Citraconic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00602 | |
| 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 | 13 lineshape due to long range coupling? |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Methylmaleate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 1.905 | -14.9 | -14.9 | 1.475 |
| 11 | 0 | 1.905 | -14.9 | 1.475 |
| 12 | 0 | 0 | 1.905 | 1.475 |
| 13 | 0 | 0 | 0 | 5.49 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.90418 | 1.00001 | standard |
| 1.90684 | 1.00001 | standard |
| 5.48856 | 0.272799 | standard |
| 5.49145 | 0.273475 | standard |
| 1.89204 | 0.999991 | standard |
| 1.91882 | 1.0 | standard |
| 5.47562 | 0.273642 | standard |
| 5.50488 | 0.2736 | standard |
| 1.89649 | 1.0 | standard |
| 1.91443 | 1.0 | standard |
| 5.48038 | 0.273797 | standard |
| 5.49987 | 0.273849 | standard |
| 1.89876 | 1.0 | standard |
| 1.91221 | 1.0 | standard |
| 5.4828 | 0.274111 | standard |
| 5.49731 | 0.274102 | standard |
| 1.89953 | 0.999804 | standard |
| 1.91147 | 1.00001 | standard |
| 5.48365 | 0.269285 | standard |
| 5.49658 | 0.272188 | standard |
| 1.90013 | 0.998909 | standard |
| 1.91088 | 1.0 | standard |
| 5.48417 | 0.273889 | standard |
| 5.4959 | 0.273854 | standard |
| 1.90277 | 0.998815 | standard |
| 1.90826 | 1.00001 | standard |
| 5.48705 | 0.274604 | standard |
| 5.49289 | 0.274742 | standard |
| 1.90377 | 1.0 | standard |
| 1.90725 | 1.0 | standard |
| 5.48812 | 0.272611 | standard |
| 5.4919 | 0.273129 | standard |
| 1.90418 | 1.00001 | standard |
| 1.90684 | 0.999893 | standard |
| 5.48856 | 0.273916 | standard |
| 5.49145 | 0.273916 | standard |
| 1.9045 | 1.00013 | standard |
| 1.90652 | 1.00013 | standard |
| 5.48876 | 0.269763 | standard |
| 5.49114 | 0.269772 | standard |
| 1.9046 | 1.00015 | standard |
| 1.90642 | 1.00015 | standard |
| 5.48902 | 0.273008 | standard |
| 5.491 | 0.273497 | standard |
| 1.90477 | 1.0 | standard |
| 1.90625 | 0.997481 | standard |
| 5.4892 | 0.273362 | standard |
| 5.49082 | 0.273629 | standard |
| 1.90488 | 0.998335 | standard |
| 1.90615 | 1.00001 | standard |
| 5.48916 | 0.267292 | standard |
| 5.49075 | 0.267795 | standard |
| 1.90481 | 1.00049 | standard |
| 1.90622 | 1.00049 | standard |
| 5.48925 | 0.27345 | standard |
| 5.49077 | 0.274561 | standard |
| 1.90488 | 1.00005 | standard |
| 1.90614 | 0.999891 | standard |
| 5.48932 | 0.271894 | standard |
| 5.49069 | 0.269779 | standard |
| 1.90501 | 1.00069 | standard |
| 1.90601 | 1.00069 | standard |
| 5.48931 | 0.267602 | standard |
| 5.49059 | 0.26611 | standard |
| 1.90497 | 0.999 | standard |
| 1.90605 | 1.0 | standard |
| 5.48942 | 0.269228 | standard |
| 5.4906 | 0.27217 | standard |
| 1.90508 | 1.00007 | standard |
| 1.90594 | 1.00007 | standard |
| 5.48953 | 0.272428 | standard |
| 5.49048 | 0.272428 | standard |
| 1.90515 | 1.00013 | standard |
| 1.90588 | 1.00016 | standard |
| 5.4896 | 0.272155 | standard |
| 5.49042 | 0.273852 | standard |