Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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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)

Scopoletin

Simulation outputs:

InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01302
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Scopoletin solute 100mM
DMSO solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21
15 3.824 -12.4 0 0 0 0 0
16 0 3.824 0 0 0 0 0
17 0 0 3.824 0 0 0 0
18 0 0 0 7.919 9.406 0 0
19 0 0 0 0 6.229 0 0
20 0 0 0 0 0 6.789 0
21 0 0 0 0 0 0 7.227

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
0.167459 standard
0.167459 standard
0.333338 standard
0.333338 standard
0.167458 standard
0.167458 standard
1.0 standard
0.144909 standard
0.1909 standard
0.334188 standard
0.33408 standard
0.190676 standard
0.144805 standard
1.0 standard
0.152292 standard
0.183007 standard
0.333701 standard
0.333659 standard
0.182921 standard
0.152241 standard
1.0 standard
0.156037 standard
0.179089 standard
0.333538 standard
0.333515 standard
0.179045 standard
0.156007 standard
1.0 standard
0.157296 standard
0.17779 standard
0.333494 standard
0.333477 standard
0.177754 standard
0.15727 standard
1.0 standard
0.158301 standard
0.176748 standard
0.333464 standard
0.33345 standard
0.176723 standard
0.158283 standard
1.0 standard
0.165179 standard
0.169795 standard
0.333387 standard
0.333384 standard
0.169788 standard
0.165174 standard
1.0 standard
0.167466 standard
0.167467 standard
0.333348 standard
0.333346 standard
0.167464 standard
0.167464 standard
1.0 standard
0.167463 standard
0.167464 standard
0.333341 standard
0.333341 standard
0.167462 standard
0.167462 standard
1.0 standard
0.167459 standard
0.167459 standard
0.333338 standard
0.333338 standard
0.167458 standard
0.167458 standard
1.0 standard
0.167461 standard
0.167461 standard
0.333337 standard
0.333337 standard
0.167461 standard
0.167461 standard
1.0 standard
0.167466 standard
0.167466 standard
0.333336 standard
0.333336 standard
0.167454 standard
0.167454 standard
1.0 standard
0.167453 standard
0.167453 standard
0.333336 standard
0.333335 standard
0.167465 standard
0.167465 standard
1.0 standard
0.167454 standard
0.167454 standard
0.333335 standard
0.333335 standard
0.167453 standard
0.167453 standard
1.0 standard
0.167465 standard
0.167465 standard
0.333335 standard
0.333335 standard
0.167465 standard
0.167465 standard
1.0 standard
0.167473 standard
0.167473 standard
0.333335 standard
0.333335 standard
0.167457 standard
0.167456 standard
1.0 standard
0.167457 standard
0.167457 standard
0.333335 standard
0.333334 standard
0.167456 standard
0.167456 standard
1.0 standard
0.167445 standard
0.167445 standard
0.333334 standard
0.333334 standard
0.167463 standard
0.167463 standard
1.0 standard
0.167458 standard
0.167458 standard
0.333334 standard
0.333334 standard
0.167458 standard
0.167458 standard
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