Urocanate
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.02810 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ | |
| Note 1 | 11?12 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Urocanate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 11 | 12 | |
|---|---|---|---|---|
| 13 | 7.365 | 0.4 | 0 | 0 |
| 14 | 0 | 7.823 | 0 | 0 |
| 11 | 0 | 0 | 7.29 | 15.649 |
| 12 | 0 | 0 | 0 | 6.372 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.35199 | 0.499067 | standard |
| 6.39106 | 0.54306 | standard |
| 7.27085 | 0.543795 | standard |
| 7.31003 | 0.50123 | standard |
| 7.36478 | 1.0 | standard |
| 7.82282 | 0.998604 | standard |
| -0.997773 | 3.1125e-05 | standard |
| 6.13637 | 0.313851 | standard |
| 6.52764 | 0.713281 | standard |
| 7.13442 | 0.725215 | standard |
| 7.36481 | 1.0 | standard |
| 7.52529 | 0.344539 | standard |
| 7.82273 | 0.98637 | standard |
| -0.998566 | 1.4125e-05 | standard |
| 6.22335 | 0.371697 | standard |
| 6.4842 | 0.648128 | standard |
| 7.17783 | 0.656293 | standard |
| 7.3648 | 1.0 | standard |
| 7.43807 | 0.423024 | standard |
| 7.82287 | 0.977984 | standard |
| -0.904736 | 7.125e-06 | standard |
| 6.26381 | 0.393035 | standard |
| 6.4594 | 0.597841 | standard |
| 7.20252 | 0.603795 | standard |
| 7.36498 | 1.0 | standard |
| 7.39659 | 0.521395 | standard |
| 7.82282 | 0.950092 | standard |
| -0.987854 | 6.125e-06 | standard |
| 6.27681 | 0.386338 | standard |
| 6.45067 | 0.561229 | standard |
| 7.21124 | 0.566259 | standard |
| 7.36532 | 1.00001 | standard |
| 7.82287 | 0.907582 | standard |
| -0.891842 | 4.125e-06 | standard |
| 6.28702 | 0.353558 | standard |
| 6.44353 | 0.494976 | standard |
| 7.21838 | 0.498991 | standard |
| 7.3663 | 1.00001 | standard |
| 7.82282 | 0.813425 | standard |
| -0.418425 | 1.125e-06 | standard |
| 6.33116 | 0.474345 | standard |
| 6.40941 | 0.561601 | standard |
| 7.2526 | 0.563687 | standard |
| 7.33089 | 0.496496 | standard |
| 7.36472 | 1.00005 | standard |
| 7.82282 | 0.992786 | standard |
| -0.926954 | 1.125e-06 | standard |
| 6.34514 | 0.490136 | standard |
| 6.39731 | 0.548579 | standard |
| 7.2647 | 0.549746 | standard |
| 7.31687 | 0.495162 | standard |
| 7.36473 | 1.00018 | standard |
| 7.82282 | 0.991538 | standard |
| 6.35199 | 0.499049 | standard |
| 6.39106 | 0.543054 | standard |
| 7.27085 | 0.54379 | standard |
| 7.31002 | 0.501213 | standard |
| 7.36478 | 1.0 | standard |
| 7.82282 | 0.998603 | standard |
| 6.35605 | 0.503736 | standard |
| 6.38729 | 0.538972 | standard |
| 7.27462 | 0.539478 | standard |
| 7.30596 | 0.504932 | standard |
| 7.36478 | 1.0 | standard |
| 7.82282 | 0.999169 | standard |
| 6.35873 | 0.509129 | standard |
| 6.38481 | 0.538641 | standard |
| 7.27719 | 0.539024 | standard |
| 7.30328 | 0.509903 | standard |
| 7.36473 | 1.0007 | standard |
| 7.82287 | 1.00014 | standard |
| 6.36061 | 0.504997 | standard |
| 6.38293 | 0.529986 | standard |
| 7.27898 | 0.530276 | standard |
| 7.3013 | 0.505524 | standard |
| 7.36473 | 1.00102 | standard |
| 7.82282 | 0.987924 | standard |
| 6.36141 | 0.508109 | standard |
| 6.38224 | 0.531538 | standard |
| 7.27967 | 0.531776 | standard |
| 7.3006 | 0.50854 | standard |
| 7.36473 | 1.00115 | standard |
| 7.82282 | 0.986307 | standard |
| 6.362 | 0.511247 | standard |
| 6.38164 | 0.533318 | standard |
| 7.28037 | 0.53357 | standard |
| 7.29991 | 0.511659 | standard |
| 7.36473 | 1.00127 | standard |
| 7.82287 | 1.00097 | standard |
| 6.36319 | 0.51804 | standard |
| 6.38055 | 0.51804 | standard |
| 7.28146 | 0.518226 | standard |
| 7.29882 | 0.518336 | standard |
| 7.36473 | 0.983141 | standard |
| 7.82282 | 1.0 | standard |
| 6.36359 | 0.519862 | standard |
| 6.38005 | 0.519862 | standard |
| 7.28186 | 0.520032 | standard |
| 7.29832 | 0.520125 | standard |
| 7.36473 | 0.981268 | standard |
| 7.82282 | 1.0 | standard |
| 6.36409 | 0.521709 | standard |
| 6.37966 | 0.521709 | standard |
| 7.28225 | 0.521837 | standard |
| 7.29792 | 0.521917 | standard |
| 7.36478 | 1.0 | standard |
| 7.82282 | 0.999811 | standard |
| 6.36478 | 0.516749 | standard |
| 6.37896 | 0.516749 | standard |
| 7.28295 | 0.516849 | standard |
| 7.29723 | 0.516909 | standard |
| 7.36473 | 1.00254 | standard |
| 7.82282 | 0.982509 | standard |
| 6.36587 | 0.522554 | standard |
| 6.37787 | 0.522554 | standard |
| 7.28404 | 0.52265 | standard |
| 7.29604 | 0.522686 | standard |
| 7.36473 | 1.00335 | standard |
| 7.82287 | 1.00324 | standard |