Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

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-Aminoethyl-morpholine

Simulation outputs:

InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01789
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
Note 1 None

Sample description:

Compound Type Concentration
2-Morpholinoethylamine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 14 15 18 19 16 17 20 21
10 3.152 -12.0 10.562 7.241 0 0 0 0 0 0 0 0
11 0 3.152 4.443 5.458 0 0 0 0 0 0 0 0
12 0 0 2.712 -12.0 0 0 0 0 0 0 0 0
13 0 0 0 2.712 0 0 0 0 0 0 0 0
14 0 0 0 0 3.759 -11.5 4.619 4.619 0 0 0 0
15 0 0 0 0 0 3.759 4.619 4.619 0 0 0 0
18 0 0 0 0 0 0 2.596 -12.5 0 0 0 0
19 0 0 0 0 0 0 0 2.596 0 0 0 0
16 0 0 0 0 0 0 0 0 3.759 -12.4 4.619 4.619
17 0 0 0 0 0 0 0 0 0 3.759 4.619 4.619
20 0 0 0 0 0 0 0 0 0 0 2.596 -12.4
21 0 0 0 0 0 0 0 0 0 0 0 2.596

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.
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PPM Amplitude Peak Type
0.597704 standard
1.00007 standard
0.596593 standard
0.492199 standard
0.72095 standard
0.595135 standard
0.0133967 standard
0.56321 standard
0.757881 standard
0.387144 standard
0.0104516 standard
0.594464 standard
0.997943 standard
0.596886 standard
0.549728 standard
1.0 standard
0.945112 standard
0.804648 standard
0.257894 standard
0.256726 standard
0.795495 standard
0.376116 standard
0.453797 standard
0.196311 standard
0.19962 standard
0.141016 standard
0.595763 standard
0.856789 standard
0.457144 standard
0.486023 standard
1.0 standard
0.850041 standard
0.847728 standard
0.52189 standard
0.518448 standard
0.125751 standard
0.608806 standard
0.343934 standard
0.478915 standard
0.272096 standard
0.188481 standard
0.150308 standard
0.552446 standard
0.839938 standard
0.462608 standard
0.513662 standard
1.0 standard
0.748007 standard
0.74831 standard
0.392753 standard
0.582839 standard
0.0554821 standard
0.0391085 standard
0.035599 standard
0.678007 standard
0.359817 standard
0.567154 standard
0.214812 standard
0.184713 standard
0.570757 standard
0.89139 standard
0.500318 standard
0.553038 standard
1.0 standard
0.825446 standard
0.83934 standard
0.799497 standard
0.406894 standard
0.610812 standard
0.0493433 standard
0.026424 standard
0.035507 standard
0.713958 standard
0.388917 standard
0.648693 standard
0.23981 standard
0.211733 standard
0.610932 standard
0.962244 standard
0.543274 standard
0.564586 standard
1.0 standard
0.87317 standard
0.810853 standard
0.406212 standard
0.615176 standard
0.046835 standard
0.028946 standard
0.710522 standard
0.398371 standard
0.699869 standard
0.252875 standard
0.227238 standard
0.615859 standard
0.976525 standard
0.557245 standard
0.594605 standard
1.0 standard
0.605343 standard
0.439455 standard
0.765568 standard
0.608108 standard
0.0347142 standard
0.0165521 standard
0.633565 standard
0.436841 standard
0.785365 standard
0.31953 standard
0.30937 standard
0.0102742 standard
0.600115 standard
0.997111 standard
0.59304 standard
0.597121 standard
1.0 standard
0.597875 standard
0.0398132 standard
0.473198 standard
0.728821 standard
0.60047 standard
0.0143194 standard
0.586074 standard
0.769938 standard
0.357587 standard
0.352419 standard
0.0102871 standard
0.594403 standard
0.998159 standard
0.596166 standard
0.598065 standard
1.00007 standard
0.597018 standard
0.49763 standard
0.72138 standard
0.595471 standard
0.0134077 standard
0.563545 standard
0.758359 standard
0.387461 standard
0.0104596 standard
0.594982 standard
0.998899 standard
0.597416 standard
0.597127 standard
1.00012 standard
0.595777 standard
0.511383 standard
0.707912 standard
0.587801 standard
0.0133157 standard
0.546969 standard
0.751787 standard
0.407279 standard
0.0105922 standard
0.595247 standard
0.999472 standard
0.596752 standard
0.596775 standard
1.0 standard
0.596714 standard
0.522864 standard
0.706251 standard
0.582659 standard
0.0129178 standard
0.528121 standard
0.753495 standard
0.414884 standard
0.0103987 standard
0.594564 standard
0.998527 standard
0.596306 standard
0.596531 standard
1.0 standard
0.596627 standard
0.531323 standard
0.709404 standard
0.578343 standard
0.0130526 standard
0.532169 standard
0.746989 standard
0.433768 standard
0.0102565 standard
0.594444 standard
0.999839 standard
0.598569 standard
0.597098 standard
1.0 standard
0.597144 standard
0.536504 standard
0.701361 standard
0.573283 standard
0.0129237 standard
0.51321 standard
0.749981 standard
0.42394 standard
0.0103334 standard
0.594319 standard
0.999096 standard
0.596805 standard
0.597161 standard
1.0 standard
0.597194 standard
0.540234 standard
0.685647 standard
0.571102 standard
0.0128197 standard
0.519511 standard
0.748363 standard
0.429258 standard
0.0103784 standard
0.594308 standard
0.998914 standard
0.596845 standard
0.595286 standard
0.999099 standard
0.595351 standard
0.54336 standard
0.686958 standard
0.568912 standard
0.0121502 standard
0.521492 standard
0.753026 standard
0.431255 standard
0.010937 standard
0.59539 standard
1.0 standard
0.597772 standard
0.596626 standard
1.0 standard
0.596366 standard
0.542715 standard
0.690951 standard
0.568023 standard
0.0121496 standard
0.516572 standard
0.745494 standard
0.44126 standard
0.0109478 standard
0.596538 standard
0.99996 standard
0.596537 standard
0.59667 standard
0.999389 standard
0.594039 standard
0.54257 standard
0.681051 standard
0.565399 standard
0.0120974 standard
0.51207 standard
0.744514 standard
0.43392 standard
0.0109469 standard
0.594031 standard
1.0 standard
0.59992 standard
0.598517 standard
1.0 standard
0.595037 standard
0.541048 standard
0.69085 standard
0.566587 standard
0.0119952 standard
0.498557 standard
0.744233 standard
0.443455 standard
0.0109997 standard
0.591838 standard
0.998577 standard
0.598193 standard
0.593787 standard
0.996701 standard
0.593787 standard
0.550094 standard
0.670763 standard
0.558195 standard
0.011417 standard
0.496812 standard
0.742575 standard
0.47237 standard
0.0115366 standard
0.594317 standard
1.0 standard
0.602058 standard
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