.524 | 9.146 | 0 |
| 12 | 0 | 7.805 | 0 | 9.146 |
| 13 | 0 | 0 | 6.911 | 1.963 |
| 14 | 0 | 0 | 0 | 6.911 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.81646 | 1.125e-06 | standard |
| 6.90006 | 0.978863 | standard |
| 6.92244 | 0.997784 | standard |
| 7.79358 | 1.00003 | standard |
| 7.8159 | 0.977322 | standard |
| -0.990532 | 5.2125e-05 | standard |
| 6.78418 | 0.622083 | standard |
| 7.01033 | 0.999816 | standard |
| 7.70563 | 1.0 | standard |
| 7.93184 | 0.621742 | standard |
| -0.992317 | 2.5125e-05 | standard |
| 6.83028 | 0.73176 | standard |
| 6.97994 | 1.0 | standard |
| 7.73601 | 0.999329 | standard |
| 7.88574 | 0.731528 | standard |
| -0.949469 | 1.4125e-05 | standard |
| 6.85183 | 0.791275 | standard |
| 6.96391 | 0.999971 | standard |
| 7.75215 | 1.00001 | standard |
| 7.86413 | 0.791088 | standard |
| -0.928342 | 1.1125e-05 | standard |
| 6.85886 | 0.81211 | standard |
| 6.95832 | 1.0 | standard |
| 7.75764 | 0.999594 | standard |
| 7.85715 | 0.812274 | standard |
| -0.921201 | 9.125e-06 | standard |
| 6.86438 | 0.828853 | standard |
| 6.9539 | 0.999028 | standard |
| 7.76211 | 1.0 | standard |
| 7.85164 | 0.82828 | standard |
| -0.635544 | 2.125e-06 | standard |
| 6.8885 | 0.910922 | standard |
| 6.9332 | 0.998814 | standard |
| 7.78282 | 1.00001 | standard |
| 7.82752 | 0.909765 | standard |
| -0.441932 | 1.125e-06 | standard |
| 6.89629 | 0.938049 | standard |
| 6.92602 | 1.00007 | standard |
| 7.78995 | 1.00007 | standard |
| 7.81979 | 0.934454 | standard |
| -0.814278 | 1.125e-06 | standard |
| 6.90006 | 0.981144 | standard |
| 6.92244 | 0.998518 | standard |
| 7.79352 | 1.00011 | standard |
| 7.8159 | 0.979567 | standard |
| 6.90239 | 0.98686 | standard |
| 6.9202 | 1.00006 | standard |
| 7.79575 | 0.999702 | standard |
| 7.81356 | 0.985032 | standard |
| 6.90395 | 0.999608 | standard |
| 6.91874 | 1.00002 | standard |
| 7.7972 | 0.995053 | standard |
| 7.81213 | 0.994645 | standard |
| 6.905 | 0.988424 | standard |
| 6.91767 | 1.00021 | standard |
| 7.79827 | 0.988242 | standard |
| 7.81106 | 0.988373 | standard |
| 6.90538 | 1.00044 | standard |
| 6.9173 | 0.997444 | standard |
| 7.79866 | 1.00044 | standard |
| 7.81057 | 0.997443 | standard |
| 6.90578 | 1.00036 | standard |
| 6.91691 | 0.997374 | standard |
| 7.79905 | 1.00036 | standard |
| 7.81018 | 0.997373 | standard |
| 6.90647 | 1.00041 | standard |
| 6.91633 | 0.999218 | standard |
| 7.79962 | 0.988738 | standard |
| 7.80961 | 0.988737 | standard |
| 6.90664 | 0.98821 | standard |
| 6.91603 | 1.00032 | standard |
| 7.79992 | 0.992703 | standard |
| 7.80932 | 0.992702 | standard |
| 6.90695 | 1.0001 | standard |
| 6.91584 | 1.0001 | standard |
| 7.8001 | 0.98802 | standard |
| 7.80914 | 0.988019 | standard |
| 6.90733 | 1.0 | standard |
| 6.91546 | 1.0 | standard |
| 7.80061 | 0.996337 | standard |
| 7.80863 | 0.996337 | standard |
| 6.9079 | 0.979159 | standard |
| 6.91477 | 0.995403 | standard |
| 7.80119 | 1.00006 | standard |
| 7.80806 | 0.984883 | standard |