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)

3-Pyridin-4-ylaniline

Simulation outputs:

InChI=1S/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02030
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2
Note 1 19,20?17,18
Note 2 15?16

Sample description:

Compound Type Concentration
3-Pyridin-4-ylaniline 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

14 15 16 17 18 19 20 21
14 7.381 8.588 8.588 0 0 0 0 0
15 0 6.959 0 0 0 0 0 1.547
16 0 0 7.245 0 0 0 0 1.547
17 0 0 0 7.716 1.5 5.971 0 0
18 0 0 0 0 7.716 0 5.971 0
19 0 0 0 0 0 8.564 1.5 0
20 0 0 0 0 0 0 8.564 0
21 0 0 0 0 0 0 0 7.221

Spectra

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

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PPM Amplitude Peak Type
0.424325 standard
0.451092 standard
0.795095 standard
0.434873 standard
0.490025 standard
0.309917 standard
0.518931 standard
0.241358 standard
1.00013 standard
0.995485 standard
0.995823 standard
0.995822 standard
0.134086 standard
0.316765 standard
1.0 standard
0.223402 standard
0.487322 standard
0.600816 standard
0.588071 standard
0.444358 standard
0.210676 standard
0.369701 standard
1.0 standard
0.285501 standard
0.131478 standard
0.634293 standard
0.752542 standard
0.744925 standard
0.619864 standard
0.315724 standard
0.493173 standard
0.937667 standard
0.988238 standard
0.391231 standard
0.135801 standard
0.876101 standard
1.0 standard
0.993622 standard
0.866199 standard
0.32858 standard
0.492426 standard
0.916744 standard
0.882923 standard
0.749762 standard
0.397981 standard
0.136751 standard
0.888462 standard
1.0 standard
0.995117 standard
0.881341 standard
0.337673 standard
0.489836 standard
0.909888 standard
0.816126 standard
0.622681 standard
0.406015 standard
0.139619 standard
0.899305 standard
1.0 standard
0.995718 standard
0.893605 standard
0.347428 standard
0.404157 standard
1.0 standard
0.520115 standard
0.315877 standard
0.38621 standard
0.148061 standard
0.815006 standard
0.859199 standard
0.858347 standard
0.814351 standard
0.416195 standard
0.459817 standard
1.00001 standard
0.547868 standard
0.344728 standard
0.491664 standard
0.205973 standard
0.978525 standard
0.991866 standard
0.993413 standard
0.977721 standard
0.42038 standard
0.457039 standard
0.832924 standard
0.545239 standard
0.519055 standard
0.326716 standard
0.508807 standard
0.224726 standard
0.99523 standard
0.997523 standard
1.0 standard
0.994594 standard
0.422351 standard
0.454518 standard
0.80576 standard
0.4558 standard
0.500271 standard
0.317008 standard
0.515519 standard
0.235035 standard
1.00001 standard
0.999211 standard
0.998489 standard
0.998488 standard
0.424326 standard
0.451094 standard
0.795096 standard
0.434874 standard
0.490027 standard
0.309917 standard
0.518928 standard
0.241358 standard
1.00013 standard
0.995485 standard
0.995823 standard
0.995822 standard
0.424563 standard
0.449423 standard
0.788443 standard
0.425514 standard
0.482668 standard
0.304039 standard
0.518276 standard
0.246005 standard
0.995786 standard
1.00008 standard
0.995684 standard
0.999978 standard
0.435482 standard
0.440915 standard
0.787285 standard
0.423521 standard
0.475556 standard
0.296657 standard
0.520167 standard
0.251765 standard
0.992859 standard
0.992856 standard
0.994209 standard
1.00002 standard
0.437168 standard
0.442277 standard
0.786054 standard
0.41739 standard
0.470241 standard
0.294993 standard
0.52024 standard
0.25289 standard
1.0 standard
0.998742 standard
0.998667 standard
0.999924 standard
0.438622 standard
0.443172 standard
0.788915 standard
0.424182 standard
0.474435 standard
0.293932 standard
0.523238 standard
0.256286 standard
1.00012 standard
1.00011 standard
1.00005 standard
1.00005 standard
0.434013 standard
0.438302 standard
0.78401 standard
0.423754 standard
0.472081 standard
0.292041 standard
0.521931 standard
0.256462 standard
1.00022 standard
1.00022 standard
1.00017 standard
1.00017 standard
0.439158 standard
0.433987 standard
0.784223 standard
0.424435 standard
0.46154 standard
0.290107 standard
0.52068 standard
0.256805 standard
0.992567 standard
0.992566 standard
0.992659 standard
1.00039 standard
0.434221 standard
0.434225 standard
0.776724 standard
0.419552 standard
0.456353 standard
0.283832 standard
0.519133 standard
0.259821 standard
0.989908 standard
0.989908 standard
0.99225 standard
1.00021 standard
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