N3-ethyl-2,5-dichlorothiophene-3-sulfonamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06684 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H7Cl2NO2S2/c1-2-9-13(10,11)4-3-5(7)12-6(4)8/h3,9H,2H2,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N3-ethyl-2,5-dichlorothiophene-3-sulfonamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 1.088 | -14.0 | -14.0 | 7.682 | 7.682 | 0 |
| 15 | 0 | 1.088 | -14.0 | 7.682 | 7.682 | 0 |
| 16 | 0 | 0 | 1.088 | 7.682 | 7.682 | 0 |
| 17 | 0 | 0 | 0 | 3.058 | -14.0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.058 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 7.245 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.07528 | 0.509901 | standard |
| 1.08807 | 1.0 | standard |
| 1.10085 | 0.509901 | standard |
| 3.03927 | 0.174124 | standard |
| 3.05206 | 0.502762 | standard |
| 3.06485 | 0.502743 | standard |
| 3.07768 | 0.174486 | standard |
| 7.24526 | 0.654422 | standard |
| 0.890074 | 0.396151 | standard |
| 1.08039 | 1.0 | standard |
| 1.26853 | 0.602964 | standard |
| 2.78648 | 0.213672 | standard |
| 2.97076 | 0.508727 | standard |
| 3.16284 | 0.432093 | standard |
| 3.35234 | 0.119768 | standard |
| 7.24526 | 0.75408 | standard |
| 0.956764 | 0.43115 | standard |
| 1.08411 | 1.0 | standard |
| 1.21134 | 0.56412 | standard |
| 2.87337 | 0.200544 | standard |
| 2.99958 | 0.505912 | standard |
| 3.12713 | 0.44999 | standard |
| 3.25565 | 0.13746 | standard |
| 7.24526 | 0.701013 | standard |
| 0.99008 | 0.452717 | standard |
| 1.08578 | 1.0 | standard |
| 1.18152 | 0.549849 | standard |
| 2.91826 | 0.19489 | standard |
| 3.01365 | 0.508277 | standard |
| 3.10936 | 0.464605 | standard |
| 3.20549 | 0.14684 | standard |
| 7.24526 | 0.680674 | standard |
| 1.00114 | 0.459133 | standard |
| 1.08625 | 1.00001 | standard |
| 1.17143 | 0.544259 | standard |
| 2.93342 | 0.192884 | standard |
| 3.01836 | 0.507538 | standard |
| 3.10346 | 0.468178 | standard |
| 3.18888 | 0.150341 | standard |
| 7.24526 | 0.675458 | standard |
| 1.00997 | 0.46534 | standard |
| 1.08661 | 1.00001 | standard |
| 1.1633 | 0.541421 | standard |
| 2.94561 | 0.19116 | standard |
| 3.02213 | 0.508227 | standard |
| 3.09885 | 0.473733 | standard |
| 3.17562 | 0.15268 | standard |
| 7.24526 | 0.671018 | standard |
| 1.04938 | 0.496377 | standard |
| 1.08771 | 1.00005 | standard |
| 1.12611 | 0.523547 | standard |
| 3.00136 | 0.183335 | standard |
| 3.03974 | 0.504129 | standard |
| 3.0781 | 0.495037 | standard |
| 3.11652 | 0.168664 | standard |
| 7.24526 | 0.659014 | standard |
| 1.06237 | 0.505926 | standard |
| 1.08792 | 1.00021 | standard |
| 1.11354 | 0.512867 | standard |
| 3.02029 | 0.174118 | standard |
| 3.04583 | 0.50019 | standard |
| 3.07146 | 0.503549 | standard |
| 3.09701 | 0.174155 | standard |
| 7.24526 | 0.655066 | standard |
| 1.06884 | 0.509529 | standard |
| 1.08798 | 1.00003 | standard |
| 1.1072 | 0.509402 | standard |
| 3.02971 | 0.174122 | standard |
| 3.04893 | 0.5 | standard |
| 3.06815 | 0.505012 | standard |
| 3.0873 | 0.174261 | standard |
| 7.24526 | 0.656713 | standard |
| 1.0727 | 0.510876 | standard |
| 1.08802 | 1.0006 | standard |
| 1.10341 | 0.50997 | standard |
| 3.03546 | 0.174861 | standard |
| 3.05078 | 0.50294 | standard |
| 3.06615 | 0.503039 | standard |
| 3.0815 | 0.174541 | standard |
| 7.24526 | 0.657301 | standard |
| 1.07528 | 0.509743 | standard |
| 1.08807 | 1.0 | standard |
| 1.10085 | 0.509743 | standard |
| 3.03927 | 0.174052 | standard |
| 3.05206 | 0.501714 | standard |
| 3.06485 | 0.502449 | standard |
| 3.07768 | 0.174425 | standard |
| 7.24526 | 0.655367 | standard |
| 1.07709 | 0.509815 | standard |
| 1.08807 | 1.0 | standard |
| 1.09904 | 0.509814 | standard |
| 3.042 | 0.174304 | standard |
| 3.05298 | 0.502952 | standard |
| 3.06392 | 0.502951 | standard |
| 3.07491 | 0.174305 | standard |
| 7.24526 | 0.655779 | standard |
| 1.07783 | 0.509932 | standard |
| 1.08807 | 1.0 | standard |
| 1.0983 | 0.509932 | standard |
| 3.04309 | 0.174356 | standard |
| 3.05331 | 0.502734 | standard |
| 3.06358 | 0.50252 | standard |
| 3.07382 | 0.174322 | standard |
| 7.24526 | 0.655184 | standard |
| 1.07848 | 0.509717 | standard |
| 1.08807 | 1.0 | standard |
| 1.09766 | 0.509717 | standard |
| 3.04403 | 0.174546 | standard |
| 3.05361 | 0.502706 | standard |
| 3.06323 | 0.502669 | standard |
| 3.07283 | 0.174253 | standard |
| 7.24526 | 0.65575 | standard |
| 1.07957 | 0.510554 | standard |
| 1.08807 | 1.0 | standard |
| 1.09662 | 0.510368 | standard |
| 3.04562 | 0.174812 | standard |
| 3.05416 | 0.503777 | standard |
| 3.06268 | 0.502594 | standard |
| 3.07124 | 0.17443 | standard |
| 7.24526 | 0.653121 | standard |
| 1.08001 | 0.509659 | standard |
| 1.08807 | 1.0 | standard |
| 1.09617 | 0.509587 | standard |
| 3.04631 | 0.174665 | standard |
| 3.05437 | 0.502725 | standard |
| 3.06247 | 0.503504 | standard |
| 3.07055 | 0.174255 | standard |
| 7.24526 | 0.6559 | standard |
| 1.08041 | 0.510089 | standard |
| 1.08807 | 1.0 | standard |
| 1.09577 | 0.509878 | standard |
| 3.0469 | 0.174756 | standard |
| 3.05457 | 0.502095 | standard |
| 3.06227 | 0.504015 | standard |
| 3.06995 | 0.174316 | standard |
| 7.24526 | 0.655434 | standard |
| 1.08222 | 0.510588 | standard |
| 1.08807 | 1.0 | standard |
| 1.09401 | 0.510043 | standard |
| 3.04958 | 0.174681 | standard |
| 3.05543 | 0.503315 | standard |
| 3.06138 | 0.503253 | standard |
| 3.06727 | 0.173825 | standard |
| 7.24526 | 0.655726 | standard |