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)

3,5-Dichloropyridazine

Simulation outputs:

InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-7-2-3/h1-2H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03612
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-7-2-3/h1-2H
Note 1 9?10

Sample description:

Compound Type Concentration
3,5-Dichloropyridazine 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

9 10
9 9.217 1.5
10 0 8.072

Spectra

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

Help

To zoom into a region, draw a box around it.
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PPM Amplitude Peak Type
1.00015 standard
1.00015 standard
0.984723 standard
0.984723 standard
0.97117 standard
1.0 standard
1.0 standard
0.97117 standard
0.980675 standard
1.0 standard
1.0 standard
0.980675 standard
0.999996 standard
1.0 standard
1.0 standard
0.999996 standard
1.0 standard
1.00001 standard
1.00001 standard
1.0 standard
0.997371 standard
0.997373 standard
1.00001 standard
1.0 standard
1.00005 standard
1.00005 standard
1.00005 standard
1.00005 standard
0.992197 standard
0.992197 standard
1.00007 standard
1.00007 standard
1.00004 standard
1.00004 standard
1.00004 standard
1.00004 standard
0.987054 standard
0.987054 standard
1.0 standard
1.0 standard
1.00015 standard
1.00015 standard
0.984723 standard
0.984723 standard
1.0 standard
1.0 standard
0.981418 standard
0.981418 standard
1.00025 standard
1.00025 standard
1.00025 standard
1.00025 standard
0.978366 standard
0.978366 standard
1.00008 standard
1.00008 standard
0.976295 standard
0.976295 standard
1.00079 standard
1.00079 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.0 standard
1.0 standard
0.97495 standard
0.97495 standard
1.00016 standard
1.00016 standard
0.966082 standard
0.966082 standard
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