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)

4-[2-(Dimethylamino)ethoxy]benzylamine

Simulation outputs:

InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04192
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3
Note 1 25,26?27,28
Note 2 21,22?24,25

Sample description:

Compound Type Concentration
4-[2-(Dimethylamino)ethoxy]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 26 27 28 29 30
15 2.959 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
16 0 2.959 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
17 0 0 2.959 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 0 2.959 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 0 2.959 -14.0 0 0 0 0 0 0 0 0 0 0
20 0 0 0 0 0 2.959 0 0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 0 7.085 1.5 8.772 0 0 0 0 0 0 0
22 0 0 0 0 0 0 0 7.085 0 8.772 0 0 0 0 0 0
23 0 0 0 0 0 0 0 0 7.43 1.5 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 0 7.43 0 0 0 0 0 0
25 0 0 0 0 0 0 0 0 0 0 3.594 -14.0 4.705 4.705 0 0
26 0 0 0 0 0 0 0 0 0 0 0 3.594 4.705 4.705 0 0
27 0 0 0 0 0 0 0 0 0 0 0 0 4.395 -14.0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 0 4.395 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.136 -14.0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.136

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
0.091447 standard
0.17374 standard
0.0914469 standard
0.333361 standard
0.0914529 standard
0.173745 standard
0.091451 standard
0.135645 standard
0.147326 standard
0.147506 standard
0.135646 standard
1.0 standard
0.0658053 standard
0.154187 standard
0.112736 standard
0.338925 standard
0.119749 standard
0.155011 standard
0.0646652 standard
0.0682014 standard
0.222782 standard
0.222669 standard
0.0682031 standard
1.0 standard
0.074055 standard
0.164313 standard
0.105927 standard
0.335391 standard
0.107789 standard
0.164583 standard
0.0738331 standard
0.0884245 standard
0.196815 standard
0.196741 standard
0.0884132 standard
1.0 standard
0.0785364 standard
0.168392 standard
0.102523 standard
0.334312 standard
0.103348 standard
0.16859 standard
0.0784062 standard
0.100197 standard
0.183752 standard
0.183749 standard
0.100191 standard
1.0 standard
0.080038 standard
0.169342 standard
0.101357 standard
0.333998 standard
0.101977 standard
0.169884 standard
0.0799388 standard
0.104732 standard
0.178918 standard
0.178808 standard
0.104729 standard
1.0 standard
0.081236 standard
0.170247 standard
0.100477 standard
0.334133 standard
0.100934 standard
0.170338 standard
0.081262 standard
0.108249 standard
0.175319 standard
0.175317 standard
0.108246 standard
1.0 standard
0.086505 standard
0.173105 standard
0.0961492 standard
0.333476 standard
0.0961909 standard
0.172838 standard
0.0864101 standard
0.124562 standard
0.158649 standard
0.158648 standard
0.124561 standard
1.0 standard
0.090612 standard
0.17354 standard
0.0922177 standard
0.333494 standard
0.0922197 standard
0.173334 standard
0.0904713 standard
0.129947 standard
0.153241 standard
0.153238 standard
0.13024 standard
1.0 standard
0.0908565 standard
0.173466 standard
0.0919449 standard
0.333566 standard
0.0920846 standard
0.173639 standard
0.0907548 standard
0.132623 standard
0.150584 standard
0.150119 standard
0.133033 standard
1.0 standard
0.0914407 standard
0.173747 standard
0.0914407 standard
0.333384 standard
0.0915354 standard
0.173534 standard
0.0915324 standard
0.134192 standard
0.148748 standard
0.148748 standard
0.134192 standard
1.0 standard
0.091446 standard
0.173742 standard
0.0914459 standard
0.333363 standard
0.091452 standard
0.173747 standard
0.0914499 standard
0.135645 standard
0.147327 standard
0.147507 standard
0.135647 standard
1.0 standard
0.0914574 standard
0.173881 standard
0.0914586 standard
0.333355 standard
0.0915655 standard
0.173682 standard
0.0913605 standard
0.136616 standard
0.146646 standard
0.146645 standard
0.136427 standard
1.0 standard
0.0913322 standard
0.173876 standard
0.0915585 standard
0.333352 standard
0.091448 standard
0.173647 standard
0.0914522 standard
0.13685 standard
0.145986 standard
0.146211 standard
0.136852 standard
1.0 standard
0.0913354 standard
0.173879 standard
0.0915857 standard
0.333348 standard
0.091457 standard
0.17359 standard
0.0914703 standard
0.137011 standard
0.146698 standard
0.146698 standard
0.137011 standard
1.0 standard
0.0914251 standard
0.173856 standard
0.0913893 standard
0.333343 standard
0.0915706 standard
0.173598 standard
0.0915706 standard
0.140329 standard
0.142171 standard
0.142861 standard
0.140361 standard
1.0 standard
0.0915237 standard
0.173858 standard
0.0915237 standard
0.333269 standard
0.0913363 standard
0.173393 standard
0.0913363 standard
0.140444 standard
0.143037 standard
0.143328 standard
0.140447 standard
1.0 standard
0.091272 standard
0.173857 standard
0.091272 standard
0.333344 standard
0.0914838 standard
0.173439 standard
0.0914837 standard
0.140073 standard
0.142575 standard
0.142575 standard
0.140073 standard
1.0 standard
0.091141 standard
0.173869 standard
0.0911409 standard
0.333342 standard
0.0915012 standard
0.173152 standard
0.0915012 standard
0.142322 standard
0.141531 standard
0.141531 standard
0.142322 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