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-Chloro-4-fluorobenzamide

Simulation outputs:

InChI=1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05739
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
Note 1 12?13?14
Additional coupling constants
Spin Coupling constant
12 4.171
13 7.512
14 7.432

Sample description:

Compound Type Concentration
3-Chloro-4-fluorobenzamide 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

12 13 14
12 7.779 8.196 2.799
13 0 7.364 0
14 0 0 7.966

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
0.550225 standard
1.00019 standard
0.572928 standard
0.33405 standard
0.441023 standard
0.443328 standard
0.463163 standard
0.461363 standard
0.433679 standard
0.422232 standard
0.322608 standard
0.629022 standard
0.635604 standard
0.64407 standard
0.613548 standard
0.351681 standard
0.933998 standard
0.68167 standard
0.522093 standard
0.547644 standard
0.502877 standard
0.593468 standard
1.0 standard
0.810302 standard
0.75826 standard
0.47255 standard
0.435089 standard
1.0 standard
0.660683 standard
0.392015 standard
0.494982 standard
0.466907 standard
0.476581 standard
0.489562 standard
0.822727 standard
0.761361 standard
0.682561 standard
0.536675 standard
0.471857 standard
1.0 standard
0.63824 standard
0.368552 standard
0.477572 standard
0.456891 standard
0.46099 standard
0.412796 standard
0.431899 standard
0.737889 standard
0.629285 standard
0.67424 standard
0.56329 standard
0.486672 standard
1.0 standard
0.630685 standard
0.365745 standard
0.47634 standard
0.457996 standard
0.463315 standard
0.411801 standard
0.34134 standard
0.702313 standard
0.629014 standard
0.677273 standard
0.574071 standard
0.493748 standard
1.00001 standard
0.627024 standard
0.359964 standard
0.47128 standard
0.455173 standard
0.460339 standard
0.409269 standard
0.318781 standard
0.688777 standard
0.627748 standard
0.675976 standard
0.579436 standard
0.530547 standard
1.00002 standard
0.598589 standard
0.34359 standard
0.454742 standard
0.44897 standard
0.462443 standard
0.4574 standard
0.421309 standard
0.399858 standard
0.310973 standard
0.653148 standard
0.635421 standard
0.660889 standard
0.605267 standard
0.543386 standard
1.00002 standard
0.589041 standard
0.340301 standard
0.450113 standard
0.44819 standard
0.463587 standard
0.46005 standard
0.429129 standard
0.412688 standard
0.317687 standard
0.644514 standard
0.639059 standard
0.65623 standard
0.612986 standard
0.547635 standard
1.00017 standard
0.581835 standard
0.338145 standard
0.444274 standard
0.444592 standard
0.467152 standard
0.464295 standard
0.433608 standard
0.420181 standard
0.320112 standard
0.636832 standard
0.637565 standard
0.650558 standard
0.613351 standard
0.556751 standard
1.0 standard
0.584086 standard
0.340672 standard
0.447304 standard
0.448911 standard
0.471526 standard
0.46906 standard
0.441476 standard
0.429652 standard
0.325652 standard
0.640067 standard
0.644546 standard
0.655111 standard
0.621121 standard
0.550204 standard
1.00019 standard
0.572906 standard
0.334039 standard
0.441002 standard
0.443308 standard
0.46316 standard
0.46136 standard
0.433659 standard
0.422211 standard
0.322596 standard
0.628999 standard
0.635581 standard
0.644047 standard
0.613526 standard
0.558146 standard
1.00006 standard
0.577844 standard
0.338086 standard
0.443536 standard
0.446675 standard
0.469681 standard
0.468103 standard
0.438533 standard
0.42714 standard
0.327995 standard
0.635695 standard
0.643911 standard
0.651136 standard
0.622313 standard
0.55715 standard
1.00005 standard
0.575485 standard
0.340855 standard
0.450227 standard
0.456425 standard
0.480714 standard
0.446511 standard
0.436689 standard
0.3309 standard
0.628175 standard
0.642233 standard
0.645772 standard
0.621752 standard
0.569693 standard
1.00006 standard
0.587299 standard
0.349088 standard
0.454067 standard
0.461253 standard
0.486707 standard
0.484908 standard
0.449827 standard
0.441991 standard
0.336123 standard
0.643271 standard
0.663247 standard
0.663241 standard
0.643257 standard
0.563666 standard
1.00004 standard
0.579118 standard
0.34201 standard
0.456514 standard
0.462368 standard
0.484991 standard
0.48371 standard
0.452081 standard
0.445781 standard
0.330881 standard
0.634397 standard
0.654086 standard
0.654082 standard
0.634387 standard
0.561957 standard
1.00078 standard
0.576539 standard
0.343447 standard
0.441275 standard
0.448875 standard
0.46934 standard
0.467533 standard
0.439488 standard
0.431319 standard
0.332593 standard
0.632841 standard
0.652058 standard
0.652054 standard
0.632833 standard
0.558346 standard
1.0 standard
0.558348 standard
0.328201 standard
0.443218 standard
0.448804 standard
0.473655 standard
0.474071 standard
0.439605 standard
0.432402 standard
0.330456 standard
0.616186 standard
0.634277 standard
0.634274 standard
0.616179 standard
0.558191 standard
1.00245 standard
0.558191 standard
0.32895 standard
0.438179 standard
0.444464 standard
0.464921 standard
0.466059 standard
0.43393 standard
0.42583 standard
0.332019 standard
0.613553 standard
0.632343 standard
0.632341 standard
0.613549 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