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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pKa (R. Williams)

1H NMR (Hans J. Reich)

Sinapinic-acid

Simulation outputs:

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01435
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Note 1 None

Sample description:

Compound Type Concentration
sinapinic acid Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

17 18 19 25 26 20 21 22 23 24
17 3.802 -11.5 -11.5 0 0 0 0 0 0 0
18 0 3.802 -11.5 0 0 0 0 0 0 0
19 0 0 3.802 0 0 0 0 0 0 0
25 0 0 0 6.992 0 0 0 0 0 0
26 0 0 0 0 6.992 0 0 0 0 0
20 0 0 0 0 0 3.802 -11.5 -11.5 0 0
21 0 0 0 0 0 0 3.802 -11.5 0 0
22 0 0 0 0 0 0 0 3.802 0 0
23 0 0 0 0 0 0 0 0 7.499 16.182
24 0 0 0 0 0 0 0 0 0 6.423

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
0.081158 standard
0.086151 standard
0.33334 standard
0.086154 standard
0.08116 standard
1.0 standard
0.054895 standard
0.114338 standard
0.334516 standard
0.114811 standard
0.0548821 standard
1.0 standard
0.063708 standard
0.104366 standard
0.33376 standard
0.104508 standard
0.063717 standard
1.0 standard
0.068462 standard
0.099258 standard
0.333555 standard
0.099322 standard
0.068472 standard
1.0 standard
0.07009 standard
0.097539 standard
0.333505 standard
0.097586 standard
0.070099 standard
1.0 standard
0.071405 standard
0.096159 standard
0.333471 standard
0.096195 standard
0.071414 standard
1.0 standard
0.077455 standard
0.089912 standard
0.333367 standard
0.089918 standard
0.077458 standard
1.0 standard
0.079507 standard
0.087822 standard
0.333349 standard
0.087825 standard
0.079509 standard
1.0 standard
0.080539 standard
0.086778 standard
0.333343 standard
0.086779 standard
0.08054 standard
1.0 standard
0.081158 standard
0.08615 standard
0.33334 standard
0.086153 standard
0.081161 standard
1.0 standard
0.081574 standard
0.085734 standard
0.333338 standard
0.085735 standard
0.081574 standard
1.0 standard
0.08187 standard
0.085437 standard
0.333337 standard
0.085437 standard
0.081871 standard
1.0 standard
0.081987 standard
0.085316 standard
0.333336 standard
0.085319 standard
0.08199 standard
1.0 standard
0.083652 standard
0.083652 standard
0.333336 standard
0.083653 standard
0.083653 standard
1.0 standard
0.083653 standard
0.083653 standard
0.333336 standard
0.08365 standard
0.08365 standard
1.0 standard
0.083651 standard
0.083651 standard
0.333335 standard
0.083651 standard
0.083651 standard
1.0 standard
0.083652 standard
0.083652 standard
0.333335 standard
0.083649 standard
0.083649 standard
1.0 standard
0.083649 standard
0.083649 standard
0.333335 standard
0.083653 standard
0.083653 standard
1.0 standard
0.083654 standard
0.083654 standard
0.333335 standard
0.083654 standard
0.083654 standard
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