4-Pyridoxic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01530 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Pyridoxic acid | Solute | saturatedmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 0.1% |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 2.411 | -14.9 | -14.9 | 0 | 0 | 0 |
| 15 | 0 | 2.411 | -14.9 | 0 | 0 | 0 |
| 16 | 0 | 0 | 2.411 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.801 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 4.712 | -12.4 |
| 19 | 0 | 0 | 0 | 0 | 0 | 4.712 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666666 | standard |
| 7.80139 | 0.333333 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.66656 | standard |
| 7.80139 | 0.333266 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.66667 | standard |
| 7.80139 | 0.333329 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666673 | standard |
| 7.80139 | 0.332657 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666544 | standard |
| 7.80139 | 0.333214 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666529 | standard |
| 7.80139 | 0.333262 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666668 | standard |
| 7.80139 | 0.333333 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666737 | standard |
| 7.80139 | 0.333368 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.66661 | standard |
| 7.80139 | 0.333291 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666201 | standard |
| 7.80139 | 0.33324 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666667 | standard |
| 7.80139 | 0.333333 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666667 | standard |
| 7.80139 | 0.333333 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.6663 | standard |
| 7.80139 | 0.332818 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666145 | standard |
| 7.80139 | 0.333117 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666666 | standard |
| 7.80139 | 0.333333 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666662 | standard |
| 7.80139 | 0.333301 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666667 | standard |
| 7.80139 | 0.332845 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666079 | standard |
| 7.80139 | 0.333186 | standard |
| 2.41131 | 1.0 | standard |
| 4.71184 | 0.666667 | standard |
| 7.80139 | 0.333333 | standard |