Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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4-Nitrophenyl-phosphate

Simulation outputs:

InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01534
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
Note 1 15,16?17,18

Sample description:

Compound Type Concentration
4-Nitrophenyl-phosphate Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

15 17 18 16
15 8.22 8.9 0 2.0
17 0 7.319 2.0 0
18 0 0 7.319 8.9
16 0 0 0 8.22

Spectra

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

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PPM Amplitude Peak Type
1.125e-06 standard
0.98159 standard
0.997711 standard
1.00009 standard
0.983977 standard
5.7125e-05 standard
0.625303 standard
0.99988 standard
1.0 standard
0.625315 standard
2.7125e-05 standard
0.731352 standard
1.0 standard
0.999677 standard
0.731242 standard
1.6125e-05 standard
0.790458 standard
0.999759 standard
1.0 standard
0.790411 standard
1.3125e-05 standard
0.811467 standard
1.00001 standard
0.999512 standard
0.811304 standard
1.0125e-05 standard
0.828065 standard
1.00001 standard
0.999455 standard
0.828562 standard
3.125e-06 standard
0.908295 standard
0.998882 standard
1.00007 standard
0.907801 standard
1.125e-06 standard
0.936234 standard
0.998531 standard
1.0 standard
0.936443 standard
1.125e-06 standard
0.981585 standard
0.99771 standard
1.00009 standard
0.983971 standard
0.996096 standard
0.997301 standard
1.00032 standard
0.999117 standard
0.996803 standard
1.00074 standard
0.997847 standard
0.999748 standard
0.996703 standard
1.00082 standard
0.996703 standard
1.00082 standard
1.00034 standard
1.00034 standard
1.00074 standard
1.00074 standard
1.00069 standard
1.00069 standard
1.00026 standard
1.00026 standard
1.00087 standard
1.00087 standard
0.996205 standard
0.996205 standard
0.995845 standard
0.995001 standard
1.00088 standard
0.995239 standard
0.994877 standard
1.00093 standard
0.9955 standard
0.995499 standard
1.00082 standard
0.999898 standard
1.00055 standard
0.994225 standard
1.0008 standard
1.0008 standard
1.0008 standard
1.0008 standard
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