Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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6-Methyl-2,3-dihydropyridazin-3-one hydrate

Simulation outputs:

InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03960
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
Note 1 12?13

Sample description:

Compound Type Concentration
6-Methyl-2,3-dihydropyridazin-3-one hydrate 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

9 10 11 12 13
9 2.359 -14.0 -14.0 0 0
10 0 2.359 -14.0 0 0
11 0 0 2.359 0 0
12 0 0 0 7.029 10.801
13 0 0 0 0 7.515

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
0.162413 standard
0.172917 standard
0.173637 standard
0.160889 standard
1.0 standard
0.0878203 standard
0.250411 standard
0.250376 standard
0.0877661 standard
1.0 standard
0.11106 standard
0.226395 standard
0.226483 standard
0.111084 standard
1.0 standard
0.123969 standard
0.212655 standard
0.212634 standard
0.122824 standard
1.0 standard
0.12838 standard
0.207959 standard
0.207782 standard
0.128577 standard
1.0 standard
0.132304 standard
0.203972 standard
0.203926 standard
0.132317 standard
1.0 standard
0.14936 standard
0.186482 standard
0.185819 standard
0.149905 standard
1.0 standard
0.155884 standard
0.179102 standard
0.180185 standard
0.154835 standard
1.0 standard
0.158889 standard
0.176491 standard
0.177167 standard
0.158123 standard
1.0 standard
0.16159 standard
0.175137 standard
0.175073 standard
0.161375 standard
1.0 standard
0.161253 standard
0.171492 standard
0.173405 standard
0.161856 standard
1.0 standard
0.164786 standard
0.171755 standard
0.171727 standard
0.164724 standard
1.0 standard
0.164838 standard
0.17108 standard
0.171331 standard
0.164586 standard
1.0 standard
0.166185 standard
0.169995 standard
0.17001 standard
0.16617 standard
1.0 standard
0.166379 standard
0.168288 standard
0.169773 standard
0.164702 standard
1.0 standard
0.167138 standard
0.169026 standard
0.169048 standard
0.167069 standard
1.0 standard
0.167183 standard
0.169014 standard
0.168862 standard
0.167133 standard
1.0 standard
0.168039 standard
0.168076 standard
0.167991 standard
0.168075 standard
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