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

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Methyldisulfanylmethane

Simulation outputs:

InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01100
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Methyldisulfanylmethane solute 100mM
Chloroform-d solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

5 6 7 8 9 10
5 2.437 -12.4 0 0 0 0
6 0 2.437 0 0 0 0
7 0 0 2.437 0 0 0
8 0 0 0 2.437 -12.4 0
9 0 0 0 0 2.437 0
10 0 0 0 0 0 2.437

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
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
2.4375 1.0 standard
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