N1,N1-diethyl-4-methylbenzene-1-sulfonamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02526 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3 | |
| Note 1 | 29,30?13,32 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1,N1-diethyl-4-methylbenzene-1-sulfonamide | 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 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.089 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.619 | 7.619 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 1.089 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.619 | 7.619 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 1.089 | 0 | 0 | 0 | 0 | 0 | 0 | 7.619 | 7.619 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 1.089 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 7.619 | 7.619 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 1.089 | -14.0 | 0 | 0 | 0 | 0 | 0 | 7.619 | 7.619 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 1.089 | 0 | 0 | 0 | 0 | 0 | 7.619 | 7.619 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 2.424 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.424 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.424 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.25 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.25 | 0 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.25 | -14.0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.25 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.455 | 1.5 | 8.416 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.455 | 0 | 8.416 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.74 | 1.5 |
| 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.74 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.07587 | 0.509352 | standard |
| 1.08856 | 1.0 | standard |
| 1.10125 | 0.510147 | standard |
| 2.42351 | 0.983717 | standard |
| 3.23065 | 0.175289 | standard |
| 3.24332 | 0.501836 | standard |
| 3.25601 | 0.502008 | standard |
| 3.26872 | 0.175202 | standard |
| 7.44776 | 0.266411 | standard |
| 7.46172 | 0.291403 | standard |
| 7.73301 | 0.29141 | standard |
| 7.74698 | 0.266404 | standard |
| 0.892407 | 0.367724 | standard |
| 1.08123 | 0.898994 | standard |
| 1.26882 | 0.530972 | standard |
| 2.42351 | 1.0 | standard |
| 2.97831 | 0.192 | standard |
| 3.16284 | 0.451123 | standard |
| 3.35288 | 0.392682 | standard |
| 3.54328 | 0.113629 | standard |
| 7.31355 | 0.1205 | standard |
| 7.52767 | 0.473042 | standard |
| 7.66706 | 0.47304 | standard |
| 7.88119 | 0.120486 | standard |
| 0.958559 | 0.426911 | standard |
| 1.08497 | 0.960503 | standard |
| 1.21136 | 0.532978 | standard |
| 2.42351 | 1.0 | standard |
| 3.06542 | 0.1915 | standard |
| 3.19111 | 0.481221 | standard |
| 3.31752 | 0.44124 | standard |
| 3.44482 | 0.137601 | standard |
| 7.36817 | 0.162283 | standard |
| 7.50922 | 0.411117 | standard |
| 7.68548 | 0.410984 | standard |
| 7.82657 | 0.162276 | standard |
| 0.991553 | 0.458906 | standard |
| 1.08651 | 0.982588 | standard |
| 1.18149 | 0.530975 | standard |
| 2.42351 | 1.0 | standard |
| 3.11027 | 0.188644 | standard |
| 3.20502 | 0.492847 | standard |
| 3.29999 | 0.466238 | standard |
| 3.39521 | 0.151177 | standard |
| 7.39301 | 0.188561 | standard |
| 7.49818 | 0.379572 | standard |
| 7.69656 | 0.379573 | standard |
| 7.80174 | 0.188441 | standard |
| 1.00249 | 0.468721 | standard |
| 1.08694 | 0.990027 | standard |
| 1.17143 | 0.527696 | standard |
| 2.42351 | 1.0 | standard |
| 3.12543 | 0.187339 | standard |
| 3.2097 | 0.494154 | standard |
| 3.29417 | 0.475644 | standard |
| 3.37874 | 0.155514 | standard |
| 7.40082 | 0.198188 | standard |
| 7.49421 | 0.368423 | standard |
| 7.70053 | 0.368422 | standard |
| 7.79392 | 0.198186 | standard |
| 1.01123 | 0.477258 | standard |
| 1.08725 | 0.992806 | standard |
| 1.16331 | 0.526591 | standard |
| 2.42351 | 1.0 | standard |
| 3.13756 | 0.186881 | standard |
| 3.21349 | 0.495915 | standard |
| 3.28955 | 0.481031 | standard |
| 3.36568 | 0.160773 | standard |
| 7.40689 | 0.206089 | standard |
| 7.49087 | 0.36018 | standard |
| 7.70387 | 0.360181 | standard |
| 7.78782 | 0.20618 | standard |
| 1.0502 | 0.505759 | standard |
| 1.08825 | 1.00001 | standard |
| 1.12633 | 0.510832 | standard |
| 2.42351 | 0.989029 | standard |
| 3.19304 | 0.175419 | standard |
| 3.23107 | 0.498567 | standard |
| 3.26914 | 0.501388 | standard |
| 3.30722 | 0.173542 | standard |
| 7.43248 | 0.241009 | standard |
| 7.47426 | 0.319398 | standard |
| 7.72049 | 0.319872 | standard |
| 7.76226 | 0.241002 | standard |
| 1.06309 | 0.50913 | standard |
| 1.08843 | 1.00012 | standard |
| 1.11384 | 0.510575 | standard |
| 2.42351 | 0.985742 | standard |
| 3.21177 | 0.175301 | standard |
| 3.23714 | 0.499353 | standard |
| 3.26252 | 0.502219 | standard |
| 3.2879 | 0.175244 | standard |
| 7.44028 | 0.253098 | standard |
| 7.46811 | 0.305934 | standard |
| 7.72662 | 0.305933 | standard |
| 7.75446 | 0.253098 | standard |
| 1.06951 | 0.509436 | standard |
| 1.08851 | 1.00038 | standard |
| 1.10757 | 0.510204 | standard |
| 2.42351 | 0.984 | standard |
| 3.22119 | 0.174912 | standard |
| 3.24023 | 0.501527 | standard |
| 3.25927 | 0.502495 | standard |
| 3.27828 | 0.175007 | standard |
| 7.44412 | 0.259462 | standard |
| 7.46496 | 0.299609 | standard |
| 7.72977 | 0.299609 | standard |
| 7.75062 | 0.259462 | standard |
| 1.0733 | 0.510861 | standard |
| 1.08851 | 1.0006 | standard |
| 1.1038 | 0.509939 | standard |
| 2.42351 | 0.985355 | standard |
| 3.22684 | 0.175022 | standard |
| 3.2421 | 0.502675 | standard |
| 3.25732 | 0.502883 | standard |
| 3.27253 | 0.175041 | standard |
| 7.44628 | 0.264344 | standard |
| 7.463 | 0.294775 | standard |
| 7.73174 | 0.294775 | standard |
| 7.74845 | 0.264344 | standard |
| 1.07587 | 0.509709 | standard |
| 1.08856 | 1.0 | standard |
| 1.10125 | 0.509785 | standard |
| 2.42351 | 0.983558 | standard |
| 3.23065 | 0.175871 | standard |
| 3.24332 | 0.501254 | standard |
| 3.25601 | 0.500989 | standard |
| 3.26872 | 0.17569 | standard |
| 7.44776 | 0.266371 | standard |
| 7.46172 | 0.291366 | standard |
| 7.73301 | 0.291366 | standard |
| 7.74698 | 0.266371 | standard |
| 1.07768 | 0.509739 | standard |
| 1.08856 | 1.0 | standard |
| 1.09944 | 0.510702 | standard |
| 2.42351 | 0.983402 | standard |
| 3.23333 | 0.174961 | standard |
| 3.24421 | 0.501865 | standard |
| 3.2551 | 0.502731 | standard |
| 3.26594 | 0.175005 | standard |
| 7.44884 | 0.269998 | standard |
| 7.46074 | 0.287782 | standard |
| 7.734 | 0.287785 | standard |
| 7.7459 | 0.270346 | standard |
| 1.07843 | 0.509843 | standard |
| 1.08856 | 1.0 | standard |
| 1.09875 | 0.510294 | standard |
| 2.42351 | 0.983552 | standard |
| 3.23442 | 0.17487 | standard |
| 3.24459 | 0.502585 | standard |
| 3.25472 | 0.502399 | standard |
| 3.26485 | 0.175041 | standard |
| 7.44923 | 0.272111 | standard |
| 7.46035 | 0.284863 | standard |
| 7.7344 | 0.286536 | standard |
| 7.7455 | 0.272089 | standard |
| 1.07907 | 0.509811 | standard |
| 1.08856 | 1.0 | standard |
| 1.0981 | 0.509982 | standard |
| 2.42351 | 0.983265 | standard |
| 3.23536 | 0.175142 | standard |
| 3.24489 | 0.502239 | standard |
| 3.25441 | 0.50197 | standard |
| 3.26391 | 0.175334 | standard |
| 7.44963 | 0.27385 | standard |
| 7.46005 | 0.284471 | standard |
| 7.73468 | 0.284474 | standard |
| 7.74511 | 0.274239 | standard |
| 1.08014 | 0.510284 | standard |
| 1.08856 | 1.0 | standard |
| 1.09706 | 0.510079 | standard |
| 2.42351 | 0.983232 | standard |
| 3.23695 | 0.175269 | standard |
| 3.2454 | 0.501569 | standard |
| 3.25386 | 0.501395 | standard |
| 3.26232 | 0.175143 | standard |
| 7.45022 | 0.275047 | standard |
| 7.45946 | 0.282348 | standard |
| 7.73528 | 0.282348 | standard |
| 7.74452 | 0.275047 | standard |
| 1.08056 | 0.509266 | standard |
| 1.08856 | 1.0 | standard |
| 1.09659 | 0.510379 | standard |
| 2.42351 | 0.983133 | standard |
| 3.23764 | 0.175064 | standard |
| 3.24564 | 0.501832 | standard |
| 3.25363 | 0.501403 | standard |
| 3.26168 | 0.174601 | standard |
| 7.45041 | 0.276096 | standard |
| 7.45927 | 0.281055 | standard |
| 7.73547 | 0.283085 | standard |
| 7.74433 | 0.274093 | standard |
| 1.08095 | 0.509451 | standard |
| 1.08856 | 1.0 | standard |
| 1.0962 | 0.510338 | standard |
| 2.42351 | 0.983011 | standard |
| 3.23824 | 0.175008 | standard |
| 3.24583 | 0.501568 | standard |
| 3.25343 | 0.501161 | standard |
| 3.26103 | 0.175257 | standard |
| 7.45071 | 0.276777 | standard |
| 7.45896 | 0.283363 | standard |
| 7.73567 | 0.281648 | standard |
| 7.74402 | 0.276694 | standard |
| 1.08271 | 0.510724 | standard |
| 1.08856 | 1.0 | standard |
| 1.09444 | 0.509701 | standard |
| 2.42351 | 0.983404 | standard |
| 3.24081 | 0.176197 | standard |
| 3.24668 | 0.499811 | standard |
| 3.25254 | 0.499261 | standard |
| 3.25841 | 0.175761 | standard |
| 7.4517 | 0.280076 | standard |
| 7.45808 | 0.278432 | standard |
| 7.73665 | 0.2785 | standard |
| 7.74304 | 0.280008 | standard |