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)

1H-pyrrolo[2,3-b]pyridine

Simulation outputs:

InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02489
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
Note 1 11?13
Note 2 12?14

Sample description:

Compound Type Concentration
1H-pyrrolo[2,3-b]pyridine Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

10 11 12 13 14
10 7.191 8.386 0 5.188 0
11 0 8.122 0 1.606 0
12 0 0 7.482 0 3.571
13 0 0 0 8.226 0
14 0 0 0 0 6.597

Spectra

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

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PPM Amplitude Peak Type
1.00027 standard
1.00027 standard
0.491982 standard
0.530766 standard
0.53077 standard
0.49199 standard
1.00034 standard
1.00034 standard
0.609255 standard
0.629146 standard
0.613601 standard
0.625129 standard
0.641841 standard
0.64542 standard
0.660679 standard
0.62592 standard
0.805468 standard
0.956158 standard
0.318781 standard
0.41735 standard
0.507585 standard
0.662143 standard
1.0 standard
0.822557 standard
0.827633 standard
0.820379 standard
0.692602 standard
0.980862 standard
0.823022 standard
0.923057 standard
0.34698 standard
0.432665 standard
0.48884 standard
0.54583 standard
0.932435 standard
0.829218 standard
0.717156 standard
1.0 standard
0.992589 standard
0.655478 standard
0.719702 standard
0.784711 standard
0.31467 standard
0.380206 standard
0.415666 standard
0.440131 standard
0.788371 standard
0.722518 standard
0.474684 standard
0.576078 standard
1.0 standard
0.529131 standard
0.911141 standard
0.984049 standard
0.403377 standard
0.482008 standard
0.521493 standard
0.543193 standard
0.98749 standard
0.913898 standard
0.597029 standard
0.709449 standard
1.0 standard
0.657071 standard
0.930462 standard
0.99728 standard
0.41616 standard
0.492436 standard
0.528403 standard
0.543652 standard
1.0 standard
0.932709 standard
0.604674 standard
0.707558 standard
0.735225 standard
0.808396 standard
0.666871 standard
0.66112 standard
0.550695 standard
0.965226 standard
0.999395 standard
0.452294 standard
0.51196 standard
0.530052 standard
0.516683 standard
1.0 standard
0.965783 standard
0.611261 standard
0.663318 standard
0.565954 standard
0.607757 standard
0.667287 standard
0.63785 standard
0.653495 standard
0.588861 standard
0.999833 standard
0.999836 standard
0.477832 standard
0.516998 standard
0.543055 standard
0.506316 standard
1.0001 standard
1.00008 standard
0.619664 standard
0.655697 standard
0.590119 standard
0.616815 standard
0.65137 standard
0.639013 standard
0.669097 standard
0.618821 standard
1.00019 standard
1.00019 standard
0.481316 standard
0.521521 standard
0.54102 standard
0.502662 standard
1.00034 standard
1.00033 standard
0.615862 standard
0.644264 standard
0.60021 standard
0.618953 standard
0.649032 standard
0.644208 standard
0.666705 standard
0.625285 standard
1.00024 standard
1.00024 standard
0.492148 standard
0.530686 standard
0.530693 standard
0.492163 standard
1.00034 standard
1.00033 standard
0.603553 standard
0.627077 standard
0.608169 standard
0.623084 standard
0.646571 standard
0.646789 standard
0.658753 standard
0.619881 standard
1.00027 standard
1.00027 standard
0.491982 standard
0.530767 standard
0.530771 standard
0.49199 standard
1.00034 standard
1.00034 standard
0.609258 standard
0.629149 standard
0.613604 standard
0.625132 standard
0.641843 standard
0.645423 standard
0.660683 standard
0.625923 standard
0.997838 standard
0.997838 standard
0.491237 standard
0.530474 standard
0.530476 standard
0.491242 standard
1.00035 standard
1.00035 standard
0.611147 standard
0.628728 standard
0.605959 standard
0.615406 standard
0.641052 standard
0.646278 standard
0.659278 standard
0.627463 standard
1.0003 standard
1.0003 standard
0.491772 standard
0.531021 standard
0.531368 standard
0.492361 standard
1.00034 standard
1.00034 standard
0.606394 standard
0.623492 standard
0.610824 standard
0.619302 standard
0.635667 standard
0.642505 standard
0.654953 standard
0.622689 standard
1.0003 standard
1.0003 standard
0.492226 standard
0.531758 standard
0.531398 standard
0.491614 standard
1.00034 standard
1.00034 standard
0.619891 standard
0.624046 standard
0.613405 standard
0.608885 standard
0.636635 standard
0.655182 standard
0.645245 standard
0.624965 standard
1.00031 standard
1.00031 standard
0.491995 standard
0.530713 standard
0.530714 standard
0.491997 standard
1.00034 standard
1.00034 standard
0.616847 standard
0.621053 standard
0.621085 standard
0.616891 standard
0.633626 standard
0.652835 standard
0.652817 standard
0.633595 standard
0.996905 standard
0.996906 standard
0.490463 standard
0.529306 standard
0.529306 standard
0.490465 standard
1.00039 standard
1.00039 standard
0.615637 standard
0.619811 standard
0.619839 standard
0.615674 standard
0.632319 standard
0.651309 standard
0.651293 standard
0.632293 standard
1.00032 standard
1.00032 standard
0.492043 standard
0.529401 standard
0.529401 standard
0.492045 standard
1.00034 standard
1.00034 standard
0.619528 standard
0.623567 standard
0.623591 standard
0.619561 standard
0.636688 standard
0.655649 standard
0.655635 standard
0.636667 standard
0.995695 standard
0.995695 standard
0.490525 standard
0.528909 standard
0.52891 standard
0.490526 standard
1.00039 standard
1.00039 standard
0.623845 standard
0.627717 standard
0.627728 standard
0.623859 standard
0.621282 standard
0.641078 standard
0.65779 standard
0.640053 standard
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