Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

4-4-DDT

Simulation outputs:

InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01394
Temperature 298 K
pH 7.4
InChI InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
Note 1 Benzene - 7.16

Sample description:

Compound Type Concentration
4,4-DDT Solute Saturated1
benzene Solvent 100%
TMS Reference 10mM
Show/Hide Spin System Matrix

Spin System Matrix

24 20 21 25 28 26 22 23 27
24 7.034 8.8 0 0 0 0 0 0 0
20 0 7.011 0 0 0 0 0 0 0
21 0 0 7.011 8.8 0 0 0 0 0
25 0 0 0 7.034 0 0 0 0 0
28 0 0 0 0 4.574 0 0 0 0
26 0 0 0 0 0 7.034 8.8 0 0
22 0 0 0 0 0 0 7.011 0 0
23 0 0 0 0 0 0 0 7.011 8.8
27 0 0 0 0 0 0 0 0 7.034

Spectra

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PPM Amplitude Peak Type
0.288058 standard
0.260031 standard
1.00019 standard
1.00024 standard
0.259977 standard
9.125e-06 standard
0.125324 standard
1.0 standard
4.125e-06 standard
0.125817 standard
1.0 standard
2.125e-06 standard
0.126528 standard
1.00001 standard
2.125e-06 standard
0.127267 standard
1.0 standard
1.125e-06 standard
0.128062 standard
1.00001 standard
0.149605 standard
0.0611466 standard
1.00001 standard
0.0609501 standard
0.211903 standard
0.12241 standard
0.999995 standard
1.00002 standard
0.122167 standard
0.258059 standard
0.193934 standard
0.999991 standard
1.00003 standard
0.193954 standard
0.288072 standard
0.259552 standard
1.0002 standard
1.00024 standard
0.259388 standard
0.308863 standard
0.317545 standard
1.00004 standard
0.999854 standard
0.317366 standard
0.324887 standard
0.369441 standard
0.999854 standard
1.00001 standard
0.369471 standard
0.331754 standard
0.391744 standard
1.0 standard
0.999512 standard
0.392112 standard
0.338074 standard
0.414775 standard
1.0 standard
0.999413 standard
0.414485 standard
0.349127 standard
0.455176 standard
1.0 standard
0.999877 standard
0.454668 standard
0.353939 standard
0.472755 standard
0.999883 standard
1.0 standard
0.473402 standard
0.358457 standard
0.489673 standard
1.0 standard
0.999855 standard
0.490077 standard
0.366954 standard
0.521628 standard
1.0 standard
0.999813 standard
0.52093 standard
0.380862 standard
0.574735 standard
1.00001 standard
0.999679 standard
0.5738 standard
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