1,3-Dihydrobenzo[c]isothiazol-3-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04574 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H | |
| Note 1 | 13?14 | |
| Note 2 | 11?12 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,3-Dihydrobenzo[c]isothiazol-3-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | |
|---|---|---|---|---|
| 11 | 7.117 | 9.573 | 8.053 | 0 |
| 12 | 0 | 7.604 | 0 | 8.053 |
| 13 | 0 | 0 | 7.74 | 0 |
| 14 | 0 | 0 | 0 | 7.404 |
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 |
|---|---|---|
| 7.10204 | 0.451399 | standard |
| 7.11573 | 0.61701 | standard |
| 7.11772 | 0.623609 | standard |
| 7.13139 | 0.501449 | standard |
| 7.39692 | 0.877967 | standard |
| 7.4103 | 1.0 | standard |
| 7.58944 | 0.523852 | standard |
| 7.60315 | 0.608924 | standard |
| 7.60514 | 0.62833 | standard |
| 7.61879 | 0.432159 | standard |
| 7.73355 | 0.958352 | standard |
| 7.74694 | 0.919114 | standard |
| 6.86007 | 0.0755961 | standard |
| 6.89002 | 0.0761751 | standard |
| 7.05137 | 0.234933 | standard |
| 7.12261 | 0.160718 | standard |
| 7.2857 | 0.478437 | standard |
| 7.46841 | 1.0 | standard |
| 7.66382 | 0.750152 | standard |
| 7.84191 | 0.289846 | standard |
| 6.95879 | 0.174502 | standard |
| 7.09756 | 0.452454 | standard |
| 7.23786 | 0.466049 | standard |
| 7.32559 | 0.328555 | standard |
| 7.44494 | 1.0 | standard |
| 7.4983 | 0.842334 | standard |
| 7.64357 | 0.575848 | standard |
| 7.68209 | 0.895263 | standard |
| 7.77488 | 0.259196 | standard |
| 7.81427 | 0.553455 | standard |
| 6.99959 | 0.230216 | standard |
| 7.10675 | 0.519945 | standard |
| 7.21168 | 0.486534 | standard |
| 7.34419 | 0.393319 | standard |
| 7.44053 | 1.0 | standard |
| 7.51713 | 0.707439 | standard |
| 7.62788 | 0.525239 | standard |
| 7.69488 | 0.871284 | standard |
| 7.72519 | 0.314881 | standard |
| 7.79415 | 0.624966 | standard |
| 7.01307 | 0.24879 | standard |
| 7.10958 | 0.524969 | standard |
| 7.20286 | 0.486558 | standard |
| 7.35106 | 0.427893 | standard |
| 7.43797 | 1.0 | standard |
| 7.52429 | 0.670852 | standard |
| 7.62381 | 0.523342 | standard |
| 7.69973 | 0.914847 | standard |
| 7.78779 | 0.645123 | standard |
| 7.02377 | 0.254103 | standard |
| 7.11196 | 0.506172 | standard |
| 7.19551 | 0.467339 | standard |
| 7.35671 | 0.44284 | standard |
| 7.43557 | 0.955344 | standard |
| 7.53049 | 0.618634 | standard |
| 7.62079 | 0.504196 | standard |
| 7.70282 | 1.0 | standard |
| 7.78279 | 0.633729 | standard |
| 7.07136 | 0.362835 | standard |
| 7.11275 | 0.5595 | standard |
| 7.1177 | 0.573843 | standard |
| 7.15885 | 0.495259 | standard |
| 7.38176 | 0.678159 | standard |
| 7.42189 | 1.00001 | standard |
| 7.56321 | 0.563659 | standard |
| 7.60524 | 0.532786 | standard |
| 7.60978 | 0.577392 | standard |
| 7.65071 | 0.324249 | standard |
| 7.72076 | 0.892965 | standard |
| 7.76094 | 0.786815 | standard |
| 7.08687 | 0.403645 | standard |
| 7.11434 | 0.586609 | standard |
| 7.11799 | 0.598124 | standard |
| 7.14537 | 0.4977 | standard |
| 7.38953 | 0.771655 | standard |
| 7.41635 | 1.0 | standard |
| 7.5759 | 0.542723 | standard |
| 7.60355 | 0.569232 | standard |
| 7.60715 | 0.603558 | standard |
| 7.63445 | 0.371394 | standard |
| 7.72711 | 0.922568 | standard |
| 7.75388 | 0.848374 | standard |
| 7.09445 | 0.426436 | standard |
| 7.11508 | 0.602601 | standard |
| 7.1179 | 0.611797 | standard |
| 7.13847 | 0.499167 | standard |
| 7.39325 | 0.822737 | standard |
| 7.41337 | 1.0 | standard |
| 7.5826 | 0.532987 | standard |
| 7.60331 | 0.593592 | standard |
| 7.60602 | 0.620037 | standard |
| 7.62652 | 0.40003 | standard |
| 7.73028 | 0.939409 | standard |
| 7.75041 | 0.882243 | standard |
| 7.09901 | 0.44149 | standard |
| 7.11552 | 0.614955 | standard |
| 7.11779 | 0.622263 | standard |
| 7.13421 | 0.5009 | standard |
| 7.39543 | 0.85638 | standard |
| 7.41154 | 1.00052 | standard |
| 7.58666 | 0.528015 | standard |
| 7.60327 | 0.609384 | standard |
| 7.60545 | 0.631214 | standard |
| 7.62186 | 0.41944 | standard |
| 7.73226 | 0.951775 | standard |
| 7.74833 | 0.90519 | standard |
| 7.10204 | 0.451398 | standard |
| 7.11573 | 0.617014 | standard |
| 7.11772 | 0.623613 | standard |
| 7.13139 | 0.501449 | standard |
| 7.39692 | 0.877965 | standard |
| 7.4103 | 1.0 | standard |
| 7.58944 | 0.523852 | standard |
| 7.60315 | 0.608927 | standard |
| 7.60514 | 0.628333 | standard |
| 7.61879 | 0.432158 | standard |
| 7.73355 | 0.958352 | standard |
| 7.74694 | 0.919113 | standard |
| 7.10422 | 0.467196 | standard |
| 7.11603 | 0.62745 | standard |
| 7.11759 | 0.642423 | standard |
| 7.12935 | 0.492828 | standard |
| 7.39791 | 0.894412 | standard |
| 7.40941 | 1.0 | standard |
| 7.59142 | 0.521254 | standard |
| 7.60321 | 0.619431 | standard |
| 7.60487 | 0.63601 | standard |
| 7.61661 | 0.441904 | standard |
| 7.73455 | 0.946917 | standard |
| 7.74605 | 0.94688 | standard |
| 7.10501 | 0.46952 | standard |
| 7.11611 | 0.630827 | standard |
| 7.11756 | 0.645435 | standard |
| 7.12851 | 0.494281 | standard |
| 7.3983 | 0.9011 | standard |
| 7.40901 | 1.0 | standard |
| 7.59221 | 0.520119 | standard |
| 7.60331 | 0.629139 | standard |
| 7.60477 | 0.644132 | standard |
| 7.61571 | 0.445985 | standard |
| 7.73484 | 0.95004 | standard |
| 7.74565 | 0.950009 | standard |
| 7.1058 | 0.471895 | standard |
| 7.11606 | 0.623414 | standard |
| 7.11754 | 0.636944 | standard |
| 7.12782 | 0.494881 | standard |
| 7.3987 | 0.906994 | standard |
| 7.40871 | 1.0 | standard |
| 7.59301 | 0.519458 | standard |
| 7.60328 | 0.62828 | standard |
| 7.60469 | 0.642629 | standard |
| 7.61502 | 0.449319 | standard |
| 7.73524 | 0.953273 | standard |
| 7.74525 | 0.953247 | standard |
| 7.10704 | 0.474556 | standard |
| 7.11624 | 0.632241 | standard |
| 7.11751 | 0.644777 | standard |
| 7.12663 | 0.496254 | standard |
| 7.3993 | 0.916869 | standard |
| 7.40822 | 1.0 | standard |
| 7.5941 | 0.517734 | standard |
| 7.60334 | 0.630961 | standard |
| 7.60461 | 0.643852 | standard |
| 7.61373 | 0.455484 | standard |
| 7.73574 | 0.9581 | standard |
| 7.74471 | 0.956173 | standard |
| 7.10759 | 0.47931 | standard |
| 7.11623 | 0.638405 | standard |
| 7.11741 | 0.650162 | standard |
| 7.12613 | 0.498724 | standard |
| 7.39949 | 0.924915 | standard |
| 7.40797 | 1.00196 | standard |
| 7.59464 | 0.518402 | standard |
| 7.60334 | 0.637293 | standard |
| 7.60452 | 0.64941 | standard |
| 7.61318 | 0.458939 | standard |
| 7.73603 | 0.964558 | standard |
| 7.74446 | 0.964542 | standard |
| 7.10809 | 0.487912 | standard |
| 7.11632 | 0.646312 | standard |
| 7.1174 | 0.646313 | standard |
| 7.12563 | 0.487913 | standard |
| 7.39969 | 0.924853 | standard |
| 7.40772 | 1.0 | standard |
| 7.59509 | 0.507336 | standard |
| 7.60333 | 0.626233 | standard |
| 7.60449 | 0.648385 | standard |
| 7.61274 | 0.469348 | standard |
| 7.73623 | 0.962471 | standard |
| 7.74426 | 0.962458 | standard |
| 7.11007 | 0.491778 | standard |
| 7.11645 | 0.642066 | standard |
| 7.11737 | 0.642136 | standard |
| 7.12365 | 0.492143 | standard |
| 7.40068 | 0.941693 | standard |
| 7.40683 | 1.0 | standard |
| 7.59707 | 0.50717 | standard |
| 7.60337 | 0.632282 | standard |
| 7.60428 | 0.651002 | standard |
| 7.61066 | 0.477428 | standard |
| 7.73712 | 0.970873 | standard |
| 7.74327 | 0.970866 | standard |