Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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6-Chloro-5-methyl-1H-1,2,3-benzotriazole

Simulation outputs:

InChI=1S/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02540
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11)
Note 1 15?16

Sample description:

Compound Type Concentration
6-Chloro-5-methyl-1H-1,2,3-benzotriazole 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

12 13 14 15 16
12 2.516 -14.0 -14.0 0 0
13 0 2.516 -14.0 0 0
14 0 0 2.516 0 0
15 0 0 0 7.833 0.5
16 0 0 0 0 8.012

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
0.315484 standard
0.315486 standard
1.0 standard
0.319403 standard
0.31975 standard
1.0 standard
0.315852 standard
0.315853 standard
1.0 standard
0.313872 standard
0.313859 standard
1.0 standard
0.313984 standard
0.314044 standard
1.0 standard
0.313445 standard
0.313774 standard
1.0 standard
0.314286 standard
0.314286 standard
1.0 standard
0.311919 standard
0.314124 standard
1.0 standard
0.314171 standard
0.314152 standard
1.0 standard
0.314531 standard
0.314531 standard
1.0 standard
0.314965 standard
0.314721 standard
1.0 standard
0.309831 standard
0.30983 standard
1.0 standard
0.31745 standard
0.317445 standard
1.0 standard
0.314609 standard
0.314624 standard
1.0 standard
0.310306 standard
0.310312 standard
1.0 standard
0.308841 standard
0.308841 standard
1.0 standard
0.313007 standard
0.312616 standard
1.0 standard
0.311558 standard
0.311518 standard
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