4-Phenoxybenzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02571 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15) | |
| Note 1 | 22,23?24,25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Phenoxybenzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | |
|---|---|---|---|---|---|---|---|---|---|
| 17 | 7.259 | 7.92 | 7.92 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 7.464 | 1.5 | 8.688 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.464 | 0 | 8.688 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.142 | 1.5 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 7.142 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.869 | 1.5 | 8.98 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 7.869 | 0 | 8.98 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.064 | 1.5 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.064 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.05607 | 0.961128 | standard |
| 7.07094 | 0.958928 | standard |
| 7.13452 | 0.919616 | standard |
| 7.14884 | 1.00003 | standard |
| 7.24514 | 0.259965 | standard |
| 7.25833 | 0.554925 | standard |
| 7.27146 | 0.331891 | standard |
| 7.45074 | 0.54116 | standard |
| 7.4645 | 0.873481 | standard |
| 7.47828 | 0.437864 | standard |
| 7.86166 | 0.961815 | standard |
| 7.87652 | 0.961306 | standard |
| 6.9377 | 0.465616 | standard |
| 7.16398 | 1.0 | standard |
| 7.22242 | 0.963023 | standard |
| 7.34553 | 0.934687 | standard |
| 7.54083 | 0.15035 | standard |
| 7.57852 | 0.144758 | standard |
| 7.77204 | 0.69992 | standard |
| 7.9962 | 0.398309 | standard |
| 6.98256 | 0.603774 | standard |
| 7.05264 | 0.38151 | standard |
| 7.13126 | 1.0 | standard |
| 7.20029 | 0.889579 | standard |
| 7.36708 | 0.803179 | standard |
| 7.43549 | 0.26818 | standard |
| 7.50035 | 0.29634 | standard |
| 7.60892 | 0.10413 | standard |
| 7.64506 | 0.087847 | standard |
| 7.80142 | 0.803837 | standard |
| 7.95031 | 0.566695 | standard |
| 7.00398 | 0.686599 | standard |
| 7.11505 | 1.0 | standard |
| 7.18573 | 0.916398 | standard |
| 7.24089 | 0.327868 | standard |
| 7.32802 | 0.485514 | standard |
| 7.38718 | 0.682788 | standard |
| 7.45676 | 0.257652 | standard |
| 7.48756 | 0.422478 | standard |
| 7.57341 | 0.135517 | standard |
| 7.8171 | 0.856702 | standard |
| 7.92869 | 0.66257 | standard |
| 7.01098 | 0.649918 | standard |
| 7.10871 | 1.0 | standard |
| 7.18063 | 0.862997 | standard |
| 7.24425 | 0.283996 | standard |
| 7.32341 | 0.421243 | standard |
| 7.39314 | 0.60905 | standard |
| 7.48367 | 0.431781 | standard |
| 7.56196 | 0.139257 | standard |
| 7.82252 | 0.79289 | standard |
| 7.92166 | 0.631523 | standard |
| 7.01647 | 0.574529 | standard |
| 7.10426 | 1.00001 | standard |
| 7.17672 | 0.792897 | standard |
| 7.24669 | 0.242992 | standard |
| 7.31919 | 0.350617 | standard |
| 7.39809 | 0.509953 | standard |
| 7.4806 | 0.405239 | standard |
| 7.55298 | 0.132432 | standard |
| 7.8269 | 0.689581 | standard |
| 7.91615 | 0.56099 | standard |
| 7.0406 | 0.862653 | standard |
| 7.08522 | 0.980702 | standard |
| 7.11899 | 0.799019 | standard |
| 7.16162 | 1.00001 | standard |
| 7.21596 | 0.205019 | standard |
| 7.25524 | 0.425387 | standard |
| 7.29402 | 0.388475 | standard |
| 7.42666 | 0.597873 | standard |
| 7.46818 | 0.757778 | standard |
| 7.50829 | 0.306769 | standard |
| 7.84738 | 0.954448 | standard |
| 7.89199 | 0.856432 | standard |
| 7.04839 | 0.912676 | standard |
| 7.07812 | 0.951184 | standard |
| 7.12687 | 0.843866 | standard |
| 7.15545 | 1.00011 | standard |
| 7.23082 | 0.225508 | standard |
| 7.25708 | 0.489821 | standard |
| 7.28326 | 0.361524 | standard |
| 7.43825 | 0.570367 | standard |
| 7.46578 | 0.815781 | standard |
| 7.49304 | 0.365986 | standard |
| 7.85447 | 0.943424 | standard |
| 7.8842 | 0.907459 | standard |
| 7.05223 | 0.936524 | standard |
| 7.07447 | 0.947626 | standard |
| 7.13074 | 0.879789 | standard |
| 7.15218 | 1.00021 | standard |
| 7.23805 | 0.240657 | standard |
| 7.25777 | 0.51999 | standard |
| 7.27748 | 0.345167 | standard |
| 7.44439 | 0.550543 | standard |
| 7.46503 | 0.84019 | standard |
| 7.48559 | 0.399502 | standard |
| 7.85801 | 0.941213 | standard |
| 7.88036 | 0.934516 | standard |
| 7.05449 | 0.948606 | standard |
| 7.07231 | 0.957409 | standard |
| 7.13299 | 0.900939 | standard |
| 7.1502 | 1.0002 | standard |
| 7.24232 | 0.251993 | standard |
| 7.25815 | 0.541329 | standard |
| 7.27391 | 0.337496 | standard |
| 7.44819 | 0.548338 | standard |
| 7.46469 | 0.862877 | standard |
| 7.48119 | 0.421201 | standard |
| 7.86017 | 0.95278 | standard |
| 7.87799 | 0.950023 | standard |
| 7.05607 | 0.961127 | standard |
| 7.07094 | 0.958927 | standard |
| 7.13452 | 0.919614 | standard |
| 7.14884 | 1.00003 | standard |
| 7.24514 | 0.259964 | standard |
| 7.25833 | 0.554924 | standard |
| 7.27146 | 0.33189 | standard |
| 7.45074 | 0.541161 | standard |
| 7.4645 | 0.873484 | standard |
| 7.47828 | 0.437863 | standard |
| 7.86166 | 0.961814 | standard |
| 7.87652 | 0.961305 | standard |
| 7.05715 | 0.984078 | standard |
| 7.06985 | 0.98479 | standard |
| 7.13556 | 0.963475 | standard |
| 7.14787 | 1.00013 | standard |
| 7.24715 | 0.270448 | standard |
| 7.25844 | 0.571803 | standard |
| 7.26975 | 0.333538 | standard |
| 7.45258 | 0.536534 | standard |
| 7.46445 | 0.895067 | standard |
| 7.47621 | 0.461484 | standard |
| 7.86274 | 0.983807 | standard |
| 7.87544 | 0.983365 | standard |
| 7.05754 | 0.984041 | standard |
| 7.06946 | 0.984681 | standard |
| 7.13599 | 0.965275 | standard |
| 7.1475 | 1.00066 | standard |
| 7.24794 | 0.27251 | standard |
| 7.25846 | 0.574748 | standard |
| 7.26898 | 0.331171 | standard |
| 7.45335 | 0.53613 | standard |
| 7.46437 | 0.89403 | standard |
| 7.47539 | 0.46581 | standard |
| 7.86313 | 0.983836 | standard |
| 7.87505 | 0.983414 | standard |
| 7.05793 | 0.985121 | standard |
| 7.06906 | 0.985303 | standard |
| 7.13638 | 0.967481 | standard |
| 7.14712 | 1.00091 | standard |
| 7.24863 | 0.274681 | standard |
| 7.25848 | 0.577147 | standard |
| 7.26836 | 0.330074 | standard |
| 7.45399 | 0.534781 | standard |
| 7.46438 | 0.89446 | standard |
| 7.47466 | 0.469512 | standard |
| 7.86353 | 0.984568 | standard |
| 7.87465 | 0.984566 | standard |
| 7.05853 | 0.985271 | standard |
| 7.06847 | 0.985398 | standard |
| 7.13699 | 0.972642 | standard |
| 7.14652 | 1.00112 | standard |
| 7.24972 | 0.276666 | standard |
| 7.25855 | 0.577389 | standard |
| 7.26737 | 0.325872 | standard |
| 7.45508 | 0.529759 | standard |
| 7.46433 | 0.89274 | standard |
| 7.47344 | 0.47462 | standard |
| 7.86412 | 0.983079 | standard |
| 7.87407 | 0.978428 | standard |
| 7.05882 | 0.995199 | standard |
| 7.06817 | 0.995307 | standard |
| 7.13723 | 0.98656 | standard |
| 7.14633 | 1.00084 | standard |
| 7.25022 | 0.284667 | standard |
| 7.25857 | 0.58261 | standard |
| 7.26688 | 0.326934 | standard |
| 7.45557 | 0.533313 | standard |
| 7.4643 | 0.895267 | standard |
| 7.47294 | 0.489379 | standard |
| 7.86442 | 0.994812 | standard |
| 7.87376 | 0.99673 | standard |
| 7.05902 | 0.99554 | standard |
| 7.06798 | 0.995635 | standard |
| 7.13748 | 0.992749 | standard |
| 7.14605 | 1.00026 | standard |
| 7.25069 | 0.290272 | standard |
| 7.25858 | 0.588946 | standard |
| 7.26648 | 0.322532 | standard |
| 7.456 | 0.526831 | standard |
| 7.46426 | 0.908262 | standard |
| 7.47255 | 0.492308 | standard |
| 7.86461 | 0.993344 | standard |
| 7.87346 | 1.00112 | standard |
| 7.0601 | 0.990991 | standard |
| 7.06689 | 1.0013 | standard |
| 7.13848 | 0.989824 | standard |
| 7.14514 | 0.994932 | standard |
| 7.2526 | 0.293138 | standard |
| 7.25865 | 0.590203 | standard |
| 7.26469 | 0.314688 | standard |
| 7.45788 | 0.518764 | standard |
| 7.46423 | 0.918148 | standard |
| 7.47054 | 0.497247 | standard |
| 7.86559 | 0.993126 | standard |
| 7.87249 | 0.993126 | standard |