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-(2-Methyl-1H-imidazol-1-yl)benzylamine

Simulation outputs:

InChI=1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02038
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3
Note 1 19?20
Note 2 21?22

Sample description:

Compound Type Concentration
3-(2-Methyl-1H-imidazol-1-yl)benzylamine 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

15 16 17 18 19 20 21 22 23 24 25
15 2.378 -14.0 -14.0 0 0 0 0 0 0 0 0
16 0 2.378 -14.0 0 0 0 0 0 0 0 0
17 0 0 2.378 0 0 0 0 0 0 0 0
18 0 0 0 7.657 8.456 8.456 0 0 0.5 0 0
19 0 0 0 0 7.511 0 0 0 1.5 0 0
20 0 0 0 0 0 7.604 0 0 1.5 0 0
21 0 0 0 0 0 0 7.137 0.084 0 0 0
22 0 0 0 0 0 0 0 7.315 0 0 0
23 0 0 0 0 0 0 0 0 7.517 0 0
24 0 0 0 0 0 0 0 0 0 4.268 -14.0
25 0 0 0 0 0 0 0 0 0 0 4.268

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
0.666442 standard
0.332997 standard
0.332164 standard
0.119268 standard
0.382145 standard
0.0863026 standard
0.0843605 standard
0.157179 standard
0.106112 standard
0.134884 standard
0.0484397 standard
1.0 standard
0.666822 standard
0.345588 standard
0.358705 standard
0.541468 standard
0.615071 standard
1.0 standard
0.664397 standard
0.338375 standard
0.343491 standard
0.406583 standard
0.47219 standard
0.0431211 standard
0.0116231 standard
1.0 standard
0.666299 standard
0.336311 standard
0.338989 standard
0.0464183 standard
0.347547 standard
0.424848 standard
0.0491611 standard
0.051602 standard
0.0140632 standard
1.0 standard
0.664588 standard
0.335037 standard
0.337117 standard
0.0170841 standard
0.0524893 standard
0.316529 standard
0.319826 standard
0.416528 standard
0.0498161 standard
0.061842 standard
0.0156011 standard
1.0 standard
0.66786 standard
0.33513 standard
0.33694 standard
0.0597903 standard
0.312411 standard
0.310712 standard
0.397257 standard
0.0700664 standard
0.017094 standard
1.0 standard
0.66631 standard
0.333366 standard
0.334068 standard
0.0980331 standard
0.31305 standard
0.0627843 standard
0.232051 standard
0.246513 standard
0.111267 standard
0.0302241 standard
1.0 standard
0.665762 standard
0.332979 standard
0.33316 standard
0.111778 standard
0.329757 standard
0.0667001 standard
0.180615 standard
0.148468 standard
0.129511 standard
0.0391521 standard
1.0 standard
0.664389 standard
0.333382 standard
0.333484 standard
0.11645 standard
0.348577 standard
0.0754921 standard
0.166031 standard
0.126719 standard
0.135501 standard
0.044533 standard
1.0 standard
0.66642 standard
0.333971 standard
0.333423 standard
0.118769 standard
0.364988 standard
0.0824294 standard
0.0802214 standard
0.161412 standard
0.114884 standard
0.135673 standard
0.046798 standard
1.0 standard
0.666644 standard
0.333038 standard
0.332204 standard
0.119283 standard
0.382194 standard
0.0863136 standard
0.0843707 standard
0.1572 standard
0.106126 standard
0.134901 standard
0.0484457 standard
1.0 standard
0.66477 standard
0.332388 standard
0.332421 standard
0.119334 standard
0.394493 standard
0.091489 standard
0.0898643 standard
0.153047 standard
0.0976548 standard
0.134701 standard
0.0515036 standard
1.0 standard
0.666669 standard
0.332806 standard
0.332835 standard
0.12 standard
0.398096 standard
0.0924442 standard
0.0909046 standard
0.149383 standard
0.0935449 standard
0.136054 standard
0.0542614 standard
1.0 standard
0.666718 standard
0.332741 standard
0.332766 standard
0.119709 standard
0.397369 standard
0.0941712 standard
0.0924838 standard
0.146269 standard
0.0902227 standard
0.135338 standard
0.0558784 standard
1.0 standard
0.66665 standard
0.332392 standard
0.332412 standard
0.119037 standard
0.372773 standard
0.0968201 standard
0.0965129 standard
0.140836 standard
0.0857836 standard
0.136742 standard
0.0599945 standard
1.0 standard
0.665047 standard
0.331593 standard
0.331611 standard
0.119859 standard
0.358929 standard
0.0950384 standard
0.0956634 standard
0.137911 standard
0.0849223 standard
0.138384 standard
0.05997 standard
1.0 standard
0.665957 standard
0.33175 standard
0.331766 standard
0.118449 standard
0.342812 standard
0.0964162 standard
0.0970286 standard
0.137013 standard
0.136736 standard
0.0851497 standard
0.143091 standard
0.0636503 standard
1.0 standard
0.666414 standard
0.331629 standard
0.331639 standard
0.11843 standard
0.215667 standard
0.23017 standard
0.100321 standard
0.101237 standard
0.129501 standard
0.129093 standard
0.0903557 standard
0.15034 standard
0.0685819 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