Hippuric-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00805 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) | |
| pKa | 3.62 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Hippuric acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 15 | 17 | 18 | 16 | 19 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.617 | 7.69 | 0 | 0 | 7.688 | 0 | 0 |
| 15 | 0 | 7.53 | 8.067 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.807 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.81 | 7.77 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.531 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.944 | -12.4 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 3.944 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.94404 | 1.0 | standard |
| 7.51442 | 0.173688 | standard |
| 7.52987 | 0.425487 | standard |
| 7.54531 | 0.296087 | standard |
| 7.60341 | 0.181808 | standard |
| 7.61861 | 0.220447 | standard |
| 7.63385 | 0.0938724 | standard |
| 7.79929 | 0.347768 | standard |
| 7.80194 | 0.351641 | standard |
| 7.81552 | 0.341273 | standard |
| 7.81689 | 0.338238 | standard |
| -0.988151 | 1.3125e-05 | standard |
| 3.94404 | 1.0 | standard |
| 7.6042 | 0.84731 | standard |
| 7.69174 | 0.497391 | standard |
| 7.73139 | 0.542361 | standard |
| 7.93168 | 0.131671 | standard |
| -0.984978 | 6.125e-06 | standard |
| 3.94404 | 1.0 | standard |
| 7.35838 | 0.0332491 | standard |
| 7.4903 | 0.230266 | standard |
| 7.5899 | 0.755952 | standard |
| 7.67672 | 0.221895 | standard |
| 7.7582 | 0.408392 | standard |
| 7.88258 | 0.195062 | standard |
| -0.904438 | 3.125e-06 | standard |
| 3.94404 | 1.0 | standard |
| 7.4048 | 0.0419561 | standard |
| 7.43986 | 0.063992 | standard |
| 7.50607 | 0.26458 | standard |
| 7.58208 | 0.727302 | standard |
| 7.65312 | 0.142311 | standard |
| 7.77318 | 0.379834 | standard |
| 7.862 | 0.23812 | standard |
| -0.993309 | 3.125e-06 | standard |
| 3.94404 | 1.0 | standard |
| 7.42057 | 0.0465651 | standard |
| 7.44867 | 0.066732 | standard |
| 7.51058 | 0.273507 | standard |
| 7.58033 | 0.723768 | standard |
| 7.64738 | 0.130147 | standard |
| 7.77967 | 0.387127 | standard |
| 7.85547 | 0.255291 | standard |
| -0.8847 | 2.125e-06 | standard |
| 3.94404 | 1.0 | standard |
| 7.43346 | 0.0529513 | standard |
| 7.45576 | 0.0697072 | standard |
| 7.51395 | 0.279083 | standard |
| 7.579 | 0.712343 | standard |
| 7.64343 | 0.11945 | standard |
| 7.71297 | 0.0699114 | standard |
| 7.78212 | 0.398569 | standard |
| 7.8504 | 0.269854 | standard |
| -0.986565 | 1.125e-06 | standard |
| 3.94404 | 1.0 | standard |
| 7.4884 | 0.114564 | standard |
| 7.52526 | 0.360536 | standard |
| 7.56247 | 0.405258 | standard |
| 7.58896 | 0.267053 | standard |
| 7.62507 | 0.140371 | standard |
| 7.66182 | 0.0576496 | standard |
| 7.79152 | 0.445374 | standard |
| 7.82863 | 0.358141 | standard |
| 3.94404 | 1.0 | standard |
| 7.50288 | 0.150839 | standard |
| 7.52818 | 0.406262 | standard |
| 7.55372 | 0.350156 | standard |
| 7.59601 | 0.221983 | standard |
| 7.62081 | 0.178849 | standard |
| 7.64599 | 0.0753037 | standard |
| 7.79607 | 0.432157 | standard |
| 7.82172 | 0.387395 | standard |
| 3.94404 | 1.0 | standard |
| 7.51011 | 0.169027 | standard |
| 7.52931 | 0.425575 | standard |
| 7.54859 | 0.319612 | standard |
| 7.60046 | 0.19601 | standard |
| 7.6193 | 0.204536 | standard |
| 7.6383 | 0.0867039 | standard |
| 7.79938 | 0.385611 | standard |
| 7.81826 | 0.374114 | standard |
| 3.94404 | 1.0 | standard |
| 7.51442 | 0.175081 | standard |
| 7.52987 | 0.425462 | standard |
| 7.54531 | 0.295758 | standard |
| 7.60341 | 0.181786 | standard |
| 7.61861 | 0.220457 | standard |
| 7.63385 | 0.0938784 | standard |
| 7.79929 | 0.347714 | standard |
| 7.80194 | 0.351586 | standard |
| 7.81552 | 0.34122 | standard |
| 7.81689 | 0.33818 | standard |
| 3.94404 | 1.0 | standard |
| 7.51726 | 0.176085 | standard |
| 7.53017 | 0.419891 | standard |
| 7.54301 | 0.278701 | standard |
| 7.60551 | 0.172475 | standard |
| 7.6182 | 0.23174 | standard |
| 7.63095 | 0.0990654 | standard |
| 7.80029 | 0.32519 | standard |
| 7.80341 | 0.330491 | standard |
| 7.81372 | 0.318099 | standard |
| 7.81618 | 0.313154 | standard |
| 3.94404 | 1.0 | standard |
| 7.51942 | 0.172894 | standard |
| 7.53036 | 0.406032 | standard |
| 7.54136 | 0.26384 | standard |
| 7.60702 | 0.165991 | standard |
| 7.61797 | 0.238549 | standard |
| 7.6289 | 0.103056 | standard |
| 7.80108 | 0.310739 | standard |
| 7.80436 | 0.317475 | standard |
| 7.8126 | 0.305899 | standard |
| 7.81535 | 0.299682 | standard |
| 3.94404 | 1.0 | standard |
| 7.52029 | 0.171757 | standard |
| 7.53047 | 0.397704 | standard |
| 7.54068 | 0.255788 | standard |
| 7.60767 | 0.163427 | standard |
| 7.61787 | 0.241174 | standard |
| 7.62808 | 0.104599 | standard |
| 7.80141 | 0.305356 | standard |
| 7.80473 | 0.312256 | standard |
| 7.81216 | 0.300258 | standard |
| 7.81504 | 0.293395 | standard |
| 3.94404 | 1.0 | standard |
| 7.52112 | 0.168902 | standard |
| 7.53054 | 0.388749 | standard |
| 7.54006 | 0.246655 | standard |
| 7.60821 | 0.161158 | standard |
| 7.61781 | 0.243226 | standard |
| 7.62738 | 0.10603 | standard |
| 7.80172 | 0.300473 | standard |
| 7.80509 | 0.308394 | standard |
| 7.81178 | 0.297138 | standard |
| 7.81472 | 0.289004 | standard |
| 3.94404 | 1.0 | standard |
| 7.5213 | 0.162258 | standard |
| 7.52239 | 0.165134 | standard |
| 7.53078 | 0.371956 | standard |
| 7.53901 | 0.231929 | standard |
| 7.60918 | 0.157671 | standard |
| 7.6177 | 0.246469 | standard |
| 7.62622 | 0.108591 | standard |
| 7.80223 | 0.293035 | standard |
| 7.80562 | 0.302558 | standard |
| 7.81116 | 0.291362 | standard |
| 7.8142 | 0.281917 | standard |
| 3.94404 | 1.0 | standard |
| 7.52174 | 0.161274 | standard |
| 7.52287 | 0.164427 | standard |
| 7.53091 | 0.363605 | standard |
| 7.53846 | 0.223992 | standard |
| 7.60957 | 0.156166 | standard |
| 7.61764 | 0.247265 | standard |
| 7.62573 | 0.109638 | standard |
| 7.80243 | 0.289951 | standard |
| 7.80584 | 0.300383 | standard |
| 7.81093 | 0.289152 | standard |
| 7.81398 | 0.2792 | standard |
| 3.94404 | 1.0 | standard |
| 7.52215 | 0.160137 | standard |
| 7.52336 | 0.164513 | standard |
| 7.53013 | 0.351274 | standard |
| 7.53097 | 0.356683 | standard |
| 7.53799 | 0.21765 | standard |
| 7.60997 | 0.154821 | standard |
| 7.6176 | 0.248591 | standard |
| 7.62525 | 0.110506 | standard |
| 7.80262 | 0.28695 | standard |
| 7.80604 | 0.295297 | standard |
| 7.81067 | 0.287918 | standard |
| 7.81377 | 0.279209 | standard |
| 3.94404 | 1.0 | standard |
| 7.52281 | 0.157779 | standard |
| 7.52413 | 0.162317 | standard |
| 7.53003 | 0.338977 | standard |
| 7.53108 | 0.344701 | standard |
| 7.53721 | 0.205468 | standard |
| 7.53801 | 0.202807 | standard |
| 7.61057 | 0.152374 | standard |
| 7.61758 | 0.249582 | standard |
| 7.62454 | 0.112295 | standard |
| 7.80301 | 0.279723 | standard |
| 7.80642 | 0.292839 | standard |
| 7.81032 | 0.289455 | standard |
| 7.81346 | 0.276325 | standard |
| 3.94404 | 1.0 | standard |
| 7.52387 | 0.150437 | standard |
| 7.52537 | 0.156309 | standard |
| 7.53001 | 0.319979 | standard |
| 7.53124 | 0.326749 | standard |
| 7.53599 | 0.190265 | standard |
| 7.53711 | 0.185868 | standard |
| 7.61156 | 0.148842 | standard |
| 7.6175 | 0.251736 | standard |
| 7.62335 | 0.115035 | standard |
| 7.80349 | 0.273696 | standard |
| 7.80696 | 0.293671 | standard |
| 7.80972 | 0.290666 | standard |
| 7.81288 | 0.27115 | standard |