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)

1-Benzothiophen-5-amine

Simulation outputs:

InChI=1S/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02483
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2
Note 1 None

Sample description:

Compound Type Concentration
1-Benzothiophen-5-amine 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

11 12 13 14 15
11 6.962 9.134 0 0 2.162
12 0 7.788 0 0 0
13 0 0 7.284 5.964 0
14 0 0 0 7.57 0
15 0 0 0 0 7.315

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
0.509287 standard
0.514108 standard
0.510577 standard
0.505605 standard
0.843673 standard
0.903953 standard
1.00009 standard
0.998898 standard
0.897434 standard
0.840295 standard
0.85606 standard
0.856044 standard
0.165504 standard
0.195964 standard
0.276633 standard
0.359484 standard
0.28558 standard
0.665268 standard
1.0 standard
0.609868 standard
0.608961 standard
0.294625 standard
0.199145 standard
0.225443 standard
0.28171 standard
0.328425 standard
0.335868 standard
1.0 standard
0.578333 standard
0.319185 standard
0.51612 standard
0.354696 standard
0.227838 standard
0.251878 standard
0.296511 standard
0.330038 standard
0.386282 standard
1.00001 standard
0.583558 standard
0.363759 standard
0.526772 standard
0.401083 standard
0.227532 standard
0.249365 standard
0.28818 standard
0.316274 standard
0.386509 standard
1.0 standard
0.558786 standard
0.365344 standard
0.507774 standard
0.398796 standard
0.221271 standard
0.240846 standard
0.274193 standard
0.29768 standard
0.376843 standard
1.0 standard
0.525892 standard
0.357779 standard
0.480734 standard
0.386939 standard
0.406178 standard
0.426736 standard
0.455182 standard
0.471099 standard
0.691761 standard
0.963639 standard
1.00005 standard
0.886111 standard
0.822629 standard
0.676015 standard
0.77746 standard
0.697794 standard
0.472714 standard
0.477376 standard
0.504985 standard
0.514847 standard
0.792145 standard
0.930648 standard
1.00001 standard
0.972152 standard
0.891787 standard
0.782131 standard
0.853486 standard
0.794297 standard
0.489922 standard
0.494755 standard
0.521394 standard
0.516836 standard
0.82322 standard
0.919075 standard
1.00007 standard
0.995359 standard
0.901265 standard
0.816663 standard
0.868845 standard
0.823146 standard
0.493565 standard
0.498374 standard
0.519733 standard
0.515139 standard
0.830507 standard
0.903689 standard
1.00041 standard
0.998336 standard
0.893699 standard
0.825947 standard
0.864338 standard
0.828279 standard
0.509287 standard
0.514108 standard
0.510577 standard
0.505606 standard
0.84367 standard
0.90395 standard
1.00009 standard
0.998898 standard
0.897431 standard
0.840292 standard
0.856057 standard
0.85604 standard
0.506493 standard
0.511367 standard
0.511371 standard
0.506498 standard
0.843552 standard
0.894236 standard
1.00002 standard
0.999327 standard
0.889725 standard
0.84097 standard
0.852198 standard
0.852188 standard
0.506675 standard
0.51148 standard
0.511482 standard
0.506679 standard
0.846009 standard
0.893117 standard
1.0 standard
0.999441 standard
0.889272 standard
0.84372 standard
0.853382 standard
0.853374 standard
0.506953 standard
0.511742 standard
0.511745 standard
0.506957 standard
0.846009 standard
0.889926 standard
1.00001 standard
0.99956 standard
0.886627 standard
0.843977 standard
0.851936 standard
0.851929 standard
0.512873 standard
0.517708 standard
0.512456 standard
0.507387 standard
0.858415 standard
0.897642 standard
1.00031 standard
0.999984 standard
0.895081 standard
0.856744 standard
0.862152 standard
0.862147 standard
0.507532 standard
0.512398 standard
0.5124 standard
0.507534 standard
0.851868 standard
0.888736 standard
1.00029 standard
1.00002 standard
0.886472 standard
0.850371 standard
0.855742 standard
0.855738 standard
0.501163 standard
0.505933 standard
0.51206 standard
0.507547 standard
0.84421 standard
0.878757 standard
1.00019 standard
0.999977 standard
0.876766 standard
0.842857 standard
0.846715 standard
0.846712 standard
0.517428 standard
0.521945 standard
0.521946 standard
0.517429 standard
0.875366 standard
0.875658 standard
1.00222 standard
1.00212 standard
0.874518 standard
0.874518 standard
0.860995 standard
0.860993 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