Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Imidazole

Simulation outputs:

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00929
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
Note 1 None

Sample description:

Compound Type Concentration
Imidazole Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

6 7 8
6 7.255 7.49 2.119
7 0 7.255 0.402
8 0 0 8.109

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.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
1.00001 standard
0.465037 standard
5.0125e-05 standard
1.0 standard
0.466056 standard
2.2125e-05 standard
1.0 standard
0.465653 standard
1.2125e-05 standard
1.0 standard
0.465391 standard
1.0125e-05 standard
1.0 standard
0.465621 standard
8.125e-06 standard
1.0 standard
0.463319 standard
2.125e-06 standard
1.0 standard
0.46501 standard
1.125e-06 standard
1.0 standard
0.463459 standard
1.00001 standard
0.465042 standard
1.0 standard
0.462422 standard
1.0 standard
0.461891 standard
1.0 standard
0.461306 standard
1.0 standard
0.46494 standard
1.0 standard
0.469138 standard
1.0 standard
0.460276 standard
1.00011 standard
0.464961 standard
1.0 standard
0.470227 standard
1.00015 standard
0.465209 standard
1.0 standard
0.471736 standard
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