Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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Piperazine-2-one

Simulation outputs:

InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02483
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)
Note 1 8,9?10,11
Note 2 one methylene is broad (conformational exchange?)

Sample description:

Compound Type Concentration
Piperazine-2-one 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

8 9 10 11 12 13
8 3.044 -14.0 5.679 5.679 0 0
9 0 3.044 5.679 5.679 0 0
10 0 0 3.388 -14.0 0 0
11 0 0 0 3.388 0 0
12 0 0 0 0 3.481 -14.0
13 0 0 0 0 0 3.481

Spectra

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

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PPM Amplitude Peak Type
0.645416 standard
0.649452 standard
1.0 standard
0.625449 standard
1.0 standard
0.490945 standard
0.487145 standard
1.0 standard
0.504844 standard
1.0 standard
0.521138 standard
0.657043 standard
1.0 standard
0.539727 standard
0.653716 standard
1.0 standard
0.620765 standard
0.654174 standard
1.0 standard
0.635826 standard
0.651611 standard
1.00001 standard
0.640535 standard
0.648932 standard
1.0 standard
0.64323 standard
0.648487 standard
1.0 standard
0.64542 standard
0.649113 standard
1.0 standard
0.644547 standard
0.647021 standard
1.0 standard
0.645384 standard
0.647902 standard
1.0 standard
0.645606 standard
0.647198 standard
1.0 standard
0.644991 standard
0.647991 standard
1.0 standard
0.646783 standard
0.648326 standard
1.0 standard
0.64693 standard
0.648388 standard
1.0 standard
0.646654 standard
0.647505 standard
1.0 standard
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