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-(3,4-dichlorophenyl)acetamide

Simulation outputs:

InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02045
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
Note 1 contaminant 3.53,3.63

Sample description:

Compound Type Concentration
N-(3,4-dichlorophenyl)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

13 14 15 16 17 18
13 2.159 -14.0 -14.0 0 0 0
14 0 2.159 -14.0 0 0 0
15 0 0 2.159 0 0 0
16 0 0 0 7.318 8.948 2.453
17 0 0 0 0 7.524 0
18 0 0 0 0 0 7.706

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
0.0905286 standard
0.0917513 standard
0.105079 standard
0.103773 standard
0.180633 standard
0.156593 standard
0.191068 standard
0.19082 standard
1.0 standard
0.03065 standard
0.0327261 standard
0.160489 standard
0.248537 standard
0.315346 standard
0.260675 standard
0.173767 standard
1.0 standard
0.0433404 standard
0.047297 standard
0.148272 standard
0.177831 standard
0.269682 standard
0.0880642 standard
0.210478 standard
0.18187 standard
1.0 standard
0.0525885 standard
0.0573593 standard
0.137678 standard
0.156694 standard
0.24917 standard
0.0947882 standard
0.204924 standard
0.183403 standard
1.0 standard
0.056195 standard
0.0610973 standard
0.13365 standard
0.14944 standard
0.242376 standard
0.0999028 standard
0.203898 standard
0.183494 standard
1.0 standard
0.059378 standard
0.0643214 standard
0.130437 standard
0.144264 standard
0.236445 standard
0.104553 standard
0.202724 standard
0.183599 standard
1.0 standard
0.076709 standard
0.0798434 standard
0.116261 standard
0.119676 standard
0.20436 standard
0.134501 standard
0.194807 standard
0.188791 standard
1.0 standard
0.0835652 standard
0.0852671 standard
0.111326 standard
0.111503 standard
0.192679 standard
0.145472 standard
0.192141 standard
0.190642 standard
1.0 standard
0.0870964 standard
0.0882432 standard
0.108545 standard
0.107378 standard
0.186604 standard
0.15071 standard
0.190766 standard
0.190478 standard
1.0 standard
0.0888865 standard
0.0900981 standard
0.106535 standard
0.105567 standard
0.183031 standard
0.154534 standard
0.190446 standard
0.190443 standard
1.0 standard
0.0905316 standard
0.0917553 standard
0.105127 standard
0.104046 standard
0.180643 standard
0.156828 standard
0.191112 standard
0.191075 standard
1.0 standard
0.0915477 standard
0.0927627 standard
0.10419 standard
0.10318 standard
0.178887 standard
0.158559 standard
0.191224 standard
0.191274 standard
1.0 standard
0.0917666 standard
0.0930198 standard
0.103676 standard
0.102606 standard
0.178281 standard
0.159278 standard
0.190878 standard
0.190913 standard
1.0 standard
0.0920322 standard
0.093311 standard
0.103331 standard
0.102191 standard
0.177668 standard
0.159816 standard
0.190748 standard
0.190747 standard
1.0 standard
0.0933528 standard
0.0945661 standard
0.101941 standard
0.100481 standard
0.176015 standard
0.161136 standard
0.190008 standard
0.18971 standard
1.0 standard
0.0924693 standard
0.0938088 standard
0.102273 standard
0.101101 standard
0.175625 standard
0.161839 standard
0.190902 standard
0.190901 standard
1.0 standard
0.0940318 standard
0.0952249 standard
0.101753 standard
0.100582 standard
0.17529 standard
0.162182 standard
0.19038 standard
0.19037 standard
1.0 standard
0.0950528 standard
0.096263 standard
0.100382 standard
0.0991984 standard
0.172443 standard
0.165083 standard
0.190948 standard
0.190923 standard
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