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)

Methyl 4-methoxythiophene-3-carboxylate

Simulation outputs:

InChI=1S/C7H8O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02357
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H,1-2H3
Note 1 12,13,14?15,16,17
Note 2 18?19

Sample description:

Compound Type Concentration
Methyl 4-methoxythiophene-3-carboxylate 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 15 16 17 18 19
12 3.888 -14.0 -14.0 0 0 0 0 0
13 0 3.888 -14.0 0 0 0 0 0
14 0 0 3.888 0 0 0 0 0
15 0 0 0 3.847 -14.0 -14.0 0 0
16 0 0 0 0 3.847 -14.0 0 0
17 0 0 0 0 0 3.847 0 0
18 0 0 0 0 0 0 8.225 2.892
19 0 0 0 0 0 0 0 6.648

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
0.999562 standard
1.0 standard
0.183746 standard
0.184007 standard
0.184639 standard
0.184218 standard
0.999659 standard
1.0 standard
0.138974 standard
0.146221 standard
0.146295 standard
0.138899 standard
0.999905 standard
1.0 standard
0.159477 standard
0.162126 standard
0.162014 standard
0.159729 standard
0.99907 standard
1.0 standard
0.169331 standard
0.169449 standard
0.169585 standard
0.169454 standard
1.0 standard
0.999178 standard
0.172258 standard
0.17215 standard
0.172459 standard
0.171828 standard
0.999654 standard
1.00001 standard
0.174169 standard
0.17444 standard
0.174106 standard
0.174508 standard
1.0 standard
0.999397 standard
0.181504 standard
0.181854 standard
0.181936 standard
0.181783 standard
1.0 standard
0.999915 standard
0.182913 standard
0.18341 standard
0.183354 standard
0.182985 standard
1.0 standard
0.998699 standard
0.183641 standard
0.183395 standard
0.183524 standard
0.182985 standard
0.999467 standard
1.0 standard
0.18406 standard
0.184215 standard
0.184277 standard
0.184379 standard
1.0 standard
0.999501 standard
0.183851 standard
0.183381 standard
0.183997 standard
0.184272 standard
0.999873 standard
1.0 standard
0.183787 standard
0.183925 standard
0.18369 standard
0.183747 standard
1.0 standard
0.999612 standard
0.184034 standard
0.184219 standard
0.184024 standard
0.184349 standard
0.99986 standard
1.0 standard
0.184479 standard
0.184111 standard
0.184941 standard
0.184307 standard
1.0 standard
0.999732 standard
0.184848 standard
0.184631 standard
0.18492 standard
0.184714 standard
1.0 standard
0.998991 standard
0.183753 standard
0.183487 standard
0.184686 standard
0.184563 standard
1.0 standard
0.99955 standard
0.184657 standard
0.184341 standard
0.184434 standard
0.184211 standard
1.0 standard
0.99986 standard
0.184674 standard
0.184928 standard
0.184647 standard
0.184699 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