Cis-aconitic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.02662 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| cis-aconitic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 15 | 13 | |
|---|---|---|---|
| 14 | 3.094 | -12.4 | 0 |
| 15 | 0 | 3.094 | 0 |
| 13 | 0 | 0 | 5.649 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.500052 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.500023 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.500013 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.50001 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.500008 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.500002 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.500001 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.500001 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |
| 3.09411 | 1.0 | standard |
| 5.64895 | 0.5 | standard |