Mesaconic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00576 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Mesaconic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 1.921 | 0 | -12.4 | 1.325 |
| 11 | 0 | 1.921 | 0 | 1.325 |
| 12 | 0 | 0 | 1.921 | 1.325 |
| 13 | 0 | 0 | 0 | 6.465 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.92012 | 1.00015 | standard |
| 1.92264 | 1.00015 | standard |
| 6.46364 | 0.267444 | standard |
| 6.46608 | 0.267444 | standard |
| 1.9058 | 1.00001 | standard |
| 1.93686 | 1.00001 | standard |
| 6.44926 | 0.265051 | standard |
| 6.48086 | 0.265051 | standard |
| 1.91104 | 1.0 | standard |
| 1.93172 | 1.0 | standard |
| 6.45442 | 0.264995 | standard |
| 6.47549 | 0.265009 | standard |
| 1.91362 | 1.00001 | standard |
| 1.92914 | 1.00001 | standard |
| 6.45704 | 0.265021 | standard |
| 6.47284 | 0.265083 | standard |
| 1.91447 | 0.999988 | standard |
| 1.92831 | 1.00002 | standard |
| 6.45789 | 0.265405 | standard |
| 6.47189 | 0.26537 | standard |
| 1.9152 | 1.00001 | standard |
| 1.92758 | 0.999963 | standard |
| 6.45855 | 0.264705 | standard |
| 6.47123 | 0.264666 | standard |
| 1.91826 | 1.00001 | standard |
| 1.9245 | 1.00001 | standard |
| 6.46174 | 0.265047 | standard |
| 6.46808 | 0.265283 | standard |
| 1.91928 | 1.00025 | standard |
| 1.92348 | 1.00025 | standard |
| 6.46278 | 0.266412 | standard |
| 6.46693 | 0.266412 | standard |
| 1.91985 | 1.00003 | standard |
| 1.92291 | 1.00003 | standard |
| 6.46324 | 0.26333 | standard |
| 6.46647 | 0.26333 | standard |
| 1.92012 | 1.00016 | standard |
| 1.92264 | 1.00016 | standard |
| 6.46364 | 0.267436 | standard |
| 6.46608 | 0.267436 | standard |
| 1.92041 | 1.00051 | standard |
| 1.92245 | 1.00051 | standard |
| 6.46382 | 0.265435 | standard |
| 6.4659 | 0.265435 | standard |
| 1.9205 | 1.0014 | standard |
| 1.92226 | 1.0014 | standard |
| 6.46401 | 0.264634 | standard |
| 6.46581 | 0.265405 | standard |
| 1.92059 | 1.00219 | standard |
| 1.92227 | 1.00219 | standard |
| 6.46401 | 0.265499 | standard |
| 6.46571 | 0.265499 | standard |
| 1.92059 | 1.003 | standard |
| 1.92217 | 1.003 | standard |
| 6.46411 | 0.269743 | standard |
| 6.46561 | 0.269743 | standard |
| 1.92068 | 1.00366 | standard |
| 1.92208 | 1.00366 | standard |
| 6.4642 | 0.266036 | standard |
| 6.46562 | 0.267162 | standard |
| 1.92078 | 1.00394 | standard |
| 1.92208 | 1.00394 | standard |
| 6.4642 | 0.266181 | standard |
| 6.46552 | 0.266181 | standard |
| 1.92078 | 1.00439 | standard |
| 1.92198 | 1.00439 | standard |
| 6.46419 | 0.261903 | standard |
| 6.46553 | 0.261903 | standard |
| 1.92087 | 1.00413 | standard |
| 1.92199 | 1.00413 | standard |
| 6.46429 | 0.266381 | standard |
| 6.46542 | 0.266381 | standard |
| 1.92097 | 1.00452 | standard |
| 1.92189 | 1.00452 | standard |
| 6.46439 | 0.266459 | standard |
| 6.46533 | 0.265055 | standard |