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)

Acetonitrile

Simulation outputs:

InChI=1S/C2H3N/c1-2-3/h1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00466
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H3N/c1-2-3/h1H3
pKa -4.30
Note 1 None

Sample description:

Compound Type Concentration
acetonitrile Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

4 5 6
4 2.057 -12.5 -12.5
5 0 2.057 -12.5
6 0 0 2.057

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
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
2.05741 1.0 standard
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