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 entry NMR-STAR

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-N-dimethylformamide

Simulation outputs:

InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02808
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
pKa -0.30
Note 1 qm

Sample description:

Compound Type Concentration
N,N-dimethylformamide Solute Saturated1
benzene Solvent 100%
TMS Reference 10mM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 11 6 7 8 12
9 1.879 -12.5 -12.5 0 0 0 0
10 0 1.879 -12.5 0 0 0 0
11 0 0 1.879 0 0 0 0
6 0 0 0 2.376 -12.5 -12.5 0
7 0 0 0 0 2.376 -12.5 0
8 0 0 0 0 0 2.376 0
12 0 0 0 0 0 0 7.656

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.
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PPM Amplitude Peak Type
0.997859 standard
1.0 standard
0.332907 standard
0.999561 standard
1.0 standard
0.332829 standard
0.999036 standard
1.0 standard
0.332664 standard
0.999727 standard
1.0 standard
0.332939 standard
0.999834 standard
1.0 standard
0.333258 standard
1.0 standard
0.999611 standard
0.333326 standard
0.999681 standard
1.0 standard
0.33302 standard
0.999284 standard
1.0 standard
0.333326 standard
0.997993 standard
1.0 standard
0.332215 standard
0.998085 standard
1.0 standard
0.333323 standard
0.997134 standard
1.0 standard
0.333323 standard
0.99618 standard
1.0 standard
0.333023 standard
0.994866 standard
1.0 standard
0.332778 standard
0.995124 standard
1.0 standard
0.333292 standard
0.993996 standard
1.0 standard
0.333326 standard
0.993344 standard
1.0 standard
0.333312 standard
0.991984 standard
1.0 standard
0.33308 standard
0.990819 standard
1.0 standard
0.332434 standard
0.988107 standard
1.0 standard
0.333202 standard
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