Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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N-(2,6-dichlorobenzyl)acetamide

Simulation outputs:

InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.13610
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)
Note 1 20,21 missing (saturated?)

Sample description:

Compound Type Concentration
N-(2,6-dichlorobenzyl)acetamide 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
14 1.977 -14.0 -14.0 0 0 0 0 0
15 0 1.977 -14.0 0 0 0 0 0
16 0 0 1.977 0 0 0 0 0
17 0 0 0 7.309 8.04 8.04 0 0
18 0 0 0 0 7.448 1.5 0 0
19 0 0 0 0 0 7.448 0 0
20 0 0 0 0 0 0 4.273 12.24
21 0 0 0 0 0 0 0 4.277

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
1.0 standard
0.657633 standard
0.0714837 standard
0.145689 standard
0.103409 standard
0.358717 standard
0.290796 standard
1.0 standard
0.666722 standard
0.0135191 standard
0.0157191 standard
0.144152 standard
0.695967 standard
0.157484 standard
0.0226611 standard
1.0 standard
0.666542 standard
0.0195161 standard
0.025173 standard
0.110816 standard
0.336777 standard
0.553653 standard
0.13057 standard
0.039731 standard
1.0 standard
0.666605 standard
0.0254723 standard
0.036233 standard
0.100278 standard
0.243367 standard
0.486192 standard
0.126949 standard
0.0590802 standard
1.0 standard
0.666559 standard
0.028266 standard
0.0417363 standard
0.097734 standard
0.221547 standard
0.46563 standard
0.128042 standard
0.0687817 standard
1.0 standard
0.666315 standard
0.0309233 standard
0.0469832 standard
0.0961464 standard
0.20576 standard
0.448096 standard
0.130053 standard
0.078236 standard
1.0 standard
0.665941 standard
0.0495878 standard
0.0830355 standard
0.0985258 standard
0.142634 standard
0.38666 standard
0.171315 standard
0.157783 standard
1.0 standard
0.665562 standard
0.0593342 standard
0.104454 standard
0.110124 standard
0.12254 standard
0.371569 standard
0.224369 standard
1.0 standard
0.664777 standard
0.0650979 standard
0.124897 standard
0.112791 standard
0.365212 standard
0.262478 standard
1.0 standard
0.662494 standard
0.0688538 standard
0.136535 standard
0.107103 standard
0.362254 standard
0.280403 standard
1.0 standard
0.65763 standard
0.0714827 standard
0.145686 standard
0.103394 standard
0.358702 standard
0.290786 standard
1.0 standard
0.654407 standard
0.0734417 standard
0.149869 standard
0.100789 standard
0.358706 standard
0.30248 standard
1.0 standard
0.652686 standard
0.0743986 standard
0.1544 standard
0.0997791 standard
0.359317 standard
0.303099 standard
1.0 standard
0.650772 standard
0.0750685 standard
0.156137 standard
0.0986481 standard
0.3569 standard
0.307305 standard
1.0 standard
0.646686 standard
0.0764956 standard
0.157164 standard
0.0972241 standard
0.356579 standard
0.312318 standard
1.0 standard
0.644323 standard
0.0769605 standard
0.159507 standard
0.0964611 standard
0.354871 standard
0.312671 standard
1.0 standard
0.642087 standard
0.0778716 standard
0.15869 standard
0.0956841 standard
0.353263 standard
0.31718 standard
1.0 standard
0.0124869 standard
0.588828 standard
0.0124869 standard
0.0802444 standard
0.16274 standard
0.0925162 standard
0.345917 standard
0.323698 standard
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