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

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)

3,5-Dichloroaniline

Simulation outputs:

InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02156
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
Note 1 None

Sample description:

Compound Type Concentration
3,5-Dichloroaniline Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12
10 6.874 0.95 0.95
11 0 6.766 1.5
12 0 0 6.766

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
1.00006 standard
0.467721 standard
1.0 standard
0.502287 standard
1.0 standard
0.481722 standard
1.0 standard
0.474611 standard
1.0 standard
0.473025 standard
1.0 standard
0.472141 standard
1.00001 standard
0.46859 standard
1.00001 standard
0.467825 standard
1.00008 standard
0.467879 standard
1.00002 standard
0.467577 standard
1.00006 standard
0.467721 standard
1.00033 standard
0.455973 standard
1.00028 standard
0.468127 standard
1.0 standard
0.467646 standard
1.00038 standard
0.468502 standard
1.0 standard
0.467409 standard
1.00071 standard
0.451332 standard
1.00118 standard
0.467318 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