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-[(2,4-Difluorophenyl)thio]acetonitrile

Simulation outputs:

InChI=1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.14713
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
Note 1 19F coupling strange
Note 2 15,16 missing (saturated?)
Additional coupling constants
Spin Coupling constant
13 1.543
13 9.448
14 10.217
14 1.838
17 8.227
17 15.000

Sample description:

Compound Type Concentration
2-[(2,4-Difluorophenyl)thio]acetonitrile 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

13 14 15 16 17
13 7.072 7.766 0 0 2.194
14 0 7.124 0 0 0
15 0 0 5.752 -14.0 0
16 0 0 0 5.752 0
17 0 0 0 0 7.715

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
1.0 standard
0.0535153 standard
0.1167 standard
0.10917 standard
0.0830134 standard
0.089573 standard
0.0922046 standard
0.0732346 standard
0.12756 standard
0.0981239 standard
0.0569482 standard
0.057161 standard
0.0761741 standard
0.0773568 standard
0.0791005 standard
0.0801251 standard
0.0801248 standard
0.0790995 standard
0.0773558 standard
0.0761731 standard
1.0 standard
0.0101781 standard
0.274763 standard
0.278077 standard
0.0962461 standard
0.0879241 standard
0.0893921 standard
0.0852021 standard
1.0 standard
0.01108 standard
0.0151401 standard
0.26081 standard
0.261282 standard
0.0161821 standard
0.0144791 standard
0.0837711 standard
0.0846681 standard
0.0860631 standard
0.0824001 standard
1.0 standard
0.012632 standard
0.0176341 standard
0.247615 standard
0.224296 standard
0.244762 standard
0.0165821 standard
0.0154662 standard
0.080549 standard
0.0798833 standard
0.0824394 standard
0.0817291 standard
0.0839751 standard
0.0824041 standard
0.0802934 standard
0.0790732 standard
1.0 standard
0.013486 standard
0.0189643 standard
0.2391 standard
0.219408 standard
0.233875 standard
0.017429 standard
0.0167721 standard
0.0799631 standard
0.0791742 standard
0.081938 standard
0.0808605 standard
0.0836251 standard
0.081626 standard
0.0799071 standard
0.0781465 standard
1.0 standard
0.0144673 standard
0.0203244 standard
0.228227 standard
0.220803 standard
0.0183171 standard
0.018132 standard
0.079239 standard
0.078794 standard
0.081718 standard
0.080935 standard
0.0830576 standard
0.081345 standard
0.0795932 standard
0.0779635 standard
1.0 standard
0.022394 standard
0.0315026 standard
0.0249652 standard
0.128193 standard
0.1158 standard
0.130111 standard
0.129154 standard
0.095558 standard
0.121802 standard
0.111776 standard
0.133162 standard
0.113194 standard
0.030547 standard
0.0317867 standard
0.077218 standard
0.0783901 standard
0.0800483 standard
0.0810679 standard
0.0809165 standard
0.0801841 standard
0.0782251 standard
0.0773381 standard
1.0 standard
0.0397803 standard
0.0309578 standard
0.119575 standard
0.104616 standard
0.189197 standard
0.0632802 standard
0.124984 standard
0.104138 standard
0.0406403 standard
0.0416802 standard
0.0769221 standard
0.0780262 standard
0.0798003 standard
0.0807473 standard
0.0807456 standard
0.0797973 standard
0.0780202 standard
0.0769151 standard
1.0 standard
0.0459799 standard
0.0353983 standard
0.117983 standard
0.105966 standard
0.09776 standard
0.111064 standard
0.103539 standard
0.0665384 standard
0.125423 standard
0.100858 standard
0.0478324 standard
0.048552 standard
0.0765252 standard
0.0776722 standard
0.0794286 standard
0.0804188 standard
0.0804178 standard
0.0794276 standard
0.0776692 standard
0.0765222 standard
1.0 standard
0.0501988 standard
0.0385911 standard
0.117749 standard
0.107763 standard
0.0873808 standard
0.0927915 standard
0.0951285 standard
0.0698811 standard
0.125459 standard
0.0989825 standard
0.0530835 standard
0.053506 standard
0.0758238 standard
0.077039 standard
0.0787679 standard
0.079826 standard
0.079826 standard
0.078768 standard
0.077038 standard
0.0758217 standard
1.0 standard
0.0535153 standard
0.116701 standard
0.109171 standard
0.0830143 standard
0.0895738 standard
0.092205 standard
0.0732326 standard
0.127555 standard
0.0981239 standard
0.0569483 standard
0.0571602 standard
0.0761744 standard
0.0773575 standard
0.0791005 standard
0.0801251 standard
0.0801251 standard
0.0791005 standard
0.0773565 standard
0.0761734 standard
1.0 standard
0.0559818 standard
0.118472 standard
0.111014 standard
0.0826286 standard
0.087955 standard
0.0905271 standard
0.075758 standard
0.12903 standard
0.0975441 standard
0.0599186 standard
0.0599559 standard
0.0761296 standard
0.0773227 standard
0.0790618 standard
0.0800913 standard
0.0800904 standard
0.0790618 standard
0.0773216 standard
0.0761286 standard
1.0 standard
0.0557181 standard
0.0433541 standard
0.118404 standard
0.110398 standard
0.0819655 standard
0.0873843 standard
0.0899097 standard
0.0764212 standard
0.128183 standard
0.097056 standard
0.0611982 standard
0.0611415 standard
0.0760831 standard
0.0772791 standard
0.0790188 standard
0.0800542 standard
0.0800542 standard
0.0790188 standard
0.0772782 standard
0.0760821 standard
1.0 standard
0.0568662 standard
0.0441162 standard
0.11721 standard
0.11083 standard
0.079999 standard
0.086805 standard
0.0892798 standard
0.0773594 standard
0.128551 standard
0.0967725 standard
0.0623163 standard
0.062186 standard
0.0762188 standard
0.0774067 standard
0.0791505 standard
0.0801743 standard
0.0801743 standard
0.0791505 standard
0.0774067 standard
0.0762188 standard
1.0 standard
0.0583478 standard
0.0452808 standard
0.117402 standard
0.111694 standard
0.0790229 standard
0.0860948 standard
0.0884682 standard
0.0792185 standard
0.130476 standard
0.0966866 standard
0.0641984 standard
0.0639645 standard
0.0758162 standard
0.0769117 standard
0.0787655 standard
0.0797003 standard
0.0798249 standard
0.0786409 standard
0.077037 standard
0.0756926 standard
1.0 standard
0.0584919 standard
0.0456444 standard
0.119037 standard
0.112046 standard
0.0802109 standard
0.085774 standard
0.0881375 standard
0.0795648 standard
0.129425 standard
0.0962957 standard
0.0650496 standard
0.0647496 standard
0.0759824 standard
0.0771927 standard
0.0789259 standard
0.0799666 standard
0.0799664 standard
0.0789259 standard
0.0771927 standard
0.0759824 standard
1.0 standard
0.060572 standard
0.11933 standard
0.113998 standard
0.0795591 standard
0.0854886 standard
0.087805 standard
0.0802963 standard
0.130116 standard
0.0962047 standard
0.0658035 standard
0.0654515 standard
0.0758472 standard
0.0770651 standard
0.0787913 standard
0.0798531 standard
0.0798531 standard
0.0787913 standard
0.0770651 standard
0.0758471 standard
1.0 standard
0.0634483 standard
0.119762 standard
0.11558 standard
0.0782245 standard
0.0842634 standard
0.0863305 standard
0.0844412 standard
0.13635 standard
0.0966842 standard
0.0691085 standard
0.06858 standard
0.0757406 standard
0.0769688 standard
0.0787215 standard
0.0797697 standard
0.0797697 standard
0.0787215 standard
0.0769688 standard
0.0757406 standard
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