Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

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)

Ethanol

Simulation outputs:

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00504
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
pKa 15.5
Note 1 None

Sample description:

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

Spin System Matrix

4 5 6 7 8
4 1.17 -12.5 -12.5 7.094 7.094
5 0 1.17 -12.5 7.094 7.094
6 0 0 1.17 7.094 7.094
7 0 0 0 3.641 -12.4
8 0 0 0 0 3.641

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
0.508367 standard
1.00051 standard
0.509114 standard
0.173482 standard
0.502354 standard
0.502341 standard
0.173422 standard
0.420354 standard
1.0 standard
0.569156 standard
0.200655 standard
0.502293 standard
0.442956 standard
0.131021 standard
0.451731 standard
1.0 standard
0.546121 standard
0.192645 standard
0.505869 standard
0.463356 standard
0.145751 standard
0.467422 standard
1.0 standard
0.53688 standard
0.188707 standard
0.507421 standard
0.475041 standard
0.153225 standard
0.471188 standard
1.00002 standard
0.534158 standard
0.18726 standard
0.50718 standard
0.477277 standard
0.155803 standard
0.477135 standard
1.0 standard
0.53174 standard
0.186052 standard
0.506213 standard
0.482745 standard
0.157647 standard
0.50188 standard
1.00013 standard
0.511015 standard
0.176332 standard
0.498338 standard
0.503375 standard
0.169387 standard
0.507858 standard
1.0 standard
0.507852 standard
0.172994 standard
0.499831 standard
0.501424 standard
0.173031 standard
0.508584 standard
1.00051 standard
0.508581 standard
0.173551 standard
0.501894 standard
0.502555 standard
0.173499 standard
0.509649 standard
1.0008 standard
0.509002 standard
0.173695 standard
0.502754 standard
0.502764 standard
0.17335 standard
0.508943 standard
1.00007 standard
0.508221 standard
0.173547 standard
0.502768 standard
0.50217 standard
0.173697 standard
0.508451 standard
1.0 standard
0.509115 standard
0.173597 standard
0.50258 standard
0.502312 standard
0.17333 standard
0.508409 standard
1.0 standard
0.508409 standard
0.173598 standard
0.5022 standard
0.5022 standard
0.173598 standard
0.507616 standard
1.0 standard
0.508721 standard
0.173714 standard
0.5008 standard
0.503362 standard
0.173792 standard
0.507988 standard
1.0 standard
0.508169 standard
0.173654 standard
0.502256 standard
0.502992 standard
0.173688 standard
0.507978 standard
1.0 standard
0.506881 standard
0.173583 standard
0.501687 standard
0.501691 standard
0.173584 standard
0.507758 standard
1.0 standard
0.507678 standard
0.173702 standard
0.502954 standard
0.502393 standard
0.173696 standard
0.509103 standard
1.0 standard
0.509103 standard
0.172982 standard
0.501196 standard
0.50128 standard
0.1729 standard
0.509077 standard
1.0 standard
0.509077 standard
0.173552 standard
0.501492 standard
0.501483 standard
0.172559 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks