N-Methylbenzothiazole-2-thione
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03479 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3 | |
| Note 1 | 17?18 | |
| Note 2 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-Methylbenzothiazole-2-thione | 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 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.909 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.909 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.909 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.577 | 6.962 | 8.028 | 1.271 |
| 16 | 0 | 0 | 0 | 0 | 7.453 | 1.271 | 8.028 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.709 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.545 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.90873 | 1.0 | standard |
| 7.43969 | 0.0503346 | standard |
| 7.44057 | 0.0508381 | standard |
| 7.45249 | 0.116953 | standard |
| 7.46438 | 0.0792467 | standard |
| 7.46532 | 0.0787808 | standard |
| 7.53958 | 0.141293 | standard |
| 7.55155 | 0.104151 | standard |
| 7.55288 | 0.105889 | standard |
| 7.56386 | 0.0676109 | standard |
| 7.57699 | 0.120468 | standard |
| 7.58871 | 0.0643737 | standard |
| 7.70221 | 0.131199 | standard |
| 7.70343 | 0.131709 | standard |
| 7.71551 | 0.108719 | standard |
| 7.71673 | 0.108151 | standard |
| 3.90873 | 1.0 | standard |
| 7.48851 | 0.266749 | standard |
| 7.54009 | 0.455163 | standard |
| 7.57024 | 0.428324 | standard |
| 7.61818 | 0.339835 | standard |
| 7.70077 | 0.146002 | standard |
| 3.90873 | 1.0 | standard |
| 7.28032 | 0.0111181 | standard |
| 7.31226 | 0.0141351 | standard |
| 7.48581 | 0.286456 | standard |
| 7.52372 | 0.317659 | standard |
| 7.57413 | 0.254562 | standard |
| 7.65378 | 0.198426 | standard |
| 7.69194 | 0.146356 | standard |
| 7.77942 | 0.0435092 | standard |
| 3.90873 | 1.0 | standard |
| 7.35015 | 0.0185801 | standard |
| 7.41472 | 0.0367311 | standard |
| 7.50996 | 0.335867 | standard |
| 7.57579 | 0.182662 | standard |
| 7.59171 | 0.15152 | standard |
| 7.66672 | 0.174214 | standard |
| 7.68835 | 0.15215 | standard |
| 7.78657 | 0.0370143 | standard |
| 3.90873 | 1.0 | standard |
| 7.3432 | 0.0154311 | standard |
| 7.36205 | 0.0190482 | standard |
| 7.41968 | 0.0411211 | standard |
| 7.45274 | 0.082774 | standard |
| 7.50777 | 0.341243 | standard |
| 7.57627 | 0.167072 | standard |
| 7.66569 | 0.170431 | standard |
| 7.68992 | 0.149326 | standard |
| 7.73092 | 0.0470892 | standard |
| 7.7578 | 0.0407271 | standard |
| 7.77566 | 0.0437361 | standard |
| 3.90873 | 1.0 | standard |
| 7.3557 | 0.0171421 | standard |
| 7.37048 | 0.0204073 | standard |
| 7.38486 | 0.0174421 | standard |
| 7.42518 | 0.045216 | standard |
| 7.45151 | 0.0839081 | standard |
| 7.50851 | 0.32306 | standard |
| 7.57696 | 0.16318 | standard |
| 7.63265 | 0.0741462 | standard |
| 7.67161 | 0.135945 | standard |
| 7.69032 | 0.152564 | standard |
| 7.72894 | 0.0447303 | standard |
| 7.75344 | 0.0441081 | standard |
| 7.76747 | 0.049715 | standard |
| 3.90873 | 1.0 | standard |
| 7.40843 | 0.031139 | standard |
| 7.41309 | 0.0327 | standard |
| 7.4522 | 0.0892368 | standard |
| 7.48031 | 0.109053 | standard |
| 7.48529 | 0.111075 | standard |
| 7.53223 | 0.218251 | standard |
| 7.57579 | 0.157481 | standard |
| 7.60911 | 0.0652948 | standard |
| 7.61589 | 0.0612817 | standard |
| 7.69448 | 0.152404 | standard |
| 7.72864 | 0.0786404 | standard |
| 7.73453 | 0.0788684 | standard |
| 3.90873 | 1.0 | standard |
| 7.42446 | 0.0388954 | standard |
| 7.42714 | 0.0397168 | standard |
| 7.45053 | 0.105474 | standard |
| 7.47335 | 0.0937889 | standard |
| 7.47606 | 0.093645 | standard |
| 7.53535 | 0.167823 | standard |
| 7.55094 | 0.0921181 | standard |
| 7.55761 | 0.115617 | standard |
| 7.56151 | 0.10231 | standard |
| 7.57689 | 0.122976 | standard |
| 7.59947 | 0.0644612 | standard |
| 7.60291 | 0.0611552 | standard |
| 7.69622 | 0.141551 | standard |
| 7.69847 | 0.142435 | standard |
| 7.72219 | 0.0947108 | standard |
| 7.72514 | 0.0940143 | standard |
| 3.90873 | 1.0 | standard |
| 7.43216 | 0.0439058 | standard |
| 7.434 | 0.0445592 | standard |
| 7.45158 | 0.1124 | standard |
| 7.46909 | 0.0858916 | standard |
| 7.47094 | 0.0853809 | standard |
| 7.5373 | 0.153755 | standard |
| 7.55719 | 0.158081 | standard |
| 7.57697 | 0.120245 | standard |
| 7.59429 | 0.064706 | standard |
| 7.59621 | 0.0622873 | standard |
| 7.69915 | 0.136887 | standard |
| 7.70084 | 0.137603 | standard |
| 7.7189 | 0.102722 | standard |
| 7.72074 | 0.102135 | standard |
| 3.90873 | 1.0 | standard |
| 7.4366 | 0.0473492 | standard |
| 7.43796 | 0.0479522 | standard |
| 7.45222 | 0.115369 | standard |
| 7.4663 | 0.0814603 | standard |
| 7.46768 | 0.0809326 | standard |
| 7.53866 | 0.146501 | standard |
| 7.55309 | 0.104375 | standard |
| 7.55467 | 0.107774 | standard |
| 7.56092 | 0.075468 | standard |
| 7.57696 | 0.119134 | standard |
| 7.59093 | 0.0643498 | standard |
| 7.59238 | 0.0620865 | standard |
| 7.70106 | 0.135315 | standard |
| 7.70228 | 0.135828 | standard |
| 7.71691 | 0.107024 | standard |
| 7.71828 | 0.106481 | standard |
| 3.90873 | 1.0 | standard |
| 7.43969 | 0.0503347 | standard |
| 7.44057 | 0.0508381 | standard |
| 7.45249 | 0.116954 | standard |
| 7.46438 | 0.0792467 | standard |
| 7.46532 | 0.0787818 | standard |
| 7.53958 | 0.141295 | standard |
| 7.55155 | 0.104152 | standard |
| 7.55288 | 0.105888 | standard |
| 7.56386 | 0.0676119 | standard |
| 7.57699 | 0.120469 | standard |
| 7.58871 | 0.0643747 | standard |
| 7.70221 | 0.1312 | standard |
| 7.70343 | 0.13171 | standard |
| 7.71551 | 0.10872 | standard |
| 7.71673 | 0.108152 | standard |
| 3.90873 | 1.0 | standard |
| 7.4415 | 0.0507387 | standard |
| 7.44259 | 0.051416 | standard |
| 7.45267 | 0.118783 | standard |
| 7.46274 | 0.0752309 | standard |
| 7.46383 | 0.0745979 | standard |
| 7.54023 | 0.139983 | standard |
| 7.5506 | 0.106098 | standard |
| 7.55167 | 0.107529 | standard |
| 7.56573 | 0.0651813 | standard |
| 7.57698 | 0.119953 | standard |
| 7.58707 | 0.0638627 | standard |
| 7.588 | 0.0620164 | standard |
| 7.70322 | 0.130794 | standard |
| 7.70417 | 0.131333 | standard |
| 7.71466 | 0.112711 | standard |
| 7.71547 | 0.112288 | standard |
| 3.90873 | 1.0 | standard |
| 7.44246 | 0.0524126 | standard |
| 7.44326 | 0.0529511 | standard |
| 7.45277 | 0.118629 | standard |
| 7.46227 | 0.07564 | standard |
| 7.46308 | 0.0751144 | standard |
| 7.54055 | 0.137949 | standard |
| 7.55026 | 0.107401 | standard |
| 7.55119 | 0.108787 | standard |
| 7.56655 | 0.0655608 | standard |
| 7.57697 | 0.120435 | standard |
| 7.58635 | 0.063433 | standard |
| 7.58736 | 0.0615222 | standard |
| 7.70357 | 0.129369 | standard |
| 7.70451 | 0.129952 | standard |
| 7.71419 | 0.111439 | standard |
| 7.71513 | 0.110819 | standard |
| 3.90873 | 1.0 | standard |
| 7.44312 | 0.0529377 | standard |
| 7.44388 | 0.053506 | standard |
| 7.45276 | 0.118784 | standard |
| 7.46159 | 0.0728783 | standard |
| 7.46262 | 0.0721692 | standard |
| 7.54081 | 0.136369 | standard |
| 7.54981 | 0.106828 | standard |
| 7.55084 | 0.108009 | standard |
| 7.56723 | 0.0650527 | standard |
| 7.57704 | 0.121086 | standard |
| 7.58588 | 0.0647779 | standard |
| 7.70392 | 0.130404 | standard |
| 7.7047 | 0.13081 | standard |
| 7.7139 | 0.113228 | standard |
| 7.71468 | 0.112775 | standard |
| 3.90873 | 1.0 | standard |
| 7.44416 | 0.0526839 | standard |
| 7.44505 | 0.0533858 | standard |
| 7.45285 | 0.118456 | standard |
| 7.46083 | 0.0739221 | standard |
| 7.46145 | 0.073424 | standard |
| 7.54129 | 0.133352 | standard |
| 7.54929 | 0.108316 | standard |
| 7.55017 | 0.109385 | standard |
| 7.56831 | 0.0648857 | standard |
| 7.57706 | 0.120374 | standard |
| 7.58482 | 0.0633103 | standard |
| 7.58568 | 0.0616859 | standard |
| 7.70441 | 0.12641 | standard |
| 7.70529 | 0.126929 | standard |
| 7.71338 | 0.115057 | standard |
| 7.714 | 0.114652 | standard |
| 3.90873 | 1.0 | standard |
| 7.44466 | 0.0534365 | standard |
| 7.44545 | 0.0540848 | standard |
| 7.45298 | 0.119544 | standard |
| 7.46037 | 0.0717269 | standard |
| 7.46116 | 0.0710816 | standard |
| 7.54134 | 0.137162 | standard |
| 7.54909 | 0.109379 | standard |
| 7.54987 | 0.110252 | standard |
| 7.56882 | 0.0652125 | standard |
| 7.57706 | 0.121174 | standard |
| 7.58442 | 0.063329 | standard |
| 7.58518 | 0.061943 | standard |
| 7.70481 | 0.131278 | standard |
| 7.7053 | 0.131575 | standard |
| 7.71311 | 0.112742 | standard |
| 7.71389 | 0.11222 | standard |
| 3.90873 | 1.0 | standard |
| 7.44516 | 0.0544082 | standard |
| 7.44584 | 0.0549956 | standard |
| 7.45296 | 0.11902 | standard |
| 7.46008 | 0.0718958 | standard |
| 7.46075 | 0.0713204 | standard |
| 7.54159 | 0.133776 | standard |
| 7.5489 | 0.111021 | standard |
| 7.54956 | 0.111788 | standard |
| 7.56916 | 0.0637252 | standard |
| 7.56975 | 0.0624956 | standard |
| 7.57704 | 0.120407 | standard |
| 7.58413 | 0.0637869 | standard |
| 7.58474 | 0.0625939 | standard |
| 7.70491 | 0.127827 | standard |
| 7.70558 | 0.128255 | standard |
| 7.71292 | 0.114261 | standard |
| 7.71359 | 0.11379 | standard |
| 3.90873 | 1.0 | standard |
| 7.44709 | 0.0563589 | standard |
| 7.44758 | 0.0569839 | standard |
| 7.45306 | 0.119922 | standard |
| 7.45853 | 0.069583 | standard |
| 7.45903 | 0.0689506 | standard |
| 7.54231 | 0.130521 | standard |
| 7.54807 | 0.116017 | standard |
| 7.54837 | 0.116271 | standard |
| 7.57101 | 0.0631579 | standard |
| 7.57152 | 0.0625059 | standard |
| 7.57704 | 0.120579 | standard |
| 7.5825 | 0.0636045 | standard |
| 7.58298 | 0.0627341 | standard |
| 7.70603 | 0.128749 | standard |
| 7.70629 | 0.129219 | standard |
| 7.71206 | 0.116366 | standard |
| 7.71257 | 0.11592 | standard |