Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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External links:

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Chloro-4-methoxyaniline

Simulation outputs:

InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02878
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
Note 1 None

Sample description:

Compound Type Concentration
3-Chloro-4-methoxyaniline 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

11 12 13 14 15 16
11 3.835 -14.0 -14.0 0 0 0
12 0 3.835 -14.0 0 0 0
13 0 0 3.835 0 0 0
14 0 0 0 6.775 8.875 3.147
15 0 0 0 0 7.002 0
16 0 0 0 0 0 6.943

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
0.0854683 standard
0.090231 standard
0.09853 standard
0.10027 standard
0.185516 standard
0.179281 standard
0.179891 standard
0.158362 standard
1.0 standard
0.0300461 standard
0.0370371 standard
0.297003 standard
0.487885 standard
0.0522941 standard
1.0 standard
0.0395962 standard
0.0521894 standard
0.103489 standard
0.205739 standard
0.314806 standard
0.359064 standard
0.0790821 standard
1.0 standard
0.0481872 standard
0.063101 standard
0.105952 standard
0.173311 standard
0.253335 standard
0.382032 standard
0.0982679 standard
1.0 standard
0.0515972 standard
0.066856 standard
0.106251 standard
0.161763 standard
0.239246 standard
0.375652 standard
0.105174 standard
1.0 standard
0.054578 standard
0.069843 standard
0.106121 standard
0.15069 standard
0.229429 standard
0.337791 standard
0.110855 standard
1.0 standard
0.0709366 standard
0.0830497 standard
0.103027 standard
0.119857 standard
0.198925 standard
0.173683 standard
0.205579 standard
0.138035 standard
1.0 standard
0.0775472 standard
0.0870472 standard
0.100465 standard
0.110256 standard
0.192885 standard
0.174819 standard
0.192019 standard
0.148515 standard
1.0 standard
0.0813336 standard
0.0887626 standard
0.0992177 standard
0.105645 standard
0.189646 standard
0.176196 standard
0.185783 standard
0.153388 standard
1.0 standard
0.0835587 standard
0.090041 standard
0.0986543 standard
0.102748 standard
0.187983 standard
0.17772 standard
0.182238 standard
0.156344 standard
1.0 standard
0.0854532 standard
0.0902211 standard
0.0984691 standard
0.0995519 standard
0.185462 standard
0.178632 standard
0.179889 standard
0.157737 standard
1.0 standard
0.0867667 standard
0.0902598 standard
0.0986563 standard
0.0987596 standard
0.184212 standard
0.180877 standard
0.17825 standard
0.159817 standard
1.0 standard
0.0873936 standard
0.0901727 standard
0.0982957 standard
0.0977529 standard
0.183711 standard
0.180695 standard
0.177563 standard
0.159856 standard
1.0 standard
0.088521 standard
0.0909176 standard
0.0980211 standard
0.0974205 standard
0.182895 standard
0.181139 standard
0.176777 standard
0.161197 standard
1.0 standard
0.0884756 standard
0.0911445 standard
0.0977016 standard
0.0967921 standard
0.182417 standard
0.180851 standard
0.175471 standard
0.162342 standard
1.0 standard
0.0894869 standard
0.0913371 standard
0.0971453 standard
0.0961833 standard
0.182069 standard
0.181306 standard
0.175079 standard
0.162653 standard
1.0 standard
0.0894009 standard
0.0912764 standard
0.097542 standard
0.0957994 standard
0.182019 standard
0.182029 standard
0.174862 standard
0.163046 standard
1.0 standard
0.0911354 standard
0.0929466 standard
0.0964529 standard
0.0945538 standard
0.182625 standard
0.182475 standard
0.172127 standard
0.165353 standard
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