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)

4-Chloroacetophenone

Simulation outputs:

InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01325
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Note 1 16,17?14,15
Note 2 Cl isotope shifts?

Sample description:

Compound Type Concentration
4-chloroacetophenone Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 16 14 15 17
11 2.589 -14.9 -14.9 0 0 0 0
12 0 2.589 -14.9 0 0 0 0
13 0 0 2.589 0 0 0 0
16 0 0 0 7.894 8.554 0 2.005
14 0 0 0 0 7.438 2.006 0
15 0 0 0 0 0 7.438 8.554
17 0 0 0 0 0 0 7.894

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
1.0 standard
0.270208 standard
0.281392 standard
0.281197 standard
0.269394 standard
1.0 standard
0.161245 standard
0.392519 standard
0.392518 standard
0.161205 standard
1.0 standard
0.195271 standard
0.35366 standard
0.353661 standard
0.195337 standard
1.0 standard
0.214772 standard
0.334516 standard
0.334401 standard
0.214757 standard
1.0 standard
0.221309 standard
0.328189 standard
0.328316 standard
0.22142 standard
1.0 standard
0.226655 standard
0.323298 standard
0.32317 standard
0.226685 standard
1.0 standard
0.250764 standard
0.300314 standard
0.300138 standard
0.250871 standard
1.0 standard
0.259805 standard
0.291546 standard
0.291269 standard
0.260049 standard
1.0 standard
0.266086 standard
0.285376 standard
0.284831 standard
0.266447 standard
1.0 standard
0.270217 standard
0.281914 standard
0.281181 standard
0.269384 standard
1.0 standard
0.272598 standard
0.278295 standard
0.279245 standard
0.272577 standard
1.0 standard
0.273978 standard
0.276217 standard
0.277398 standard
0.275014 standard
1.0 standard
0.274661 standard
0.276693 standard
0.276693 standard
0.274661 standard
1.0 standard
0.274631 standard
0.275847 standard
0.277224 standard
0.276011 standard
1.0 standard
0.274475 standard
0.276833 standard
0.275564 standard
0.275761 standard
1.0 standard
0.274939 standard
0.275074 standard
0.276619 standard
0.274908 standard
1.0 standard
0.275293 standard
0.275427 standard
0.275264 standard
0.276835 standard
1.0 standard
0.274538 standard
0.274346 standard
0.276171 standard
0.275841 standard
1.0 standard
0.27383 standard
0.275828 standard
0.275952 standard
0.275933 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