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)

Sinapic-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 0.01620
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 23?24

Sample description:

Compound Type Concentration
sinapic acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

17 18 19 25 26 20 21 22 23 24
17 3.814 -11.5 -11.5 0 0 0 0 0 0 0
18 0 3.814 -11.5 0 0 0 0 0 0 0
19 0 0 3.814 0 0 0 0 0 0 0
25 0 0 0 6.71 2.554 0 0 0 0.452 0
26 0 0 0 0 6.709 0 0 0 1.093 0
20 0 0 0 0 0 3.814 -11.5 -11.5 0 0
21 0 0 0 0 0 0 3.814 -11.5 0 0
22 0 0 0 0 0 0 0 3.814 0 0
23 0 0 0 0 0 0 0 0 7.192 16.423
24 0 0 0 0 0 0 0 0 0 6.301

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.080746 standard
0.086876 standard
0.286834 standard
0.0701203 standard
0.064508 standard
1.0 standard
0.0494563 standard
0.12225 standard
0.295584 standard
0.099332 standard
0.0406341 standard
1.0 standard
0.0599464 standard
0.10943 standard
0.292319 standard
0.0888161 standard
0.0483382 standard
1.0 standard
0.0656131 standard
0.103299 standard
0.291439 standard
0.0832972 standard
0.052872 standard
1.0 standard
0.067655 standard
0.101268 standard
0.290765 standard
0.0818151 standard
0.054013 standard
1.0 standard
0.0691106 standard
0.099368 standard
0.290849 standard
0.080325 standard
0.0557258 standard
1.0 standard
0.076386 standard
0.091703 standard
0.28991 standard
0.0741481 standard
0.0615578 standard
1.0 standard
0.078919 standard
0.08915 standard
0.289762 standard
0.0718216 standard
0.0635955 standard
1.0 standard
0.079993 standard
0.087652 standard
0.28912 standard
0.0705657 standard
0.064889 standard
1.0 standard
0.080747 standard
0.086875 standard
0.286808 standard
0.0701133 standard
0.0651089 standard
1.0 standard
0.081603 standard
0.08623 standard
0.290919 standard
0.0694713 standard
0.0659073 standard
1.0 standard
0.082179 standard
0.085065 standard
0.286302 standard
0.0676811 standard
0.066432 standard
1.0 standard
0.082788 standard
0.084832 standard
0.287225 standard
0.0679506 standard
0.067439 standard
1.0 standard
0.082856 standard
0.084772 standard
0.285577 standard
0.0674 standard
0.066227 standard
1.0 standard
0.082972 standard
0.084676 standard
0.288713 standard
0.0681983 standard
0.066001 standard
1.0 standard
0.08383 standard
0.08383 standard
0.288571 standard
0.067739 standard
0.068029 standard
1.0 standard
0.083836 standard
0.083836 standard
0.284543 standard
0.0670369 standard
0.0670369 standard
1.0 standard
0.08386 standard
0.083861 standard
0.287023 standard
0.0677938 standard
0.067405 standard
1.0 standard
0.083915 standard
0.083915 standard
0.284498 standard
0.067031 standard
0.0675731 standard
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