3-Methyl-2-butenoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00916 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-methyl-2-butenoic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 8 | 9 | 10 | 14 | 11 | 12 | 13 | |
|---|---|---|---|---|---|---|---|
| 8 | 1.908 | -14.9 | -14.9 | -1.084 | 0 | 0 | 0 |
| 9 | 0 | 1.908 | -14.9 | -1.084 | 0 | 0 | 0 |
| 10 | 0 | 0 | 1.908 | -1.084 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 5.646 | -1.0 | -1.0 | -1.0 |
| 11 | 0 | 0 | 0 | 0 | 1.78 | -14.9 | -14.9 |
| 12 | 0 | 0 | 0 | 0 | 0 | 1.78 | -14.9 |
| 13 | 0 | 0 | 0 | 0 | 0 | 0 | 1.78 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.77969 | 1.0 | standard |
| 1.90824 | 0.960861 | standard |
| 5.6465 | 0.237703 | standard |
| 1.78111 | 1.0 | standard |
| 1.90524 | 0.968738 | standard |
| 5.64679 | 0.227317 | standard |
| 1.78 | 1.0 | standard |
| 1.90749 | 0.966209 | standard |
| 5.64666 | 0.233821 | standard |
| 1.77978 | 1.0 | standard |
| 1.90798 | 0.965625 | standard |
| 5.64659 | 0.23623 | standard |
| 1.77973 | 1.0 | standard |
| 1.90806 | 0.967582 | standard |
| 5.64656 | 0.237007 | standard |
| 1.77975 | 1.0 | standard |
| 1.90811 | 0.967744 | standard |
| 5.64653 | 0.236844 | standard |
| 1.7797 | 1.0 | standard |
| 1.90818 | 0.959887 | standard |
| 5.64656 | 0.237369 | standard |
| 1.7797 | 1.0 | standard |
| 1.90819 | 0.964114 | standard |
| 5.6465 | 0.23916 | standard |
| 1.77974 | 1.00006 | standard |
| 1.90819 | 0.969152 | standard |
| 5.64655 | 0.236696 | standard |
| 1.7797 | 1.0 | standard |
| 1.90825 | 0.959481 | standard |
| 5.6465 | 0.237502 | standard |
| 1.77974 | 1.00013 | standard |
| 1.90823 | 0.976078 | standard |
| 5.64653 | 0.239292 | standard |
| 1.77969 | 1.0 | standard |
| 1.90824 | 0.944174 | standard |
| 5.6465 | 0.23553 | standard |
| 1.77969 | 1.0 | standard |
| 1.90819 | 0.969286 | standard |
| 5.6465 | 0.242551 | standard |
| 1.77969 | 1.0 | standard |
| 1.90824 | 0.936574 | standard |
| 5.64652 | 0.232227 | standard |
| 1.77974 | 1.00035 | standard |
| 1.90824 | 0.964617 | standard |
| 5.64652 | 0.238181 | standard |
| 1.77969 | 1.0 | standard |
| 1.90819 | 0.963695 | standard |
| 5.64652 | 0.230216 | standard |
| 1.77969 | 1.0 | standard |
| 1.90819 | 0.960395 | standard |
| 5.64652 | 0.23748 | standard |
| 1.77975 | 1.00051 | standard |
| 1.90823 | 0.957258 | standard |
| 5.64652 | 0.237007 | standard |
| 1.77969 | 1.0 | standard |
| 1.9082 | 0.947289 | standard |
| 5.64653 | 0.238401 | standard |