Ethyl phenyl sulfone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02320 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethyl phenyl sulfone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 1.218 | -14.0 | -14.0 | 8.038 | 8.038 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 1.218 | -14.0 | 8.038 | 8.038 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 1.218 | 8.038 | 8.038 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 3.373 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 3.373 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.81 | 7.697 | 7.697 | 1.44 | 1.482 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.7 | 1.5 | 8.18 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.7 | 0.5 | 8.18 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.935 | 1.5 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.935 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.20412 | 0.508509 | standard |
| 1.2175 | 1.0 | standard |
| 1.23089 | 0.508553 | standard |
| 3.35339 | 0.173288 | standard |
| 3.36678 | 0.501983 | standard |
| 3.38016 | 0.501862 | standard |
| 3.39359 | 0.173658 | standard |
| 7.68606 | 0.229474 | standard |
| 7.6992 | 0.509407 | standard |
| 7.71234 | 0.326106 | standard |
| 7.79781 | 0.14153 | standard |
| 7.81054 | 0.218666 | standard |
| 7.82328 | 0.0915776 | standard |
| 7.92761 | 0.41675 | standard |
| 7.92923 | 0.437401 | standard |
| 7.94113 | 0.402638 | standard |
| 1.01043 | 0.283337 | standard |
| 1.20968 | 0.709253 | standard |
| 1.40696 | 0.422685 | standard |
| 3.08801 | 0.148686 | standard |
| 3.28141 | 0.359183 | standard |
| 3.48237 | 0.306656 | standard |
| 3.68105 | 0.0852231 | standard |
| 7.39121 | 0.0161231 | standard |
| 7.79624 | 1.0 | standard |
| 7.84429 | 0.908017 | standard |
| 8.05486 | 0.105313 | standard |
| 1.08022 | 0.432613 | standard |
| 1.21352 | 1.0 | standard |
| 1.34674 | 0.559999 | standard |
| 3.17944 | 0.19812 | standard |
| 3.31162 | 0.5043 | standard |
| 3.44515 | 0.450501 | standard |
| 3.57965 | 0.137728 | standard |
| 7.50944 | 0.0360411 | standard |
| 7.57421 | 0.0710241 | standard |
| 7.67258 | 0.236916 | standard |
| 7.77382 | 0.859822 | standard |
| 7.86905 | 0.655427 | standard |
| 7.92071 | 0.372698 | standard |
| 8.0043 | 0.19937 | standard |
| 8.03906 | 0.147334 | standard |
| 1.11504 | 0.453791 | standard |
| 1.21522 | 1.0 | standard |
| 1.31541 | 0.544727 | standard |
| 3.22657 | 0.1926 | standard |
| 3.32649 | 0.505938 | standard |
| 3.42662 | 0.465038 | standard |
| 3.52723 | 0.147273 | standard |
| 7.56141 | 0.0483524 | standard |
| 7.6025 | 0.0796271 | standard |
| 7.67253 | 0.266922 | standard |
| 7.76193 | 0.777662 | standard |
| 7.82958 | 0.303681 | standard |
| 7.88567 | 0.564209 | standard |
| 7.91572 | 0.401336 | standard |
| 7.98501 | 0.248441 | standard |
| 8.00666 | 0.184468 | standard |
| 1.1266 | 0.460469 | standard |
| 1.2157 | 1.0 | standard |
| 1.30484 | 0.541198 | standard |
| 3.24247 | 0.191048 | standard |
| 3.33141 | 0.507282 | standard |
| 3.42048 | 0.469727 | standard |
| 3.50987 | 0.150374 | standard |
| 7.57887 | 0.0541805 | standard |
| 7.61237 | 0.0823611 | standard |
| 7.67797 | 0.286616 | standard |
| 7.75979 | 0.755188 | standard |
| 7.82707 | 0.271856 | standard |
| 7.89012 | 0.567418 | standard |
| 7.91484 | 0.412374 | standard |
| 7.9787 | 0.266067 | standard |
| 1.13582 | 0.46524 | standard |
| 1.21606 | 1.00001 | standard |
| 1.29628 | 0.538155 | standard |
| 3.25526 | 0.189427 | standard |
| 3.33542 | 0.502177 | standard |
| 3.41565 | 0.473613 | standard |
| 3.49601 | 0.152658 | standard |
| 7.59268 | 0.0595692 | standard |
| 7.62063 | 0.0868888 | standard |
| 7.68159 | 0.302163 | standard |
| 7.75838 | 0.681936 | standard |
| 7.82542 | 0.250045 | standard |
| 7.89365 | 0.539145 | standard |
| 7.91442 | 0.410051 | standard |
| 7.97373 | 0.28038 | standard |
| 1.17702 | 0.497353 | standard |
| 1.21715 | 1.00006 | standard |
| 1.25733 | 0.518594 | standard |
| 3.31376 | 0.177559 | standard |
| 3.35387 | 0.505459 | standard |
| 3.39401 | 0.493537 | standard |
| 3.43422 | 0.168646 | standard |
| 7.65803 | 0.138076 | standard |
| 7.69405 | 0.416757 | standard |
| 7.73299 | 0.40761 | standard |
| 7.77903 | 0.206005 | standard |
| 7.8032 | 0.0898381 | standard |
| 7.81571 | 0.214584 | standard |
| 7.83079 | 0.0652468 | standard |
| 7.84652 | 0.053706 | standard |
| 7.85343 | 0.0654346 | standard |
| 7.91319 | 0.443013 | standard |
| 7.91809 | 0.44388 | standard |
| 7.95408 | 0.367452 | standard |
| 1.19062 | 0.504866 | standard |
| 1.21736 | 1.00021 | standard |
| 1.24417 | 0.51155 | standard |
| 3.33352 | 0.173322 | standard |
| 3.36028 | 0.499923 | standard |
| 3.38707 | 0.503394 | standard |
| 3.41381 | 0.173381 | standard |
| 7.67194 | 0.178765 | standard |
| 7.69723 | 0.470646 | standard |
| 7.72347 | 0.36617 | standard |
| 7.78751 | 0.171686 | standard |
| 7.81266 | 0.216128 | standard |
| 7.83797 | 0.0742411 | standard |
| 7.92348 | 0.447809 | standard |
| 7.94758 | 0.385777 | standard |
| 1.19738 | 0.507576 | standard |
| 1.21744 | 1.00022 | standard |
| 1.23753 | 0.509079 | standard |
| 3.34343 | 0.173708 | standard |
| 3.36354 | 0.501046 | standard |
| 3.38358 | 0.504778 | standard |
| 3.4037 | 0.173745 | standard |
| 7.67897 | 0.202691 | standard |
| 7.69835 | 0.491971 | standard |
| 7.71811 | 0.345813 | standard |
| 7.79244 | 0.156999 | standard |
| 7.81147 | 0.217981 | standard |
| 7.83051 | 0.0829838 | standard |
| 7.92636 | 0.44289 | standard |
| 7.94429 | 0.395677 | standard |
| 1.20144 | 0.509525 | standard |
| 1.21746 | 1.0006 | standard |
| 1.23356 | 0.509341 | standard |
| 3.34943 | 0.173676 | standard |
| 3.36549 | 0.502949 | standard |
| 3.38155 | 0.502949 | standard |
| 3.39761 | 0.173676 | standard |
| 7.68322 | 0.22022 | standard |
| 7.69889 | 0.504136 | standard |
| 7.71472 | 0.332627 | standard |
| 7.79565 | 0.14881 | standard |
| 7.81087 | 0.218226 | standard |
| 7.82615 | 0.0886624 | standard |
| 7.92616 | 0.419813 | standard |
| 7.92806 | 0.438657 | standard |
| 7.94238 | 0.401835 | standard |
| 1.20412 | 0.508561 | standard |
| 1.2175 | 1.0 | standard |
| 1.23089 | 0.506651 | standard |
| 3.35339 | 0.173294 | standard |
| 3.36678 | 0.502 | standard |
| 3.38016 | 0.501978 | standard |
| 3.39359 | 0.173665 | standard |
| 7.68606 | 0.229357 | standard |
| 7.6992 | 0.509149 | standard |
| 7.71234 | 0.325941 | standard |
| 7.79781 | 0.141459 | standard |
| 7.81054 | 0.218556 | standard |
| 7.82328 | 0.0915305 | standard |
| 7.92761 | 0.416542 | standard |
| 7.92923 | 0.437182 | standard |
| 7.94113 | 0.402435 | standard |
| 1.20603 | 0.508971 | standard |
| 1.2175 | 1.0 | standard |
| 1.22898 | 0.508682 | standard |
| 3.35622 | 0.173644 | standard |
| 3.3677 | 0.502566 | standard |
| 3.3792 | 0.501996 | standard |
| 3.39072 | 0.17359 | standard |
| 7.68805 | 0.238398 | standard |
| 7.69934 | 0.509524 | standard |
| 7.71068 | 0.318003 | standard |
| 7.79944 | 0.137648 | standard |
| 7.81034 | 0.222056 | standard |
| 7.82131 | 0.0950297 | standard |
| 7.92868 | 0.413951 | standard |
| 7.93003 | 0.436581 | standard |
| 7.94025 | 0.406194 | standard |
| 1.20682 | 0.508979 | standard |
| 1.2175 | 1.0 | standard |
| 1.22824 | 0.508843 | standard |
| 3.35741 | 0.173663 | standard |
| 3.3681 | 0.502541 | standard |
| 3.37881 | 0.502521 | standard |
| 3.38953 | 0.173612 | standard |
| 7.68884 | 0.239454 | standard |
| 7.6994 | 0.515696 | standard |
| 7.70998 | 0.319373 | standard |
| 7.80007 | 0.137452 | standard |
| 7.8103 | 0.220371 | standard |
| 7.82051 | 0.095623 | standard |
| 7.92912 | 0.415115 | standard |
| 7.93036 | 0.437654 | standard |
| 7.93986 | 0.407712 | standard |
| 1.20747 | 0.5077 | standard |
| 1.2175 | 1.0 | standard |
| 1.22754 | 0.508844 | standard |
| 3.3584 | 0.173617 | standard |
| 3.36843 | 0.502424 | standard |
| 3.37849 | 0.502677 | standard |
| 3.38854 | 0.173589 | standard |
| 7.68956 | 0.242097 | standard |
| 7.69948 | 0.512776 | standard |
| 7.70939 | 0.314557 | standard |
| 7.8006 | 0.135414 | standard |
| 7.81025 | 0.22305 | standard |
| 7.81982 | 0.0971638 | standard |
| 7.92938 | 0.411222 | standard |
| 7.93066 | 0.433623 | standard |
| 7.93955 | 0.407499 | standard |
| 7.94074 | 0.377575 | standard |
| 1.20861 | 0.509057 | standard |
| 1.2175 | 1.0 | standard |
| 1.22645 | 0.508889 | standard |
| 3.36004 | 0.173934 | standard |
| 3.36897 | 0.502855 | standard |
| 3.37791 | 0.502512 | standard |
| 3.38685 | 0.173602 | standard |
| 7.69071 | 0.246565 | standard |
| 7.6995 | 0.513936 | standard |
| 7.70836 | 0.310828 | standard |
| 7.80159 | 0.131917 | standard |
| 7.81012 | 0.223453 | standard |
| 7.81868 | 0.0995666 | standard |
| 7.93006 | 0.412169 | standard |
| 7.93112 | 0.434394 | standard |
| 7.93904 | 0.408764 | standard |
| 7.94017 | 0.378481 | standard |
| 1.20908 | 0.509387 | standard |
| 1.2175 | 1.0 | standard |
| 1.22601 | 0.508446 | standard |
| 3.36078 | 0.173562 | standard |
| 3.36919 | 0.50098 | standard |
| 3.37768 | 0.503092 | standard |
| 3.38611 | 0.173913 | standard |
| 7.69119 | 0.248243 | standard |
| 7.69956 | 0.513182 | standard |
| 7.70788 | 0.309886 | standard |
| 7.80199 | 0.131209 | standard |
| 7.81012 | 0.220342 | standard |
| 7.81819 | 0.100547 | standard |
| 7.93127 | 0.439489 | standard |
| 7.93885 | 0.410146 | standard |
| 1.2095 | 0.508599 | standard |
| 1.2175 | 1.0 | standard |
| 1.22556 | 0.50842 | standard |
| 3.36137 | 0.17342 | standard |
| 3.36942 | 0.502042 | standard |
| 3.37745 | 0.502032 | standard |
| 3.38551 | 0.173797 | standard |
| 7.69167 | 0.249981 | standard |
| 7.69958 | 0.516034 | standard |
| 7.70748 | 0.307507 | standard |
| 7.8024 | 0.130764 | standard |
| 7.81013 | 0.220904 | standard |
| 7.81774 | 0.100792 | standard |
| 7.93051 | 0.40841 | standard |
| 7.9315 | 0.432986 | standard |
| 7.93863 | 0.408688 | standard |
| 7.93965 | 0.381451 | standard |
| 1.21136 | 0.509592 | standard |
| 1.2175 | 1.0 | standard |
| 1.22373 | 0.507688 | standard |
| 3.36415 | 0.17313 | standard |
| 3.37035 | 0.503227 | standard |
| 3.37649 | 0.503227 | standard |
| 3.38269 | 0.17313 | standard |
| 7.69358 | 0.258284 | standard |
| 7.69963 | 0.51792 | standard |
| 7.70578 | 0.299909 | standard |
| 7.80408 | 0.128778 | standard |
| 7.81 | 0.223324 | standard |
| 7.81585 | 0.10405 | standard |
| 7.93157 | 0.405388 | standard |
| 7.93232 | 0.427568 | standard |
| 7.93783 | 0.419595 | standard |