Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

1-2-Dichloroethane

Simulation outputs:

InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00862
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
Note 1 None

Sample description:

Compound Type Concentration
1,2-dichloroethane Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

5 6 7 8
5 3.734 -12.4 7.1 7.1
6 0 3.734 7.1 7.1
7 0 0 3.734 -12.4
8 0 0 0 3.734

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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