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)

2-(4-Chloro-2-methylphenoxy)pyridin-3-amine

Simulation outputs:

InChI=1S/C12H11ClN2O/c1-8-7-9(13)4-5-11(8)16-12-10(14)3-2-6-15-12/h2-7H,14H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03428
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H11ClN2O/c1-8-7-9(13)4-5-11(8)16-12-10(14)3-2-6-15-12/h2-7H,14H2,1H3
Note 1 22?23
Note 2 21?24

Sample description:

Compound Type Concentration
2-(4-Chloro-2-methylphenoxy)pyridin-3-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

17 18 19 20 21 22 23 24 25
17 2.101 -14.0 -14.0 0 0 0 0 0 0
18 0 2.101 -14.0 0 0 0 0 0 0
19 0 0 2.101 0 0 0 0 0 0
20 0 0 0 7.002 5.287 0 0 8.559 0
21 0 0 0 0 7.414 0 0 1.835 0
22 0 0 0 0 0 7.332 8.896 0 1.485
23 0 0 0 0 0 0 7.029 0 0
24 0 0 0 0 0 0 0 7.291 0
25 0 0 0 0 0 0 0 0 7.394

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.0827155 standard
0.0933872 standard
0.0986965 standard
0.101817 standard
0.166191 standard
0.177732 standard
0.108936 standard
0.113252 standard
0.101845 standard
0.103761 standard
0.118277 standard
0.122236 standard
0.107344 standard
0.111149 standard
0.229693 standard
0.222306 standard
0.116211 standard
0.115884 standard
0.11336 standard
0.105768 standard
1.0 standard
0.0416772 standard
0.0966343 standard
0.137349 standard
0.430744 standard
0.193605 standard
0.422869 standard
0.397365 standard
0.239387 standard
1.0 standard
0.0523774 standard
0.130477 standard
0.125458 standard
0.373477 standard
0.303703 standard
0.449387 standard
0.104052 standard
1.0 standard
0.0593302 standard
0.160745 standard
0.121739 standard
0.325946 standard
0.137535 standard
0.213843 standard
0.203562 standard
0.199016 standard
0.504198 standard
0.149488 standard
0.102234 standard
1.0 standard
0.0620066 standard
0.176322 standard
0.121222 standard
0.321926 standard
0.133624 standard
0.19189 standard
0.183453 standard
0.188076 standard
0.112252 standard
0.503221 standard
0.142183 standard
0.102582 standard
1.0 standard
0.064168 standard
0.187867 standard
0.121295 standard
0.319998 standard
0.130804 standard
0.176981 standard
0.171506 standard
0.180988 standard
0.109235 standard
0.127469 standard
0.492149 standard
0.137444 standard
0.102895 standard
1.0 standard
0.0747346 standard
0.106924 standard
0.225106 standard
0.130853 standard
0.204511 standard
0.117703 standard
0.13212 standard
0.214588 standard
0.216278 standard
0.120168 standard
0.331451 standard
0.121408 standard
0.104703 standard
1.0 standard
0.0785214 standard
0.0956913 standard
0.132419 standard
0.182131 standard
0.118764 standard
0.188827 standard
0.113346 standard
0.122022 standard
0.105526 standard
0.126696 standard
0.143484 standard
0.140201 standard
0.10277 standard
0.112146 standard
0.246323 standard
0.24176 standard
0.168366 standard
0.132252 standard
0.117 standard
0.105226 standard
1.0 standard
0.0805607 standard
0.0938864 standard
0.105376 standard
0.233784 standard
0.182939 standard
0.111498 standard
0.117797 standard
0.100544 standard
0.104878 standard
0.124196 standard
0.128839 standard
0.105392 standard
0.111636 standard
0.237188 standard
0.228047 standard
0.129322 standard
0.1214 standard
0.114792 standard
0.105046 standard
1.0 standard
0.081867 standard
0.0933191 standard
0.100445 standard
0.128953 standard
0.179678 standard
0.179766 standard
0.10997 standard
0.115046 standard
0.100398 standard
0.103054 standard
0.121709 standard
0.125895 standard
0.106249 standard
0.111045 standard
0.231875 standard
0.223367 standard
0.120321 standard
0.11805 standard
0.114239 standard
0.105843 standard
1.0 standard
0.0827155 standard
0.0933882 standard
0.0986975 standard
0.101817 standard
0.166191 standard
0.177733 standard
0.108937 standard
0.113253 standard
0.101846 standard
0.103762 standard
0.118278 standard
0.122237 standard
0.107344 standard
0.11115 standard
0.229695 standard
0.222308 standard
0.116212 standard
0.115885 standard
0.11336 standard
0.105769 standard
1.0 standard
0.0847428 standard
0.0920454 standard
0.099127 standard
0.0949929 standard
0.164481 standard
0.176387 standard
0.109138 standard
0.112787 standard
0.100734 standard
0.10232 standard
0.116066 standard
0.119777 standard
0.107058 standard
0.110293 standard
0.226154 standard
0.219419 standard
0.112976 standard
0.113735 standard
0.115316 standard
0.108519 standard
1.0 standard
0.084997 standard
0.0921488 standard
0.0986737 standard
0.0938302 standard
0.164298 standard
0.175809 standard
0.109319 standard
0.11275 standard
0.103703 standard
0.102821 standard
0.116978 standard
0.120354 standard
0.108534 standard
0.111403 standard
0.227848 standard
0.221757 standard
0.111351 standard
0.11258 standard
0.113116 standard
0.108582 standard
1.0 standard
0.0851068 standard
0.0923251 standard
0.0983551 standard
0.093 standard
0.164308 standard
0.175345 standard
0.109496 standard
0.110427 standard
0.103147 standard
0.102234 standard
0.116037 standard
0.119338 standard
0.108258 standard
0.110943 standard
0.230961 standard
0.225665 standard
0.110301 standard
0.113986 standard
0.113385 standard
0.109092 standard
1.0 standard
0.08542 standard
0.0923439 standard
0.097664 standard
0.0919893 standard
0.164455 standard
0.174546 standard
0.108102 standard
0.109069 standard
0.104178 standard
0.103271 standard
0.115272 standard
0.118292 standard
0.108485 standard
0.110787 standard
0.230369 standard
0.225559 standard
0.10892 standard
0.113087 standard
0.112681 standard
0.108085 standard
1.0 standard
0.0854225 standard
0.0927695 standard
0.0978235 standard
0.0916267 standard
0.164605 standard
0.174254 standard
0.109502 standard
0.110384 standard
0.104164 standard
0.103274 standard
0.115391 standard
0.118252 standard
0.108977 standard
0.111104 standard
0.225338 standard
0.220407 standard
0.108527 standard
0.11276 standard
0.112416 standard
0.10782 standard
1.0 standard
0.085622 standard
0.0922185 standard
0.0969903 standard
0.091309 standard
0.16432 standard
0.173954 standard
0.109441 standard
0.110328 standard
0.104406 standard
0.103504 standard
0.115876 standard
0.118569 standard
0.10978 standard
0.111725 standard
0.226242 standard
0.22165 standard
0.110235 standard
0.114061 standard
0.1121 standard
0.107681 standard
1.0 standard
0.0860789 standard
0.0931823 standard
0.0967736 standard
0.0901995 standard
0.165438 standard
0.172701 standard
0.108257 standard
0.109152 standard
0.104587 standard
0.103668 standard
0.118326 standard
0.118765 standard
0.113715 standard
0.113249 standard
0.220141 standard
0.220185 standard
0.109239 standard
0.113233 standard
0.113094 standard
0.108974 standard
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