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)

5-Methylcytosine

Simulation outputs:

InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit None
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Note 1 None

Sample description:

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

Spin System Matrix

10 11 12 13
10 1.913 -14.9 -14.9 0
11 0 1.913 -14.9 0
12 0 0 1.913 0
13 0 0 0 7.313

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

Help

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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
1.0 standard
0.333248 standard
1.0 standard
0.332366 standard
1.0 standard
0.331936 standard
1.0 standard
0.333259 standard
1.0 standard
0.33245 standard
1.0 standard
0.333305 standard
1.0 standard
0.331452 standard
1.0 standard
0.333333 standard
1.0 standard
0.333333 standard
1.0 standard
0.333372 standard
1.0 standard
0.333333 standard
1.0 standard
0.330538 standard
1.0 standard
0.333272 standard
1.0 standard
0.333333 standard
1.0 standard
0.333496 standard
1.0 standard
0.330706 standard
1.0 standard
0.332561 standard
1.0 standard
0.331185 standard
1.0 standard
0.330009 standard
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