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)

2-Piperazin-1-ylaniline

Simulation outputs:

InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02941
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
Note 1 None

Sample description:

Compound Type Concentration
2-Piperazin-1-ylaniline 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

14 15 16 17 18 19 20 21 22 23 24 25
14 7.089 7.532 8.26 0 0 0 0 0 0 0 0 0
15 0 6.9 0 8.26 0 0 0 0 0 0 0 0
16 0 0 6.936 0 0 0 0 0 0 0 0 0
17 0 0 0 7.192 0 0 0 0 0 0 0 0
18 0 0 0 0 3.128 -14.0 0 0 5.219 5.219 0 0
19 0 0 0 0 0 3.128 0 0 5.219 5.219 0 0
20 0 0 0 0 0 0 3.128 -14.0 0 0 5.219 5.219
21 0 0 0 0 0 0 0 3.128 0 0 5.219 5.219
22 0 0 0 0 0 0 0 0 3.435 -14.0 0 0
23 0 0 0 0 0 0 0 0 0 3.435 0 0
24 0 0 0 0 0 0 0 0 0 0 3.435 -14.0
25 0 0 0 0 0 0 0 0 0 0 0 3.435

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
0.56953 standard
1.0 standard
0.599464 standard
0.600759 standard
0.998844 standard
0.569089 standard
0.212134 standard
0.40918 standard
0.268041 standard
0.423983 standard
0.503182 standard
0.273322 standard
0.403588 standard
0.202762 standard
0.482459 standard
0.440714 standard
0.587371 standard
0.718142 standard
0.718223 standard
0.586975 standard
0.0306311 standard
0.0294511 standard
0.113199 standard
1.0 standard
0.40421 standard
0.414719 standard
0.0951273 standard
0.0633931 standard
0.762432 standard
0.753486 standard
0.7537 standard
0.762378 standard
0.0629131 standard
0.235634 standard
0.273209 standard
1.0 standard
0.449513 standard
0.144208 standard
0.161452 standard
0.877061 standard
0.751402 standard
0.750877 standard
0.87698 standard
0.0943711 standard
0.313654 standard
0.241098 standard
1.0 standard
0.540522 standard
0.24626 standard
0.46842 standard
0.149018 standard
0.229408 standard
0.440271 standard
0.91832 standard
0.747756 standard
0.747641 standard
0.917973 standard
0.440883 standard
0.10863 standard
0.363049 standard
0.268587 standard
1.0 standard
0.514299 standard
0.246231 standard
0.444258 standard
0.254965 standard
0.471844 standard
0.975616 standard
0.763093 standard
0.76309 standard
0.974925 standard
0.471872 standard
0.123935 standard
0.415876 standard
0.304266 standard
1.0 standard
0.506135 standard
0.258091 standard
0.476314 standard
0.286308 standard
0.520917 standard
1.0 standard
0.664191 standard
0.663728 standard
0.999558 standard
0.520891 standard
0.174539 standard
0.424673 standard
0.400543 standard
0.375394 standard
0.610247 standard
0.361719 standard
0.367838 standard
0.160584 standard
0.527136 standard
0.403679 standard
0.538577 standard
1.00002 standard
0.632741 standard
0.632477 standard
0.999144 standard
0.538845 standard
0.191939 standard
0.40587 standard
0.565536 standard
0.54993 standard
0.315784 standard
0.392901 standard
0.174862 standard
0.506285 standard
0.420117 standard
0.549084 standard
1.00006 standard
0.616833 standard
0.618425 standard
0.999754 standard
0.549039 standard
0.201182 standard
0.406221 standard
0.330022 standard
0.439007 standard
0.522076 standard
0.293582 standard
0.398504 standard
0.188635 standard
0.49375 standard
0.43054 standard
0.555732 standard
1.00001 standard
0.609052 standard
0.610598 standard
1.00007 standard
0.55473 standard
0.20743 standard
0.406087 standard
0.279327 standard
0.421298 standard
0.510779 standard
0.280598 standard
0.401232 standard
0.196249 standard
0.485569 standard
0.435227 standard
0.569058 standard
1.0 standard
0.600322 standard
0.601315 standard
0.999556 standard
0.568706 standard
0.212193 standard
0.409296 standard
0.268117 standard
0.424101 standard
0.503324 standard
0.273399 standard
0.403702 standard
0.202819 standard
0.482594 standard
0.440837 standard
0.570761 standard
1.00007 standard
0.588526 standard
0.592306 standard
0.9998 standard
0.572306 standard
0.214222 standard
0.411582 standard
0.260709 standard
0.427617 standard
0.495234 standard
0.266386 standard
0.408983 standard
0.205968 standard
0.477608 standard
0.441614 standard
0.573541 standard
0.998661 standard
0.588112 standard
0.589451 standard
1.00009 standard
0.572308 standard
0.215587 standard
0.409652 standard
0.258021 standard
0.429628 standard
0.492529 standard
0.263789 standard
0.407438 standard
0.207573 standard
0.476197 standard
0.442614 standard
0.574027 standard
0.999597 standard
0.588654 standard
0.589736 standard
1.00027 standard
0.57257 standard
0.216724 standard
0.408882 standard
0.256551 standard
0.430592 standard
0.489664 standard
0.262225 standard
0.401698 standard
0.209166 standard
0.47517 standard
0.443682 standard
0.579077 standard
0.998478 standard
0.581706 standard
0.5834 standard
1.00039 standard
0.579202 standard
0.218454 standard
0.408484 standard
0.252904 standard
0.433711 standard
0.486494 standard
0.258743 standard
0.395259 standard
0.211879 standard
0.473014 standard
0.445052 standard
0.578322 standard
0.997654 standard
0.580604 standard
0.584894 standard
1.00043 standard
0.579112 standard
0.219168 standard
0.403108 standard
0.252039 standard
0.434502 standard
0.484564 standard
0.256723 standard
0.401696 standard
0.212824 standard
0.47183 standard
0.445347 standard
0.579346 standard
1.00012 standard
0.583171 standard
0.581821 standard
0.998601 standard
0.578225 standard
0.219963 standard
0.411065 standard
0.251297 standard
0.435213 standard
0.483678 standard
0.256212 standard
0.396892 standard
0.214002 standard
0.471706 standard
0.446528 standard
0.580068 standard
1.0 standard
0.579726 standard
0.579846 standard
0.998365 standard
0.579822 standard
0.223078 standard
0.400637 standard
0.246927 standard
0.43893 standard
0.477612 standard
0.251018 standard
0.399906 standard
0.218544 standard
0.468508 standard
0.449145 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