Phenylglyoxylic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01196 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| phenylglyoxylic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 15 | 16 | 14 | |
|---|---|---|---|---|---|
| 12 | 7.745 | 7.559 | 1.13 | 1.13 | 7.559 |
| 13 | 0 | 7.596 | 7.559 | 0 | 0 |
| 15 | 0 | 0 | 7.946 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.946 | 7.559 |
| 14 | 0 | 0 | 0 | 0 | 7.596 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.58061 | 0.447985 | standard |
| 7.59568 | 1.0 | standard |
| 7.6108 | 0.592676 | standard |
| 7.73098 | 0.227641 | standard |
| 7.74603 | 0.373656 | standard |
| 7.76113 | 0.157261 | standard |
| 7.93915 | 0.805927 | standard |
| 7.95397 | 0.744349 | standard |
| -0.996781 | 5.1125e-05 | standard |
| 7.42176 | 0.0809791 | standard |
| 7.53886 | 0.308848 | standard |
| 7.69282 | 1.0 | standard |
| 7.76554 | 0.465651 | standard |
| 7.81768 | 0.497378 | standard |
| 7.863 | 0.590494 | standard |
| 8.04085 | 0.229051 | standard |
| 8.07926 | 0.198464 | standard |
| -0.963553 | 2.3125e-05 | standard |
| 7.441 | 0.0741323 | standard |
| 7.47363 | 0.0947202 | standard |
| 7.57002 | 0.422273 | standard |
| 7.67781 | 1.0 | standard |
| 7.78529 | 0.266757 | standard |
| 7.88996 | 0.561186 | standard |
| 7.97198 | 0.229866 | standard |
| 8.01066 | 0.309791 | standard |
| -0.946989 | 1.6125e-05 | standard |
| 7.50012 | 0.141764 | standard |
| 7.57965 | 0.597413 | standard |
| 7.6637 | 1.0 | standard |
| 7.76903 | 0.278697 | standard |
| 7.91693 | 0.701061 | standard |
| 7.99643 | 0.452089 | standard |
| -0.941732 | 1.4125e-05 | standard |
| 7.50832 | 0.173808 | standard |
| 7.58244 | 0.695801 | standard |
| 7.65995 | 1.0 | standard |
| 7.68754 | 0.561185 | standard |
| 7.7646 | 0.314927 | standard |
| 7.80841 | 0.106415 | standard |
| 7.8467 | 0.118902 | standard |
| 7.91768 | 0.799411 | standard |
| 7.99174 | 0.532105 | standard |
| -0.985176 | 1.3125e-05 | standard |
| 7.51443 | 0.209954 | standard |
| 7.58456 | 0.793519 | standard |
| 7.65471 | 1.0 | standard |
| 7.69197 | 0.520173 | standard |
| 7.73174 | 0.17889 | standard |
| 7.76135 | 0.355661 | standard |
| 7.79837 | 0.102414 | standard |
| 7.82212 | 0.10585 | standard |
| 7.83415 | 0.114681 | standard |
| 7.91836 | 0.889569 | standard |
| 7.98742 | 0.611054 | standard |
| -0.799896 | 3.125e-06 | standard |
| 7.55571 | 0.369697 | standard |
| 7.59292 | 1.00001 | standard |
| 7.63005 | 0.782791 | standard |
| 7.713 | 0.332971 | standard |
| 7.74991 | 0.417875 | standard |
| 7.78695 | 0.134735 | standard |
| 7.92912 | 0.927515 | standard |
| 7.96628 | 0.760614 | standard |
| -0.240683 | 1.125e-06 | standard |
| 7.56973 | 0.410715 | standard |
| 7.59474 | 1.00016 | standard |
| 7.61973 | 0.665233 | standard |
| 7.72247 | 0.268694 | standard |
| 7.74744 | 0.388808 | standard |
| 7.77235 | 0.144019 | standard |
| 7.93436 | 0.850402 | standard |
| 7.95932 | 0.749054 | standard |
| -0.702296 | 1.125e-06 | standard |
| 7.57657 | 0.431551 | standard |
| 7.59539 | 1.00001 | standard |
| 7.61422 | 0.618786 | standard |
| 7.72773 | 0.244753 | standard |
| 7.74655 | 0.380926 | standard |
| 7.7653 | 0.153076 | standard |
| 7.93736 | 0.824787 | standard |
| 7.95594 | 0.743489 | standard |
| 7.58062 | 0.448134 | standard |
| 7.59568 | 1.0 | standard |
| 7.61076 | 0.594938 | standard |
| 7.73105 | 0.227582 | standard |
| 7.74604 | 0.375524 | standard |
| 7.76107 | 0.157406 | standard |
| 7.93915 | 0.805754 | standard |
| 7.95397 | 0.744205 | standard |
| 7.58329 | 0.456414 | standard |
| 7.59586 | 1.00019 | standard |
| 7.60842 | 0.576851 | standard |
| 7.73328 | 0.222849 | standard |
| 7.74584 | 0.369938 | standard |
| 7.75842 | 0.162446 | standard |
| 7.94028 | 0.79901 | standard |
| 7.95262 | 0.743534 | standard |
| 7.58518 | 0.463274 | standard |
| 7.59597 | 1.00007 | standard |
| 7.60673 | 0.566402 | standard |
| 7.73496 | 0.217594 | standard |
| 7.74576 | 0.367034 | standard |
| 7.75642 | 0.164365 | standard |
| 7.94113 | 0.798055 | standard |
| 7.95161 | 0.733933 | standard |
| 7.58593 | 0.471954 | standard |
| 7.59599 | 1.00009 | standard |
| 7.60605 | 0.561675 | standard |
| 7.73567 | 0.212938 | standard |
| 7.74564 | 0.36702 | standard |
| 7.75576 | 0.165042 | standard |
| 7.94139 | 0.791722 | standard |
| 7.95134 | 0.751963 | standard |
| 7.58659 | 0.475805 | standard |
| 7.59601 | 1.00057 | standard |
| 7.60546 | 0.550932 | standard |
| 7.73626 | 0.211354 | standard |
| 7.74566 | 0.365496 | standard |
| 7.75505 | 0.168339 | standard |
| 7.9418 | 0.774309 | standard |
| 7.95101 | 0.754608 | standard |
| 7.58765 | 0.478834 | standard |
| 7.59608 | 1.0 | standard |
| 7.60446 | 0.542998 | standard |
| 7.73719 | 0.20998 | standard |
| 7.74555 | 0.368792 | standard |
| 7.75398 | 0.170069 | standard |
| 7.94234 | 0.76959 | standard |
| 7.95052 | 0.765467 | standard |
| 7.58815 | 0.479734 | standard |
| 7.59608 | 1.0 | standard |
| 7.60401 | 0.544872 | standard |
| 7.73763 | 0.207835 | standard |
| 7.74555 | 0.365816 | standard |
| 7.75347 | 0.170082 | standard |
| 7.94249 | 0.778066 | standard |
| 7.95029 | 0.761349 | standard |
| 7.58855 | 0.482033 | standard |
| 7.59608 | 1.0 | standard |
| 7.60361 | 0.542232 | standard |
| 7.73798 | 0.20554 | standard |
| 7.74557 | 0.364774 | standard |
| 7.75309 | 0.170196 | standard |
| 7.94262 | 0.78757 | standard |
| 7.95007 | 0.748122 | standard |
| 7.58924 | 0.485344 | standard |
| 7.5961 | 1.00069 | standard |
| 7.60299 | 0.536902 | standard |
| 7.73861 | 0.20348 | standard |
| 7.74544 | 0.366402 | standard |
| 7.7524 | 0.170919 | standard |
| 7.94296 | 0.781539 | standard |
| 7.94977 | 0.765672 | standard |
| 7.59035 | 0.490744 | standard |
| 7.59615 | 1.00093 | standard |
| 7.60195 | 0.533032 | standard |
| 7.73959 | 0.203788 | standard |
| 7.74545 | 0.36114 | standard |
| 7.75124 | 0.175517 | standard |
| 7.94353 | 0.759677 | standard |
| 7.94918 | 0.753691 | standard |