4-(3,4-Difluorophenyl)-1,3-thiazol-2-amine
Simulation outputs:
|
Parameter | Value | |||||||||||
| Field strength | 600.01(MHz) | ||||||||||||
| RMSD of the fit | 0.03062 | ||||||||||||
| Temperature | 298 K | ||||||||||||
| pH | 7.4 | ||||||||||||
| InChI | InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13) | ||||||||||||
| Note 1 | 16?17 | ||||||||||||
| Note 2 | contaminants in aliphatic (.88,1.27,1.9,2.2,2.7,3.5, etc.) | ||||||||||||
| Note 3 | shape of 17 may be due to aromatic contaminant | ||||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(3,4-Difluorophenyl)-1,3-thiazol-2-amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | |
|---|---|---|---|---|
| 15 | 7.625 | 10.663 | 1.762 | 0 |
| 16 | 0 | 7.31 | 0 | 0 |
| 17 | 0 | 0 | 7.523 | 0 |
| 18 | 0 | 0 | 0 | 6.947 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.947 | 1.0 | standard |
| 7.28638 | 0.123333 | standard |
| 7.30111 | 0.241527 | standard |
| 7.30364 | 0.189257 | standard |
| 7.31847 | 0.253421 | standard |
| 7.33318 | 0.130847 | standard |
| 7.51088 | 0.167401 | standard |
| 7.51353 | 0.183821 | standard |
| 7.51766 | 0.190718 | standard |
| 7.52036 | 0.188764 | standard |
| 7.52539 | 0.184717 | standard |
| 7.52815 | 0.188824 | standard |
| 7.53221 | 0.184523 | standard |
| 7.53489 | 0.170762 | standard |
| 7.60863 | 0.162228 | standard |
| 7.61121 | 0.163203 | standard |
| 7.6213 | 0.178483 | standard |
| 7.62424 | 0.210738 | standard |
| 7.62601 | 0.209134 | standard |
| 7.62883 | 0.172521 | standard |
| 7.63908 | 0.155722 | standard |
| 7.64153 | 0.15199 | standard |
| -0.976051 | 0.00346913 | standard |
| 6.94675 | 1.0 | standard |
| 7.1606 | 0.158544 | standard |
| 7.37908 | 0.405726 | standard |
| 7.43964 | 0.432995 | standard |
| 7.61976 | 0.402635 | standard |
| 7.68897 | 0.307928 | standard |
| 7.88694 | 0.0837683 | standard |
| 7.917 | 0.0784331 | standard |
| 8.12668 | 0.00759112 | standard |
| -0.987755 | 0.00282213 | standard |
| 6.94701 | 1.0 | standard |
| 7.05326 | 0.0984721 | standard |
| 7.20494 | 0.167448 | standard |
| 7.2243 | 0.167534 | standard |
| 7.37599 | 0.294967 | standard |
| 7.42723 | 0.264971 | standard |
| 7.49168 | 0.371332 | standard |
| 7.51308 | 0.35512 | standard |
| 7.57319 | 0.238601 | standard |
| 7.61476 | 0.306093 | standard |
| 7.64002 | 0.300354 | standard |
| 7.78932 | 0.0934781 | standard |
| 7.81186 | 0.0877274 | standard |
| 7.88119 | 0.00157312 | standard |
| 7.94864 | 0.00673712 | standard |
| -0.904637 | 0.00304113 | standard |
| 6.947 | 1.0 | standard |
| 7.12163 | 0.0926098 | standard |
| 7.23352 | 0.182651 | standard |
| 7.25066 | 0.173345 | standard |
| 7.36153 | 0.259504 | standard |
| 7.45305 | 0.230667 | standard |
| 7.47851 | 0.297377 | standard |
| 7.51443 | 0.277273 | standard |
| 7.53764 | 0.289743 | standard |
| 7.561 | 0.229832 | standard |
| 7.61143 | 0.317495 | standard |
| 7.66546 | 0.132895 | standard |
| 7.74373 | 0.104734 | standard |
| 7.7616 | 0.0987852 | standard |
| 7.81106 | 0.00378312 | standard |
| 7.86046 | 0.00705312 | standard |
| -0.872798 | 0.00345913 | standard |
| 6.947 | 1.0 | standard |
| 7.14374 | 0.0961556 | standard |
| 7.24293 | 0.190504 | standard |
| 7.25862 | 0.176329 | standard |
| 7.35703 | 0.258075 | standard |
| 7.39972 | 0.0877063 | standard |
| 7.45649 | 0.298231 | standard |
| 7.48898 | 0.228551 | standard |
| 7.50444 | 0.230697 | standard |
| 7.54115 | 0.300611 | standard |
| 7.58519 | 0.226402 | standard |
| 7.60615 | 0.28315 | standard |
| 7.62903 | 0.204242 | standard |
| 7.6603 | 0.135191 | standard |
| 7.72919 | 0.110081 | standard |
| 7.74519 | 0.104156 | standard |
| 7.83199 | 0.00754312 | standard |
| -0.862086 | 0.00241412 | standard |
| 6.947 | 1.0 | standard |
| 7.16122 | 0.0977394 | standard |
| 7.25032 | 0.194538 | standard |
| 7.26485 | 0.176471 | standard |
| 7.35336 | 0.256329 | standard |
| 7.39117 | 0.076189 | standard |
| 7.44538 | 0.238772 | standard |
| 7.46453 | 0.196669 | standard |
| 7.49194 | 0.211723 | standard |
| 7.50643 | 0.222919 | standard |
| 7.53704 | 0.316585 | standard |
| 7.55218 | 0.315978 | standard |
| 7.57784 | 0.225708 | standard |
| 7.59522 | 0.236051 | standard |
| 7.60989 | 0.217639 | standard |
| 7.62851 | 0.197147 | standard |
| 7.65599 | 0.136559 | standard |
| 7.71771 | 0.113456 | standard |
| 7.73228 | 0.107528 | standard |
| 7.80878 | 0.00658713 | standard |
| 6.947 | 1.0 | standard |
| 7.23764 | 0.110628 | standard |
| 7.28194 | 0.219091 | standard |
| 7.28962 | 0.181199 | standard |
| 7.33393 | 0.252513 | standard |
| 7.35163 | 0.0493465 | standard |
| 7.37799 | 0.132548 | standard |
| 7.48688 | 0.161044 | standard |
| 7.49444 | 0.179337 | standard |
| 7.50732 | 0.189085 | standard |
| 7.51496 | 0.189284 | standard |
| 7.53038 | 0.178909 | standard |
| 7.53852 | 0.186926 | standard |
| 7.55095 | 0.193395 | standard |
| 7.55885 | 0.191133 | standard |
| 7.57783 | 0.178409 | standard |
| 7.58545 | 0.168998 | standard |
| 7.6159 | 0.176031 | standard |
| 7.62464 | 0.199733 | standard |
| 7.62942 | 0.194136 | standard |
| 7.63839 | 0.152893 | standard |
| 7.66899 | 0.135139 | standard |
| 7.67649 | 0.129902 | standard |
| 7.71009 | 0.00492913 | standard |
| 6.947 | 1.0 | standard |
| 7.26223 | 0.116661 | standard |
| 7.29172 | 0.229277 | standard |
| 7.29694 | 0.183778 | standard |
| 7.3265 | 0.252357 | standard |
| 7.35588 | 0.131368 | standard |
| 7.49891 | 0.164465 | standard |
| 7.50404 | 0.181598 | standard |
| 7.51251 | 0.189848 | standard |
| 7.51771 | 0.188959 | standard |
| 7.52793 | 0.18122 | standard |
| 7.53334 | 0.186443 | standard |
| 7.54155 | 0.183483 | standard |
| 7.54681 | 0.17224 | standard |
| 7.59312 | 0.164569 | standard |
| 7.59812 | 0.163331 | standard |
| 7.61844 | 0.177454 | standard |
| 7.6242 | 0.205653 | standard |
| 7.62752 | 0.201367 | standard |
| 7.63343 | 0.161461 | standard |
| 7.65378 | 0.14455 | standard |
| 7.65882 | 0.139867 | standard |
| 7.67935 | 0.00553213 | standard |
| 6.947 | 1.0 | standard |
| 7.27435 | 0.119918 | standard |
| 7.29646 | 0.234965 | standard |
| 7.30037 | 0.185706 | standard |
| 7.32256 | 0.252584 | standard |
| 7.3446 | 0.131067 | standard |
| 7.50489 | 0.16604 | standard |
| 7.50878 | 0.182752 | standard |
| 7.51508 | 0.190293 | standard |
| 7.51903 | 0.188935 | standard |
| 7.52666 | 0.182931 | standard |
| 7.53074 | 0.187572 | standard |
| 7.53688 | 0.183803 | standard |
| 7.54085 | 0.171355 | standard |
| 7.60084 | 0.163746 | standard |
| 7.60456 | 0.163681 | standard |
| 7.61984 | 0.178981 | standard |
| 7.62413 | 0.209679 | standard |
| 7.62658 | 0.205927 | standard |
| 7.63111 | 0.165386 | standard |
| 7.64627 | 0.148913 | standard |
| 7.65015 | 0.14453 | standard |
| 6.947 | 1.0 | standard |
| 7.28159 | 0.121949 | standard |
| 7.29927 | 0.238824 | standard |
| 7.30235 | 0.187686 | standard |
| 7.32012 | 0.25303 | standard |
| 7.33777 | 0.130925 | standard |
| 7.50848 | 0.166611 | standard |
| 7.51165 | 0.183265 | standard |
| 7.51662 | 0.190404 | standard |
| 7.51985 | 0.188659 | standard |
| 7.5259 | 0.183838 | standard |
| 7.52921 | 0.188194 | standard |
| 7.53407 | 0.184144 | standard |
| 7.5373 | 0.170711 | standard |
| 7.60554 | 0.163807 | standard |
| 7.6085 | 0.164307 | standard |
| 7.62075 | 0.179865 | standard |
| 7.62413 | 0.210309 | standard |
| 7.62627 | 0.207409 | standard |
| 7.62969 | 0.17007 | standard |
| 7.64196 | 0.153313 | standard |
| 7.64493 | 0.149351 | standard |
| 6.947 | 1.0 | standard |
| 7.28638 | 0.123332 | standard |
| 7.30111 | 0.241531 | standard |
| 7.30364 | 0.189268 | standard |
| 7.31847 | 0.253425 | standard |
| 7.33318 | 0.130848 | standard |
| 7.51088 | 0.167401 | standard |
| 7.51353 | 0.183822 | standard |
| 7.51766 | 0.190719 | standard |
| 7.52036 | 0.188766 | standard |
| 7.52539 | 0.184718 | standard |
| 7.52815 | 0.188824 | standard |
| 7.53221 | 0.184523 | standard |
| 7.53489 | 0.170763 | standard |
| 7.60863 | 0.162228 | standard |
| 7.61121 | 0.163204 | standard |
| 7.6213 | 0.178486 | standard |
| 7.62424 | 0.210747 | standard |
| 7.62601 | 0.209143 | standard |
| 7.62883 | 0.172524 | standard |
| 7.63908 | 0.155722 | standard |
| 7.64153 | 0.15199 | standard |
| 6.947 | 1.0 | standard |
| 7.28984 | 0.124342 | standard |
| 7.30248 | 0.244077 | standard |
| 7.30453 | 0.191935 | standard |
| 7.3173 | 0.254268 | standard |
| 7.32991 | 0.130805 | standard |
| 7.51257 | 0.167343 | standard |
| 7.51488 | 0.183951 | standard |
| 7.51838 | 0.190601 | standard |
| 7.52074 | 0.188441 | standard |
| 7.52502 | 0.184947 | standard |
| 7.52741 | 0.189044 | standard |
| 7.53086 | 0.184613 | standard |
| 7.53319 | 0.170222 | standard |
| 7.611 | 0.163761 | standard |
| 7.61311 | 0.164887 | standard |
| 7.62187 | 0.181115 | standard |
| 7.6243 | 0.214524 | standard |
| 7.6257 | 0.211702 | standard |
| 7.62832 | 0.171428 | standard |
| 7.63694 | 0.155216 | standard |
| 7.63919 | 0.151402 | standard |
| 6.947 | 1.0 | standard |
| 7.29117 | 0.124743 | standard |
| 7.30295 | 0.244407 | standard |
| 7.30492 | 0.19124 | standard |
| 7.31681 | 0.253959 | standard |
| 7.32859 | 0.130784 | standard |
| 7.51328 | 0.168199 | standard |
| 7.5154 | 0.184385 | standard |
| 7.5187 | 0.191033 | standard |
| 7.52086 | 0.188875 | standard |
| 7.52489 | 0.185618 | standard |
| 7.52709 | 0.189479 | standard |
| 7.53035 | 0.184932 | standard |
| 7.53249 | 0.170857 | standard |
| 7.61184 | 0.162232 | standard |
| 7.61389 | 0.163572 | standard |
| 7.62197 | 0.179102 | standard |
| 7.62432 | 0.212348 | standard |
| 7.62575 | 0.211439 | standard |
| 7.62797 | 0.175353 | standard |
| 7.6362 | 0.158351 | standard |
| 7.63812 | 0.154862 | standard |
| 6.947 | 1.0 | standard |
| 7.29239 | 0.125099 | standard |
| 7.30344 | 0.245165 | standard |
| 7.30525 | 0.191815 | standard |
| 7.31643 | 0.254125 | standard |
| 7.32746 | 0.13077 | standard |
| 7.51391 | 0.169783 | standard |
| 7.51583 | 0.18559 | standard |
| 7.51899 | 0.191018 | standard |
| 7.52095 | 0.189456 | standard |
| 7.5248 | 0.186985 | standard |
| 7.52678 | 0.191008 | standard |
| 7.52992 | 0.185014 | standard |
| 7.53185 | 0.172016 | standard |
| 7.61263 | 0.161094 | standard |
| 7.61462 | 0.162602 | standard |
| 7.62212 | 0.177596 | standard |
| 7.62443 | 0.214232 | standard |
| 7.62564 | 0.213374 | standard |
| 7.62781 | 0.174353 | standard |
| 7.63547 | 0.158312 | standard |
| 7.63733 | 0.154346 | standard |
| 6.947 | 1.0 | standard |
| 7.29439 | 0.125722 | standard |
| 7.30422 | 0.24653 | standard |
| 7.30576 | 0.192947 | standard |
| 7.31575 | 0.254489 | standard |
| 7.32556 | 0.130765 | standard |
| 7.51488 | 0.169346 | standard |
| 7.51665 | 0.185367 | standard |
| 7.51939 | 0.190112 | standard |
| 7.5212 | 0.188006 | standard |
| 7.52456 | 0.18713 | standard |
| 7.52637 | 0.190988 | standard |
| 7.52911 | 0.184568 | standard |
| 7.53088 | 0.170321 | standard |
| 7.61406 | 0.16509 | standard |
| 7.61563 | 0.166438 | standard |
| 7.62251 | 0.182531 | standard |
| 7.62432 | 0.214805 | standard |
| 7.6255 | 0.211244 | standard |
| 7.62749 | 0.174409 | standard |
| 7.63423 | 0.157322 | standard |
| 7.63594 | 0.154984 | standard |
| 6.947 | 1.0 | standard |
| 7.2952 | 0.125955 | standard |
| 7.3045 | 0.24632 | standard |
| 7.30606 | 0.191465 | standard |
| 7.31546 | 0.253924 | standard |
| 7.32475 | 0.130751 | standard |
| 7.51537 | 0.174581 | standard |
| 7.51691 | 0.188195 | standard |
| 7.51964 | 0.194137 | standard |
| 7.52122 | 0.19153 | standard |
| 7.52454 | 0.191536 | standard |
| 7.52612 | 0.19415 | standard |
| 7.52885 | 0.188218 | standard |
| 7.53039 | 0.174609 | standard |
| 7.61455 | 0.162886 | standard |
| 7.61618 | 0.165799 | standard |
| 7.62256 | 0.180758 | standard |
| 7.62445 | 0.219681 | standard |
| 7.6254 | 0.217125 | standard |
| 7.62732 | 0.177241 | standard |
| 7.6337 | 0.15916 | standard |
| 7.63534 | 0.156737 | standard |
| 6.947 | 1.0 | standard |
| 7.29596 | 0.126195 | standard |
| 7.3048 | 0.24762 | standard |
| 7.31516 | 0.25481 | standard |
| 7.324 | 0.130755 | standard |
| 7.51568 | 0.171554 | standard |
| 7.51727 | 0.186831 | standard |
| 7.51973 | 0.192499 | standard |
| 7.52137 | 0.189487 | standard |
| 7.52439 | 0.189492 | standard |
| 7.52602 | 0.19251 | standard |
| 7.52848 | 0.18685 | standard |
| 7.53008 | 0.171579 | standard |
| 7.61504 | 0.162981 | standard |
| 7.61659 | 0.165859 | standard |
| 7.62265 | 0.180281 | standard |
| 7.6244 | 0.215856 | standard |
| 7.62545 | 0.213147 | standard |
| 7.62724 | 0.176978 | standard |
| 7.6333 | 0.159543 | standard |
| 7.63484 | 0.157131 | standard |
| 6.947 | 1.0 | standard |
| 7.29916 | 0.127154 | standard |
| 7.30595 | 0.247151 | standard |
| 7.30717 | 0.188902 | standard |
| 7.31281 | 0.18889 | standard |
| 7.31401 | 0.252782 | standard |
| 7.32079 | 0.130673 | standard |
| 7.51733 | 0.170871 | standard |
| 7.51858 | 0.18656 | standard |
| 7.52045 | 0.192149 | standard |
| 7.52173 | 0.188982 | standard |
| 7.52403 | 0.188985 | standard |
| 7.52531 | 0.192154 | standard |
| 7.52718 | 0.186568 | standard |
| 7.52843 | 0.170882 | standard |
| 7.61739 | 0.166398 | standard |
| 7.61846 | 0.168994 | standard |
| 7.62326 | 0.18553 | standard |
| 7.62448 | 0.220475 | standard |
| 7.62525 | 0.216517 | standard |
| 7.62666 | 0.177676 | standard |
| 7.63131 | 0.160362 | standard |
| 7.63252 | 0.157761 | standard |