Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide

Simulation outputs:

InChI=1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01606
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H9ClFNOS/c1-14-5-9(13)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,12,13)
Note 1 contaminant 3.53,3.63
Additional coupling constants
Spin Coupling constant
18 4.304
19 9.136
20 6.848

Sample description:

Compound Type Concentration
N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide 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 19 20 21 22
15 2.192 -14.0 -14.0 0 0 0 0 0
16 0 2.192 -14.0 0 0 0 0 0
17 0 0 2.192 0 0 0 0 0
18 0 0 0 7.346 8.969 2.787 0 0
19 0 0 0 0 7.273 0 0 0
20 0 0 0 0 0 7.649 0 0
21 0 0 0 0 0 0 3.391 -14.0
22 0 0 0 0 0 0 0 3.391

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.888889 standard
0.0921023 standard
0.20335 standard
0.115712 standard
0.0732817 standard
0.0861086 standard
0.0868557 standard
0.0809808 standard
0.0712217 standard
0.0713406 standard
0.0691978 standard
0.0510335 standard
0.127939 standard
0.132803 standard
0.132802 standard
0.127937 standard
1.0 standard
0.888762 standard
0.0161821 standard
0.191869 standard
0.158669 standard
0.209192 standard
0.143727 standard
0.116158 standard
1.0 standard
0.889058 standard
0.0241643 standard
0.175216 standard
0.18253 standard
0.123343 standard
0.157453 standard
0.207916 standard
0.0393283 standard
0.124767 standard
0.123807 standard
0.12064 standard
0.110845 standard
1.0 standard
0.889338 standard
0.03361 standard
0.174187 standard
0.163077 standard
0.152795 standard
0.199777 standard
0.047661 standard
0.0301781 standard
0.0300011 standard
0.127834 standard
0.124428 standard
0.127005 standard
0.116025 standard
1.0 standard
0.889377 standard
0.0377654 standard
0.168258 standard
0.146498 standard
0.141672 standard
0.183285 standard
0.0482194 standard
0.0323681 standard
0.029143 standard
0.128763 standard
0.125455 standard
0.128952 standard
0.118028 standard
1.0 standard
0.889461 standard
0.0415666 standard
0.165316 standard
0.133511 standard
0.151255 standard
0.180264 standard
0.066465 standard
0.0489874 standard
0.0346192 standard
0.029519 standard
0.00995712 standard
0.129637 standard
0.1265 standard
0.130553 standard
0.119747 standard
1.0 standard
0.889247 standard
0.0650884 standard
0.179327 standard
0.198891 standard
0.102229 standard
0.0936575 standard
0.0900038 standard
0.0619059 standard
0.0563471 standard
0.0493967 standard
0.035709 standard
0.00600912 standard
0.130654 standard
0.130945 standard
0.134039 standard
0.12575 standard
1.0 standard
0.888823 standard
0.0748093 standard
0.1871 standard
0.119812 standard
0.0818541 standard
0.0869172 standard
0.0865955 standard
0.0819968 standard
0.0630968 standard
0.0602521 standard
0.0562548 standard
0.0395375 standard
0.002963 standard
0.127244 standard
0.130395 standard
0.131594 standard
0.125527 standard
1.0 standard
0.888876 standard
0.0828836 standard
0.194542 standard
0.116896 standard
0.0769203 standard
0.0857471 standard
0.086226 standard
0.0811578 standard
0.0666767 standard
0.0653407 standard
0.0625949 standard
0.0445676 standard
0.003454 standard
0.126717 standard
0.131308 standard
0.131427 standard
0.126518 standard
1.0 standard
0.888889 standard
0.0882668 standard
0.199643 standard
0.116099 standard
0.0750702 standard
0.0852797 standard
0.0860061 standard
0.0808342 standard
0.0690071 standard
0.0686878 standard
0.0663625 standard
0.0482987 standard
0.00399404 standard
0.127974 standard
0.132805 standard
0.132804 standard
0.127971 standard
1.0 standard
0.888843 standard
0.0920932 standard
0.203339 standard
0.115712 standard
0.0732706 standard
0.086103 standard
0.0868435 standard
0.0809798 standard
0.0712227 standard
0.0713396 standard
0.0691968 standard
0.0510332 standard
0.127928 standard
0.132801 standard
0.132791 standard
0.127936 standard
1.0 standard
0.888886 standard
0.0949402 standard
0.205455 standard
0.115443 standard
0.072564 standard
0.0857094 standard
0.0865211 standard
0.0813127 standard
0.0727306 standard
0.0735978 standard
0.0717025 standard
0.053031 standard
0.127581 standard
0.132573 standard
0.132572 standard
0.12758 standard
1.0 standard
0.88886 standard
0.0960917 standard
0.206496 standard
0.115185 standard
0.0723765 standard
0.0852802 standard
0.086125 standard
0.0807044 standard
0.0726736 standard
0.0740113 standard
0.0721635 standard
0.0539177 standard
0.127644 standard
0.132561 standard
0.132555 standard
0.127649 standard
1.0 standard
0.888688 standard
0.0971042 standard
0.20761 standard
0.115248 standard
0.0724503 standard
0.0844975 standard
0.0854574 standard
0.0808902 standard
0.0731741 standard
0.0742109 standard
0.0722509 standard
0.0548314 standard
0.127383 standard
0.132399 standard
0.132377 standard
0.127405 standard
1.0 standard
0.88888 standard
0.0986734 standard
0.209132 standard
0.115111 standard
0.0715061 standard
0.0854605 standard
0.0863861 standard
0.0818173 standard
0.0749706 standard
0.076188 standard
0.0744016 standard
0.0559787 standard
0.127283 standard
0.132166 standard
0.132388 standard
0.12705 standard
1.0 standard
0.888889 standard
0.0993852 standard
0.210209 standard
0.115043 standard
0.0715144 standard
0.0849139 standard
0.0858825 standard
0.08131 standard
0.0746578 standard
0.0772457 standard
0.0757244 standard
0.056366 standard
0.127149 standard
0.132303 standard
0.1323 standard
0.127151 standard
1.0 standard
0.888833 standard
0.100283 standard
0.210442 standard
0.114724 standard
0.071056 standard
0.0855821 standard
0.0865095 standard
0.0819642 standard
0.0757776 standard
0.0772491 standard
0.075559 standard
0.0570135 standard
0.127562 standard
0.132559 standard
0.132553 standard
0.127567 standard
1.0 standard
0.888889 standard
0.103332 standard
0.211864 standard
0.114802 standard
0.0698857 standard
0.0864624 standard
0.0873491 standard
0.081406 standard
0.0769975 standard
0.0785281 standard
0.0768008 standard
0.0595111 standard
0.12705 standard
0.132245 standard
0.132244 standard
0.12705 standard
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