Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

4-(3,4-Difluorophenyl)-1,3-thiazol-2-amine

Simulation outputs:

InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13) 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
Spin Coupling constant
15 7.567
16 9.080
16 8.355
17 8.778
17 4.146

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
Show/Hide Spin System Matrix

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

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PPM Amplitude Peak Type
1.0 standard
0.123333 standard
0.241527 standard
0.189257 standard
0.253421 standard
0.130847 standard
0.167401 standard
0.183821 standard
0.190718 standard
0.188764 standard
0.184717 standard
0.188824 standard
0.184523 standard
0.170762 standard
0.162228 standard
0.163203 standard
0.178483 standard
0.210738 standard
0.209134 standard
0.172521 standard
0.155722 standard
0.15199 standard
0.00346913 standard
1.0 standard
0.158544 standard
0.405726 standard
0.432995 standard
0.402635 standard
0.307928 standard
0.0837683 standard
0.0784331 standard
0.00759112 standard
0.00282213 standard
1.0 standard
0.0984721 standard
0.167448 standard
0.167534 standard
0.294967 standard
0.264971 standard
0.371332 standard
0.35512 standard
0.238601 standard
0.306093 standard
0.300354 standard
0.0934781 standard
0.0877274 standard
0.00157312 standard
0.00673712 standard
0.00304113 standard
1.0 standard
0.0926098 standard
0.182651 standard
0.173345 standard
0.259504 standard
0.230667 standard
0.297377 standard
0.277273 standard
0.289743 standard
0.229832 standard
0.317495 standard
0.132895 standard
0.104734 standard
0.0987852 standard
0.00378312 standard
0.00705312 standard
0.00345913 standard
1.0 standard
0.0961556 standard
0.190504 standard
0.176329 standard
0.258075 standard
0.0877063 standard
0.298231 standard
0.228551 standard
0.230697 standard
0.300611 standard
0.226402 standard
0.28315 standard
0.204242 standard
0.135191 standard
0.110081 standard
0.104156 standard
0.00754312 standard
0.00241412 standard
1.0 standard
0.0977394 standard
0.194538 standard
0.176471 standard
0.256329 standard
0.076189 standard
0.238772 standard
0.196669 standard
0.211723 standard
0.222919 standard
0.316585 standard
0.315978 standard
0.225708 standard
0.236051 standard
0.217639 standard
0.197147 standard
0.136559 standard
0.113456 standard
0.107528 standard
0.00658713 standard
1.0 standard
0.110628 standard
0.219091 standard
0.181199 standard
0.252513 standard
0.0493465 standard
0.132548 standard
0.161044 standard
0.179337 standard
0.189085 standard
0.189284 standard
0.178909 standard
0.186926 standard
0.193395 standard
0.191133 standard
0.178409 standard
0.168998 standard
0.176031 standard
0.199733 standard
0.194136 standard
0.152893 standard
0.135139 standard
0.129902 standard
0.00492913 standard
1.0 standard
0.116661 standard
0.229277 standard
0.183778 standard
0.252357 standard
0.131368 standard
0.164465 standard
0.181598 standard
0.189848 standard
0.188959 standard
0.18122 standard
0.186443 standard
0.183483 standard
0.17224 standard
0.164569 standard
0.163331 standard
0.177454 standard
0.205653 standard
0.201367 standard
0.161461 standard
0.14455 standard
0.139867 standard
0.00553213 standard
1.0 standard
0.119918 standard
0.234965 standard
0.185706 standard
0.252584 standard
0.131067 standard
0.16604 standard
0.182752 standard
0.190293 standard
0.188935 standard
0.182931 standard
0.187572 standard
0.183803 standard
0.171355 standard
0.163746 standard
0.163681 standard
0.178981 standard
0.209679 standard
0.205927 standard
0.165386 standard
0.148913 standard
0.14453 standard
1.0 standard
0.121949 standard
0.238824 standard
0.187686 standard
0.25303 standard
0.130925 standard
0.166611 standard
0.183265 standard
0.190404 standard
0.188659 standard
0.183838 standard
0.188194 standard
0.184144 standard
0.170711 standard
0.163807 standard
0.164307 standard
0.179865 standard
0.210309 standard
0.207409 standard
0.17007 standard
0.153313 standard
0.149351 standard
1.0 standard
0.123332 standard
0.241531 standard
0.189268 standard
0.253425 standard
0.130848 standard
0.167401 standard
0.183822 standard
0.190719 standard
0.188766 standard
0.184718 standard
0.188824 standard
0.184523 standard
0.170763 standard
0.162228 standard
0.163204 standard
0.178486 standard
0.210747 standard
0.209143 standard
0.172524 standard
0.155722 standard
0.15199 standard
1.0 standard
0.124342 standard
0.244077 standard
0.191935 standard
0.254268 standard
0.130805 standard
0.167343 standard
0.183951 standard
0.190601 standard
0.188441 standard
0.184947 standard
0.189044 standard
0.184613 standard
0.170222 standard
0.163761 standard
0.164887 standard
0.181115 standard
0.214524 standard
0.211702 standard
0.171428 standard
0.155216 standard
0.151402 standard
1.0 standard
0.124743 standard
0.244407 standard
0.19124 standard
0.253959 standard
0.130784 standard
0.168199 standard
0.184385 standard
0.191033 standard
0.188875 standard
0.185618 standard
0.189479 standard
0.184932 standard
0.170857 standard
0.162232 standard
0.163572 standard
0.179102 standard
0.212348 standard
0.211439 standard
0.175353 standard
0.158351 standard
0.154862 standard
1.0 standard
0.125099 standard
0.245165 standard
0.191815 standard
0.254125 standard
0.13077 standard
0.169783 standard
0.18559 standard
0.191018 standard
0.189456 standard
0.186985 standard
0.191008 standard
0.185014 standard
0.172016 standard
0.161094 standard
0.162602 standard
0.177596 standard
0.214232 standard
0.213374 standard
0.174353 standard
0.158312 standard
0.154346 standard
1.0 standard
0.125722 standard
0.24653 standard
0.192947 standard
0.254489 standard
0.130765 standard
0.169346 standard
0.185367 standard
0.190112 standard
0.188006 standard
0.18713 standard
0.190988 standard
0.184568 standard
0.170321 standard
0.16509 standard
0.166438 standard
0.182531 standard
0.214805 standard
0.211244 standard
0.174409 standard
0.157322 standard
0.154984 standard
1.0 standard
0.125955 standard
0.24632 standard
0.191465 standard
0.253924 standard
0.130751 standard
0.174581 standard
0.188195 standard
0.194137 standard
0.19153 standard
0.191536 standard
0.19415 standard
0.188218 standard
0.174609 standard
0.162886 standard
0.165799 standard
0.180758 standard
0.219681 standard
0.217125 standard
0.177241 standard
0.15916 standard
0.156737 standard
1.0 standard
0.126195 standard
0.24762 standard
0.25481 standard
0.130755 standard
0.171554 standard
0.186831 standard
0.192499 standard
0.189487 standard
0.189492 standard
0.19251 standard
0.18685 standard
0.171579 standard
0.162981 standard
0.165859 standard
0.180281 standard
0.215856 standard
0.213147 standard
0.176978 standard
0.159543 standard
0.157131 standard
1.0 standard
0.127154 standard
0.247151 standard
0.188902 standard
0.18889 standard
0.252782 standard
0.130673 standard
0.170871 standard
0.18656 standard
0.192149 standard
0.188982 standard
0.188985 standard
0.192154 standard
0.186568 standard
0.170882 standard
0.166398 standard
0.168994 standard
0.18553 standard
0.220475 standard
0.216517 standard
0.177676 standard
0.160362 standard
0.157761 standard
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