Phenyl sulfone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02612 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phenyl sulfone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 7.721 | 0 | 7.336 | 7.336 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.721 | 0 | 0 | 7.336 | 7.336 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.631 | 1.5 | 0 | 0 | 8.51 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.631 | 0 | 0 | 0 | 8.51 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.631 | 1.5 | 0 | 0 | 8.51 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.631 | 0 | 0 | 0 | 8.51 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.99 | 1.5 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.99 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.99 | 1.5 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.99 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.61753 | 0.419934 | standard |
| 7.63007 | 0.816551 | standard |
| 7.64366 | 0.576782 | standard |
| 7.70943 | 0.390018 | standard |
| 7.72153 | 0.5181 | standard |
| 7.73371 | 0.233531 | standard |
| 7.98372 | 1.0001 | standard |
| 7.99766 | 0.954493 | standard |
| 7.3435 | 0.0291671 | standard |
| 7.55437 | 0.233037 | standard |
| 7.71289 | 1.0 | standard |
| 7.78592 | 0.451121 | standard |
| 7.90711 | 0.577337 | standard |
| 8.10287 | 0.189104 | standard |
| 7.44546 | 0.0508691 | standard |
| 7.58868 | 0.335689 | standard |
| 7.6965 | 1.0 | standard |
| 7.93056 | 0.558243 | standard |
| 8.02228 | 0.211725 | standard |
| 8.06276 | 0.303491 | standard |
| 7.49714 | 0.0665953 | standard |
| 7.53827 | 0.107739 | standard |
| 7.60378 | 0.367218 | standard |
| 7.68638 | 1.0 | standard |
| 7.8283 | 0.0740661 | standard |
| 7.86413 | 0.0650521 | standard |
| 7.94357 | 0.554806 | standard |
| 8.04479 | 0.36695 | standard |
| 7.51423 | 0.073759 | standard |
| 7.54768 | 0.110966 | standard |
| 7.60832 | 0.373514 | standard |
| 7.68413 | 1.0 | standard |
| 7.8185 | 0.0627592 | standard |
| 7.87301 | 0.050736 | standard |
| 7.94831 | 0.557435 | standard |
| 8.03876 | 0.390876 | standard |
| 7.52785 | 0.081852 | standard |
| 7.55538 | 0.116647 | standard |
| 7.61168 | 0.386241 | standard |
| 7.68264 | 1.0 | standard |
| 7.73725 | 0.187999 | standard |
| 7.80823 | 0.060579 | standard |
| 7.8795 | 0.0418314 | standard |
| 7.95231 | 0.574113 | standard |
| 8.03377 | 0.420134 | standard |
| 7.59068 | 0.239133 | standard |
| 7.62374 | 0.696149 | standard |
| 7.66382 | 0.752965 | standard |
| 7.69301 | 0.575859 | standard |
| 7.72699 | 0.314295 | standard |
| 7.76306 | 0.137343 | standard |
| 7.9718 | 1.0 | standard |
| 8.01211 | 0.818253 | standard |
| 7.60338 | 0.305494 | standard |
| 7.62766 | 0.759625 | standard |
| 7.65462 | 0.649039 | standard |
| 7.70011 | 0.479096 | standard |
| 7.72373 | 0.391665 | standard |
| 7.74798 | 0.177469 | standard |
| 7.97743 | 1.00003 | standard |
| 8.00493 | 0.863548 | standard |
| 7.61044 | 0.349211 | standard |
| 7.62903 | 0.779542 | standard |
| 7.64933 | 0.61014 | standard |
| 7.7045 | 0.429183 | standard |
| 7.72246 | 0.446797 | standard |
| 7.74074 | 0.201675 | standard |
| 7.98048 | 1.00019 | standard |
| 8.00127 | 0.892206 | standard |
| 7.61468 | 0.384486 | standard |
| 7.62973 | 0.792707 | standard |
| 7.64595 | 0.59017 | standard |
| 7.70737 | 0.403051 | standard |
| 7.7219 | 0.485247 | standard |
| 7.73651 | 0.218288 | standard |
| 7.98236 | 1.00037 | standard |
| 7.99913 | 0.913787 | standard |
| 7.61753 | 0.420096 | standard |
| 7.63007 | 0.815946 | standard |
| 7.64366 | 0.576939 | standard |
| 7.70943 | 0.389917 | standard |
| 7.72153 | 0.518209 | standard |
| 7.73371 | 0.233599 | standard |
| 7.98372 | 1.0001 | standard |
| 7.99766 | 0.954574 | standard |
| 7.6195 | 0.432047 | standard |
| 7.63027 | 0.812498 | standard |
| 7.64193 | 0.566714 | standard |
| 7.71092 | 0.377354 | standard |
| 7.72134 | 0.537713 | standard |
| 7.73178 | 0.242526 | standard |
| 7.98465 | 1.00054 | standard |
| 7.99663 | 0.968767 | standard |
| 7.62031 | 0.437611 | standard |
| 7.63041 | 0.826712 | standard |
| 7.64124 | 0.568099 | standard |
| 7.71151 | 0.371701 | standard |
| 7.72125 | 0.542799 | standard |
| 7.73099 | 0.24612 | standard |
| 7.98504 | 1.00104 | standard |
| 7.99623 | 0.969489 | standard |
| 7.62098 | 0.446089 | standard |
| 7.63049 | 0.820751 | standard |
| 7.64065 | 0.562405 | standard |
| 7.71206 | 0.367806 | standard |
| 7.7212 | 0.548311 | standard |
| 7.73034 | 0.249978 | standard |
| 7.98534 | 1.001 | standard |
| 7.99586 | 0.973371 | standard |
| 7.62211 | 0.457686 | standard |
| 7.63056 | 0.829262 | standard |
| 7.63962 | 0.55744 | standard |
| 7.713 | 0.362278 | standard |
| 7.72111 | 0.559588 | standard |
| 7.72925 | 0.256801 | standard |
| 7.98592 | 1.00121 | standard |
| 7.99526 | 0.990289 | standard |
| 7.6226 | 0.459379 | standard |
| 7.63061 | 0.837606 | standard |
| 7.63921 | 0.55218 | standard |
| 7.71335 | 0.358585 | standard |
| 7.72106 | 0.565503 | standard |
| 7.72878 | 0.259105 | standard |
| 7.98617 | 1.00006 | standard |
| 7.99502 | 0.988998 | standard |
| 7.62307 | 0.466233 | standard |
| 7.63067 | 0.82589 | standard |
| 7.63881 | 0.551224 | standard |
| 7.71372 | 0.3568 | standard |
| 7.72105 | 0.568197 | standard |
| 7.72836 | 0.261357 | standard |
| 7.9864 | 1.00046 | standard |
| 7.99478 | 0.994544 | standard |
| 7.62497 | 0.479904 | standard |
| 7.63079 | 0.831036 | standard |
| 7.63708 | 0.545283 | standard |
| 7.7153 | 0.345895 | standard |
| 7.72092 | 0.586464 | standard |
| 7.7265 | 0.273338 | standard |
| 7.9873 | 0.999698 | standard |
| 7.99379 | 1.0012 | standard |