3-4-Hydroxyphenyl-pyruvate
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.18191 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) | |
| Note 1 | 16,17?14,15 | |
| Note 2 | no 18,19 peaks - Saturated? | |
| Note 3 | contaminants |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(4-Hydroxyphenyl)pyruvate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 16 | 17 | 15 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 7.126 | 7.5 | 0.1 | 2.0 | 1.0 | 1.0 |
| 16 | 0 | 6.882 | 2.0 | 0.1 | 0 | 0 |
| 17 | 0 | 0 | 6.882 | 7.5 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.126 | 1.0 | 1.0 |
| 18 | 0 | 0 | 0 | 0 | 4.6 | -12.4 |
| 19 | 0 | 0 | 0 | 0 | 0 | 4.6 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.60007 | 1.00002 | standard |
| 6.87263 | 0.514424 | standard |
| 6.89131 | 0.59598 | standard |
| 7.11673 | 0.474506 | standard |
| 7.13509 | 0.41062 | standard |
| -0.996285 | 5.125e-06 | standard |
| 4.59952 | 1.0 | standard |
| 6.75486 | 0.21531 | standard |
| 6.94726 | 0.918477 | standard |
| 7.05905 | 0.753888 | standard |
| 7.25155 | 0.186764 | standard |
| -0.908802 | 2.125e-06 | standard |
| 4.59983 | 1.0 | standard |
| 6.80405 | 0.302067 | standard |
| 6.93075 | 0.794948 | standard |
| 7.07735 | 0.637954 | standard |
| 7.20233 | 0.252139 | standard |
| -0.784026 | 1.125e-06 | standard |
| 4.59993 | 1.0 | standard |
| 6.82652 | 0.356554 | standard |
| 6.92097 | 0.738938 | standard |
| 7.08738 | 0.58959 | standard |
| 7.18019 | 0.292462 | standard |
| -0.835504 | 1.125e-06 | standard |
| 4.59995 | 1.0 | standard |
| 6.8336 | 0.376461 | standard |
| 6.91738 | 0.720123 | standard |
| 7.091 | 0.573982 | standard |
| 7.17323 | 0.307338 | standard |
| -0.886882 | 1.125e-06 | standard |
| 4.59997 | 1.0 | standard |
| 6.83914 | 0.392759 | standard |
| 6.9144 | 0.704623 | standard |
| 7.09398 | 0.561135 | standard |
| 7.16783 | 0.319555 | standard |
| 4.60003 | 1.00002 | standard |
| 6.86222 | 0.472998 | standard |
| 6.89962 | 0.630313 | standard |
| 7.1086 | 0.502026 | standard |
| 7.14527 | 0.380047 | standard |
| 4.60006 | 1.0 | standard |
| 6.86926 | 0.500791 | standard |
| 6.89417 | 0.605104 | standard |
| 7.11391 | 0.482131 | standard |
| 7.13838 | 0.400696 | standard |
| 4.60007 | 1.00002 | standard |
| 6.87261 | 0.513817 | standard |
| 6.89131 | 0.595937 | standard |
| 7.11673 | 0.47466 | standard |
| 7.13509 | 0.410609 | standard |
| 4.60007 | 1.00003 | standard |
| 6.87463 | 0.524165 | standard |
| 6.88954 | 0.589004 | standard |
| 7.11848 | 0.470821 | standard |
| 7.13308 | 0.420117 | standard |
| 4.60007 | 1.00005 | standard |
| 6.87591 | 0.522674 | standard |
| 6.8884 | 0.577608 | standard |
| 7.11964 | 0.460541 | standard |
| 7.13185 | 0.418621 | standard |
| 4.60007 | 1.00007 | standard |
| 6.87689 | 0.53088 | standard |
| 6.88754 | 0.577468 | standard |
| 7.12048 | 0.46329 | standard |
| 7.13091 | 0.425851 | standard |
| 4.60007 | 1.00008 | standard |
| 6.87726 | 0.533982 | standard |
| 6.88721 | 0.577954 | standard |
| 7.12074 | 0.459969 | standard |
| 7.13051 | 0.425699 | standard |
| 4.60007 | 1.00009 | standard |
| 6.87755 | 0.539091 | standard |
| 6.88692 | 0.566463 | standard |
| 7.12103 | 0.448486 | standard |
| 7.13023 | 0.428538 | standard |
| 4.60007 | 1.00011 | standard |
| 6.87814 | 0.546085 | standard |
| 6.88643 | 0.570641 | standard |
| 7.12152 | 0.454117 | standard |
| 7.12963 | 0.439306 | standard |
| 4.60007 | 1.00012 | standard |
| 6.87834 | 0.539811 | standard |
| 6.88623 | 0.563198 | standard |
| 7.1217 | 0.447997 | standard |
| 7.12946 | 0.428771 | standard |
| 4.60006 | 1.0 | standard |
| 6.87853 | 0.54171 | standard |
| 6.88604 | 0.563602 | standard |
| 7.12191 | 0.449456 | standard |
| 7.12926 | 0.434764 | standard |
| 4.60007 | 1.00016 | standard |
| 6.87893 | 0.557322 | standard |
| 6.88564 | 0.568351 | standard |
| 7.1223 | 0.455618 | standard |
| 7.12888 | 0.442275 | standard |
| 4.60007 | 1.00022 | standard |
| 6.87942 | 0.546085 | standard |
| 6.88515 | 0.550583 | standard |
| 7.12279 | 0.434587 | standard |
| 7.12839 | 0.431955 | standard |