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)

N1-(4-cyanophenyl)acetamide

Simulation outputs:

InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01802
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
Note 1 16,17?18,19

Sample description:

Compound Type Concentration
N1-(4-cyanophenyl)acetamide 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

13 14 15 16 17 18 19
13 2.191 -14.0 -14.0 0 0 0 0
14 0 2.191 -14.0 0 0 0 0
15 0 0 2.191 0 0 0 0
16 0 0 0 7.762 1.5 8.417 0
17 0 0 0 0 7.762 0 8.417
18 0 0 0 0 0 7.636 1.5
19 0 0 0 0 0 0 7.636

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
0.253493 standard
0.313491 standard
0.31326 standard
0.253363 standard
1.0 standard
0.0525592 standard
0.909871 standard
0.0525421 standard
1.0 standard
0.0813813 standard
0.594109 standard
0.594606 standard
0.0813735 standard
1.0 standard
0.109003 standard
0.499463 standard
0.499463 standard
0.109003 standard
1.0 standard
0.121014 standard
0.474067 standard
0.474068 standard
0.121136 standard
1.0 standard
0.132161 standard
0.454641 standard
0.45435 standard
0.132156 standard
1.0 standard
0.197242 standard
0.369708 standard
0.369698 standard
0.197248 standard
1.0 standard
0.22439 standard
0.341714 standard
0.341384 standard
0.224556 standard
1.0 standard
0.239033 standard
0.327502 standard
0.327508 standard
0.239214 standard
1.0 standard
0.247966 standard
0.319408 standard
0.319455 standard
0.247931 standard
1.0 standard
0.253493 standard
0.313584 standard
0.31326 standard
0.253437 standard
1.0 standard
0.257729 standard
0.309561 standard
0.309561 standard
0.257729 standard
1.0 standard
0.2591 standard
0.308272 standard
0.307677 standard
0.259056 standard
1.0 standard
0.260355 standard
0.307696 standard
0.307833 standard
0.260239 standard
1.0 standard
0.264103 standard
0.304293 standard
0.303776 standard
0.263129 standard
1.0 standard
0.265116 standard
0.302136 standard
0.301579 standard
0.265061 standard
1.0 standard
0.267449 standard
0.302214 standard
0.300397 standard
0.26735 standard
1.0 standard
0.269186 standard
0.298855 standard
0.298857 standard
0.269185 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