Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

Acetic-acid

Simulation outputs:

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00796
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
pKa 4.756
Note 1 None

Sample description:

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

Spin System Matrix

5 6 7
5 1.905 -14.9 -14.9
6 0 1.905 -14.9
7 0 0 1.905

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
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
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