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)

1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one

Simulation outputs:

InChI=1S/C12H11ClN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02180
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H11ClN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
Note 1 27,28 missing (saturated?)
Note 2 21,22?23,24
Note 3 25?26

Sample description:

Compound Type Concentration
1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one 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

18 19 20 21 22 23 24 25 26 27 28
18 3.521 -14.0 -14.0 0 0 0 0 0 0 0 0
19 0 3.521 -14.0 0 0 0 0 0 0 0 0
20 0 0 3.521 0 0 0 0 0 0 0 0
21 0 0 0 7.816 1.5 8.737 0 0 0 0 0
22 0 0 0 0 7.816 0 8.737 0 0 0 0
23 0 0 0 0 0 7.533 1.5 0 0 0 0
24 0 0 0 0 0 0 7.533 0 0 0 0
25 0 0 0 0 0 0 0 7.01 0.08 0 0
26 0 0 0 0 0 0 0 0 7.124 0 0
27 0 0 0 0 0 0 0 0 0 4.779 -14.0
28 0 0 0 0 0 0 0 0 0 0 4.779

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
0.665152 standard
0.332813 standard
0.332819 standard
0.268823 standard
0.297314 standard
0.297309 standard
0.268817 standard
1.0 standard
0.666497 standard
0.350204 standard
0.351554 standard
0.120083 standard
0.482868 standard
0.482517 standard
0.116077 standard
1.0 standard
0.667149 standard
0.340827 standard
0.341301 standard
0.15935 standard
0.417217 standard
0.416903 standard
0.158202 standard
1.0 standard
0.666229 standard
0.337503 standard
0.337806 standard
0.184815 standard
0.385262 standard
0.38506 standard
0.184285 standard
1.0 standard
0.666199 standard
0.336518 standard
0.336756 standard
0.194472 standard
0.374295 standard
0.374129 standard
0.194168 standard
1.0 standard
0.666264 standard
0.336524 standard
0.336716 standard
0.203069 standard
0.364229 standard
0.364088 standard
0.202765 standard
1.0 standard
0.666438 standard
0.333709 standard
0.333757 standard
0.24195 standard
0.324256 standard
0.324219 standard
0.241512 standard
1.0 standard
0.666424 standard
0.333041 standard
0.333062 standard
0.255537 standard
0.311079 standard
0.311059 standard
0.255511 standard
1.0 standard
0.666637 standard
0.332984 standard
0.332996 standard
0.261492 standard
0.305041 standard
0.30503 standard
0.261478 standard
1.0 standard
0.66396 standard
0.332702 standard
0.332098 standard
0.26571 standard
0.300123 standard
0.300116 standard
0.265701 standard
1.0 standard
0.663805 standard
0.332544 standard
0.33255 standard
0.268606 standard
0.297074 standard
0.297069 standard
0.2686 standard
1.0 standard
0.665912 standard
0.332835 standard
0.332839 standard
0.270919 standard
0.295363 standard
0.295359 standard
0.270914 standard
1.0 standard
0.66596 standard
0.332777 standard
0.33278 standard
0.271551 standard
0.294354 standard
0.294351 standard
0.271547 standard
1.0 standard
0.667304 standard
0.332974 standard
0.332977 standard
0.272218 standard
0.295449 standard
0.295446 standard
0.272215 standard
1.0 standard
0.666418 standard
0.332644 standard
0.332646 standard
0.27355 standard
0.292536 standard
0.292986 standard
0.273455 standard
1.0 standard
0.66624 standard
0.332527 standard
0.332529 standard
0.272987 standard
0.292461 standard
0.292459 standard
0.272984 standard
1.0 standard
0.66667 standard
0.332527 standard
0.332529 standard
0.275789 standard
0.291278 standard
0.291276 standard
0.275787 standard
1.0 standard
0.667465 standard
0.33209 standard
0.332091 standard
0.280563 standard
0.285265 standard
0.285264 standard
0.280562 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