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)

Benzo[b]thiophen-2-yl(morpholino)methanone

Simulation outputs:

InChI=1S/C13H13NO2S/c15-13(14-5-7-16-8-6-14)12-9-10-3-1-2-4-11(10)17-12/h1-4,9H,5-8H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.25607
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H13NO2S/c15-13(14-5-7-16-8-6-14)12-9-10-3-1-2-4-11(10)17-12/h1-4,9H,5-8H2
Note 1 22,23,24,25,26,27,28,29 exchange broadened
Note 2 20?21
Note 3 18?19

Sample description:

Compound Type Concentration
Benzo[b]thiophen-2-yl(morpholino)methanone 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

18 19 20 21 22 23 24 25 26 27 28 29 30
18 7.518 6.717 9.257 0.967 0 0 0 0 0 0 0 0 0
19 0 7.508 0.443 9.1 0 0 0 0 0 0 0 0 0
20 0 0 7.962 0 0 0 0 0 0 0 0 0 0
21 0 0 0 8.01 0 0 0 0 0 0 0 0 0
22 0 0 0 0 3.838 -14.0 0 0 6.46 6.46 0 0 0
23 0 0 0 0 0 3.838 0 0 6.46 6.46 0 0 0
24 0 0 0 0 0 0 3.838 -14.0 0 0 6.46 6.46 0
25 0 0 0 0 0 0 0 3.838 0 0 6.46 6.46 0
26 0 0 0 0 0 0 0 0 3.838 -14.0 0 0 0
27 0 0 0 0 0 0 0 0 0 3.838 0 0 0
28 0 0 0 0 0 0 0 0 0 0 3.838 -14.0 0
29 0 0 0 0 0 0 0 0 0 0 0 3.838 0
30 0 0 0 0 0 0 0 0 0 0 0 0 7.7

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
0.0127049 standard
0.0556331 standard
0.0656209 standard
0.0546696 standard
0.0422977 standard
0.0136893 standard
0.125212 standard
0.00228304 standard
0.00889038 standard
0.0407195 standard
0.0194066 standard
0.0188202 standard
0.0382999 standard
0.00850522 standard
0.00266313 standard
0.002476 standard
0.0384341 standard
0.0209276 standard
0.0207958 standard
0.0364291 standard
1.0 standard
0.0111601 standard
0.0406571 standard
0.044087 standard
0.068039 standard
0.111959 standard
0.163622 standard
0.0409471 standard
0.0760103 standard
0.079709 standard
0.0445261 standard
0.0320891 standard
0.0366451 standard
0.0274311 standard
1.0 standard
0.0121371 standard
0.04948 standard
0.0488512 standard
0.0675432 standard
0.0937986 standard
0.0399351 standard
0.130599 standard
0.0215231 standard
0.061108 standard
0.0786074 standard
0.0473331 standard
0.0504005 standard
0.0307742 standard
1.0 standard
0.0125621 standard
0.0543196 standard
0.0494294 standard
0.0654497 standard
0.0869207 standard
0.0284231 standard
0.127266 standard
0.0167433 standard
0.0564281 standard
0.067784 standard
0.056449 standard
0.0461401 standard
0.0339811 standard
1.0 standard
0.0127071 standard
0.056096 standard
0.049089 standard
0.064218 standard
0.084745 standard
0.026083 standard
0.126663 standard
0.0152902 standard
0.0533971 standard
0.0604841 standard
0.0561866 standard
0.0420482 standard
0.033852 standard
1.0 standard
0.012754 standard
0.0576534 standard
0.048688 standard
0.062819 standard
0.0829295 standard
0.024448 standard
0.126351 standard
0.0142663 standard
0.049835 standard
0.0557684 standard
0.054053 standard
0.0413461 standard
0.035394 standard
0.033261 standard
1.0 standard
0.0114034 standard
0.0642058 standard
0.0447664 standard
0.0431873 standard
0.0491834 standard
0.0508823 standard
0.0729011 standard
0.0162672 standard
0.125467 standard
0.010606 standard
0.040295 standard
0.0272796 standard
0.0246762 standard
0.029452 standard
0.0698407 standard
0.0339991 standard
0.0244662 standard
0.0250614 standard
0.0332387 standard
1.0 standard
0.0113082 standard
0.0644032 standard
0.0434353 standard
0.0458712 standard
0.0654327 standard
0.0140392 standard
0.125199 standard
0.010112 standard
0.0393035 standard
0.0229564 standard
0.022929 standard
0.0386382 standard
0.0423817 standard
0.0269671 standard
0.0226473 standard
0.0220728 standard
0.0236352 standard
0.0341819 standard
1.0 standard
0.0115721 standard
0.0632158 standard
0.0479925 standard
0.0488853 standard
0.0639679 standard
0.0134569 standard
0.125046 standard
0.00989002 standard
0.0393971 standard
0.027403 standard
0.036402 standard
0.0111551 standard
0.038676 standard
0.0262935 standard
0.0272283 standard
0.0243552 standard
0.0349499 standard
1.0 standard
0.0120592 standard
0.0640808 standard
0.0574633 standard
0.0645973 standard
0.0457503 standard
0.013454 standard
0.125229 standard
0.00962056 standard
0.0399931 standard
0.022617 standard
0.0370404 standard
0.00914203 standard
0.00434525 standard
0.0385606 standard
0.0267451 standard
0.0253958 standard
0.0356555 standard
1.0 standard
0.0127049 standard
0.0556332 standard
0.0656212 standard
0.0546695 standard
0.0422985 standard
0.0136893 standard
0.125212 standard
0.00228337 standard
0.00889038 standard
0.0407195 standard
0.0194066 standard
0.0188204 standard
0.0382999 standard
0.00850522 standard
0.00266313 standard
0.002476 standard
0.0384341 standard
0.0209275 standard
0.0207957 standard
0.0364291 standard
1.0 standard
0.0134769 standard
0.0451934 standard
0.0461481 standard
0.0691361 standard
0.046139 standard
0.0418262 standard
0.0394891 standard
0.0140606 standard
0.125095 standard
0.001823 standard
0.00821101 standard
0.0412258 standard
0.0199931 standard
0.0196679 standard
0.0391076 standard
0.00767845 standard
0.00200404 standard
0.001851 standard
0.0387742 standard
0.0202307 standard
0.0200773 standard
0.0368948 standard
1.0 standard
0.0138016 standard
0.0429002 standard
0.0442415 standard
0.0701873 standard
0.0447901 standard
0.0396786 standard
0.0384179 standard
0.0142364 standard
0.125083 standard
0.00163613 standard
0.00765865 standard
0.042439 standard
0.0207227 standard
0.020344 standard
0.0397713 standard
0.00732252 standard
0.00177904 standard
0.001638 standard
0.0392914 standard
0.0207155 standard
0.0204337 standard
0.037137 standard
1.0 standard
0.014284 standard
0.042976 standard
0.0420247 standard
0.0707702 standard
0.0432237 standard
0.038117 standard
0.037876 standard
0.014498 standard
0.125091 standard
0.00147238 standard
0.00710013 standard
0.0426453 standard
0.0211513 standard
0.0406655 standard
0.00693488 standard
0.00159904 standard
0.00145925 standard
0.039184 standard
0.0215048 standard
0.0212526 standard
0.0375368 standard
1.0 standard
0.015713 standard
0.0418917 standard
0.0385032 standard
0.0714362 standard
0.0407693 standard
0.0364605 standard
0.0369647 standard
0.0149662 standard
0.125239 standard
0.00121704 standard
0.00610761 standard
0.0435045 standard
0.0417762 standard
0.00587309 standard
0.00129504 standard
0.0393483 standard
0.037938 standard
1.0 standard
0.0158693 standard
0.0422181 standard
0.0382576 standard
0.0715273 standard
0.0404209 standard
0.0358025 standard
0.0363347 standard
0.015123 standard
0.1252 standard
0.00111004 standard
0.00545967 standard
0.0442674 standard
0.0424255 standard
0.00533534 standard
0.039322 standard
0.0391923 standard
1.0 standard
0.0163391 standard
0.0426447 standard
0.0224491 standard
0.0379175 standard
0.0714287 standard
0.041907 standard
0.0357757 standard
0.0362528 standard
0.0155383 standard
0.125261 standard
0.0048666 standard
0.0439641 standard
0.043575 standard
0.00477825 standard
0.0395415 standard
0.0395165 standard
1.0 standard
0.018551 standard
0.0422357 standard
0.0650691 standard
0.0677331 standard
0.0355994 standard
0.0349577 standard
0.0163477 standard
0.125103 standard
0.00249522 standard
0.0487081 standard
0.0487188 standard
0.00257163 standard
0.00259269 standard
0.0416925 standard
0.0388172 standard
0.0388092 standard
0.0416826 standard
0.00263025 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