Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

1-(3-Methylpyrazin-2-yl)ethan-1-one

Simulation outputs:

InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03363
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
Note 1 11,12,13?14,15,16
Note 2 17?18

Sample description:

Compound Type Concentration
1-(3-Methylpyrazin-2-yl)ethan-1-one Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14 15 16 17 18
11 2.704 -14.0 -14.0 0 0 0 0 0
12 0 2.704 -14.0 0 0 0 0 0
13 0 0 2.704 0 0 0 0 0
14 0 0 0 2.728 -14.0 -14.0 0 0
15 0 0 0 0 2.728 -14.0 0 0
16 0 0 0 0 0 2.728 0 0
17 0 0 0 0 0 0 8.642 1.604
18 0 0 0 0 0 0 0 8.57

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
0.999245 standard
0.212549 standard
0.217208 standard
0.220941 standard
0.216116 standard
1.0 standard
0.212536 standard
0.212446 standard
1.0 standard
0.999869 standard
0.207876 standard
0.208089 standard
1.0 standard
0.999162 standard
0.212208 standard
0.211957 standard
1.00001 standard
0.999945 standard
0.214441 standard
0.214247 standard
1.00001 standard
0.999504 standard
0.216028 standard
0.21594 standard
0.998738 standard
1.00007 standard
0.197689 standard
0.220519 standard
0.221211 standard
0.198643 standard
1.00001 standard
0.9998 standard
0.20533 standard
0.220363 standard
0.220191 standard
0.205105 standard
0.99946 standard
1.0 standard
0.210059 standard
0.219797 standard
0.217948 standard
0.207947 standard
1.0 standard
0.999221 standard
0.212439 standard
0.218891 standard
0.219078 standard
0.212707 standard
0.999799 standard
1.0 standard
0.212997 standard
0.217555 standard
0.220656 standard
0.216311 standard
1.0 standard
0.999762 standard
0.214549 standard
0.216806 standard
0.213891 standard
0.211351 standard
0.999693 standard
1.0 standard
0.216823 standard
0.218725 standard
0.21486 standard
0.213045 standard
0.999542 standard
1.0 standard
0.211609 standard
0.21273 standard
0.216804 standard
0.216067 standard
1.0 standard
0.99997 standard
0.215177 standard
0.215943 standard
0.215703 standard
0.215208 standard
1.0 standard
0.999517 standard
0.216059 standard
0.215969 standard
0.2162 standard
0.215688 standard
0.999915 standard
1.0 standard
0.216406 standard
0.216412 standard
0.216924 standard
0.2168 standard
0.999601 standard
1.0 standard
0.212231 standard
0.212785 standard
0.219055 standard
0.218829 standard
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