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)

Cyclohexane

Simulation outputs:

InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00484
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
Note 1 None

Sample description:

Compound Type Concentration
cyclohexane Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

7 8 9 10 13 14 17 18 15 16 11 12
7 1.427 -13.0 7.1 7.1 0 0 0 0 0 0 7.1 7.1
8 0 1.427 7.1 7.1 0 0 0 0 0 0 7.1 7.1
9 0 0 1.427 -13.0 7.1 7.1 0 0 0 0 0 0
10 0 0 0 1.427 7.1 7.1 0 0 0 0 0 0
13 0 0 0 0 1.427 -13.0 7.1 7.1 0 0 0 0
14 0 0 0 0 0 1.427 7.1 7.1 0 0 0 0
17 0 0 0 0 0 0 1.427 -13.0 7.1 7.1 0 0
18 0 0 0 0 0 0 0 1.427 7.1 7.1 0 0
15 0 0 0 0 0 0 0 0 1.427 -13.0 7.1 7.1
16 0 0 0 0 0 0 0 0 0 1.427 7.1 7.1
11 0 0 0 0 0 0 0 0 0 0 1.427 -13.0
12 0 0 0 0 0 0 0 0 0 0 0 1.427

Spectra

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

Help

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PPM Amplitude Peak Type
1.25088 0.000330125 standard
1.42709 1.0 standard
1.60398 0.000330125 standard
1.42709 1.0 standard
3.64028 0.000277125 standard
0.0534042 0.000348125 standard
1.42709 1.0 standard
2.89985 0.000307125 standard
0.325472 0.000317125 standard
1.42709 1.0 standard
2.53277 0.000317125 standard
0.447372 0.000320125 standard
1.42709 1.0 standard
2.40948 0.000320125 standard
0.545567 0.000322125 standard
1.42709 1.0 standard
2.31138 0.000322125 standard
0.986748 0.000328125 standard
1.42709 1.0 standard
1.86961 0.000328125 standard
1.13305 0.000330125 standard
1.42709 1.0 standard
1.72147 0.00033 standard
1.20664 0.000330125 standard
1.42709 1.0 standard
1.64812 0.000330125 standard
1.25078 0.000330125 standard
1.42709 1.0 standard
1.60398 0.000330125 standard
1.28014 0.000330125 standard
1.42709 1.0 standard
1.57453 0.000330125 standard
1.30097 0.000331125 standard
1.42709 1.0 standard
1.5535 0.000330125 standard
1.3094 0.000331125 standard
1.42709 1.0 standard
1.54507 0.000330125 standard
1.31694 0.000330125 standard
1.42709 1.0 standard
1.53763 0.000330125 standard
1.32899 0.000331 standard
1.42709 1.0 standard
1.52518 0.000331 standard
1.3343 0.000330125 standard
1.42709 1.0 standard
1.52017 0.000330125 standard
1.33896 0.000330125 standard
1.42709 1.0 standard
1.51551 0.000330125 standard
1.34689 0.000330125 standard
1.42709 1.0 standard
1.50748 0.000330125 standard
1.35919 0.000331125 standard
1.42709 1.0 standard
1.49498 0.000331125 standard
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