Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Octamethylcyclotetrasiloxane

Simulation outputs:

InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02553
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3
Note 1 None

Sample description:

Compound Type Concentration
octamethylcyclotetrasiloxane Solute 100mM
CDCl3 Solvent 100%
TMS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
17 0.095 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0.095 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20 0 0 0 0.095 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21 0 0 0 0 0.095 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22 0 0 0 0 0 0.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23 0 0 0 0 0 0 0.095 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0.095 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25 0 0 0 0 0 0 0 0 0.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0.095 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0
27 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 0 0 0 0 0 0 0 0 0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0.095 0 0 0 0 0 0 0 0 0 0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 -14.0 0 0 0 0 0 0 0 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 0 0 0 0 0 0 0 0 0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 0 0 0 0 0 0 0 0 0
32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 -14.0 0 0 0 0 0 0
33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 0 0 0 0 0 0
34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 0 0 0 0 0 0
35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 -14.0 0 0 0
36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 0 0 0
37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 0 0 0
38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0 -14.0
39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095 -14.0
40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.095

Spectra

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PPM Amplitude Peak Type
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
0.0952113 1.0 standard
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