Itaconic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00751 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Itaconate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 5.846 | 1.721 | -0.517 | -0.693 |
| 11 | 0 | 5.372 | -1.613 | -1.274 |
| 12 | 0 | 0 | 3.146 | -12.4 |
| 13 | 0 | 0 | 0 | 3.146 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.1449 | 0.990775 | standard |
| 3.14685 | 1.00003 | standard |
| 5.37051 | 0.415323 | standard |
| 5.37404 | 0.415973 | standard |
| 5.84446 | 0.442526 | standard |
| 5.84784 | 0.43647 | standard |
| 3.13588 | 0.993952 | standard |
| 3.15575 | 1.0 | standard |
| 5.35423 | 0.405203 | standard |
| 5.39 | 0.424557 | standard |
| 5.82944 | 0.465165 | standard |
| 3.13904 | 1.0 | standard |
| 3.15235 | 0.99928 | standard |
| 5.3603 | 0.409109 | standard |
| 5.38416 | 0.421881 | standard |
| 5.83507 | 0.457992 | standard |
| 3.14077 | 0.999069 | standard |
| 3.15079 | 1.0 | standard |
| 5.36328 | 0.411037 | standard |
| 5.38116 | 0.420336 | standard |
| 5.83783 | 0.454638 | standard |
| 5.85371 | 0.431566 | standard |
| 3.14135 | 1.0 | standard |
| 3.15017 | 0.999984 | standard |
| 5.36428 | 0.411024 | standard |
| 5.38018 | 0.419665 | standard |
| 5.83868 | 0.453094 | standard |
| 5.8529 | 0.433115 | standard |
| 3.14186 | 0.99883 | standard |
| 3.14975 | 1.0 | standard |
| 5.36509 | 0.410733 | standard |
| 5.37943 | 0.418507 | standard |
| 5.83955 | 0.451949 | standard |
| 5.85223 | 0.434557 | standard |
| 3.1438 | 1.0 | standard |
| 3.14774 | 0.997655 | standard |
| 5.36868 | 0.415192 | standard |
| 5.37583 | 0.416123 | standard |
| 5.84294 | 0.442939 | standard |
| 5.8495 | 0.44102 | standard |
| 3.14444 | 1.00005 | standard |
| 3.14706 | 0.99306 | standard |
| 5.36985 | 0.412704 | standard |
| 5.37463 | 0.414671 | standard |
| 5.84392 | 0.442048 | standard |
| 5.84834 | 0.442047 | standard |
| 3.1449 | 0.990784 | standard |
| 3.14685 | 1.00004 | standard |
| 5.37051 | 0.415143 | standard |
| 5.37404 | 0.415143 | standard |
| 5.84446 | 0.44253 | standard |
| 5.84784 | 0.436475 | standard |
| 3.14502 | 1.00005 | standard |
| 3.14666 | 1.00005 | standard |
| 5.37084 | 0.412975 | standard |
| 5.3737 | 0.412975 | standard |
| 5.84486 | 0.439817 | standard |
| 5.84738 | 0.445244 | standard |
| 3.14512 | 1.00013 | standard |
| 3.14645 | 1.00013 | standard |
| 5.37109 | 0.412486 | standard |
| 5.37345 | 0.412486 | standard |
| 5.84498 | 0.435003 | standard |
| 5.84715 | 0.444242 | standard |
| 3.14523 | 1.00028 | standard |
| 3.14634 | 1.00028 | standard |
| 5.37124 | 0.416985 | standard |
| 5.37331 | 0.416985 | standard |
| 5.84509 | 0.443225 | standard |
| 5.84702 | 0.449451 | standard |
| 3.1454 | 0.984055 | standard |
| 3.14636 | 1.00009 | standard |
| 5.37134 | 0.414886 | standard |
| 5.3732 | 0.414886 | standard |
| 5.84522 | 0.442488 | standard |
| 5.8469 | 0.438569 | standard |
| 3.14538 | 1.00001 | standard |
| 3.14619 | 1.00001 | standard |
| 5.3714 | 0.416864 | standard |
| 5.37314 | 0.416864 | standard |
| 5.84533 | 0.435456 | standard |
| 5.84699 | 0.440199 | standard |
| 3.14524 | 1.00082 | standard |
| 3.14628 | 0.976792 | standard |
| 5.37149 | 0.416168 | standard |
| 5.37305 | 0.416168 | standard |
| 5.84538 | 0.436528 | standard |
| 5.84678 | 0.450212 | standard |
| 3.14545 | 0.977358 | standard |
| 3.1463 | 1.00008 | standard |
| 5.37147 | 0.408885 | standard |
| 5.37307 | 0.408885 | standard |
| 5.84548 | 0.441868 | standard |
| 5.84682 | 0.447101 | standard |
| 3.14543 | 1.00062 | standard |
| 3.14608 | 0.990798 | standard |
| 5.37159 | 0.410191 | standard |
| 5.37295 | 0.410191 | standard |
| 5.84546 | 0.437788 | standard |
| 5.84673 | 0.42678 | standard |
| 3.14536 | 1.00046 | standard |
| 3.14615 | 0.972752 | standard |
| 5.37165 | 0.41904 | standard |
| 5.37289 | 0.41904 | standard |
| 5.84555 | 0.444025 | standard |
| 5.84678 | 0.434375 | standard |
| 3.14558 | 1.00004 | standard |
| 3.146 | 1.00004 | standard |
| 5.37174 | 0.416394 | standard |
| 5.37281 | 0.416394 | standard |
| 5.84564 | 0.432266 | standard |
| 5.84654 | 0.452204 | standard |