Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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3-Acetyl-2,4-dimethylpyrrole

Simulation outputs:

InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02819
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
Note 1 11,12,13?14,15,16?17,18,19

Sample description:

Compound Type Concentration
3-Acetyl-2,4-dimethylpyrrole Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

11 12 13 14 15 16 17 18 19 20
11 2.46 -14.0 -14.0 0 0 0 0 0 0 0
12 0 2.46 -14.0 0 0 0 0 0 0 0
13 0 0 2.46 0 0 0 0 0 0 0
14 0 0 0 2.456 -14.0 -14.0 0 0 0 0
15 0 0 0 0 2.456 -14.0 0 0 0 0
16 0 0 0 0 0 2.456 0 0 0 0
17 0 0 0 0 0 0 2.218 -14.0 -14.0 0
18 0 0 0 0 0 0 0 2.218 -14.0 0
19 0 0 0 0 0 0 0 0 2.218 0
20 0 0 0 0 0 0 0 0 0 6.532

Spectra

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PPM Amplitude Peak Type
0.844833 standard
1.0002 standard
1.00007 standard
0.281584 standard
0.511375 standard
1.0 standard
0.166911 standard
0.509893 standard
1.0 standard
0.168364 standard
0.512663 standard
1.0 standard
0.169977 standard
0.515015 standard
1.0 standard
0.170802 standard
0.517658 standard
1.0 standard
0.171879 standard
0.564283 standard
1.0 standard
0.187933 standard
0.643858 standard
1.0 standard
0.214383 standard
0.735435 standard
1.00012 standard
1.00011 standard
0.245067 standard
0.799863 standard
0.999786 standard
1.0003 standard
0.266322 standard
0.844539 standard
1.0002 standard
0.999643 standard
0.28163 standard
0.876742 standard
0.999146 standard
1.00028 standard
0.292298 standard
0.890386 standard
1.00085 standard
1.00049 standard
0.296764 standard
0.900679 standard
0.99878 standard
1.00108 standard
0.300147 standard
0.92019 standard
1.00059 standard
1.00053 standard
0.305045 standard
0.925484 standard
0.999237 standard
1.00045 standard
0.308483 standard
0.931436 standard
1.00034 standard
1.00015 standard
0.311473 standard
0.957616 standard
0.999533 standard
1.00008 standard
0.318814 standard
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