Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

6-Amino-benzoxazole

Simulation outputs:

InChI=1S/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03158
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
Note 1 None

Sample description:

Compound Type Concentration
6-Amino-benzoxazole 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
11 6.914 8.971 1.836 0
12 0 7.554 0 0
13 0 0 7.099 0
14 0 0 0 8.233

Spectra

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

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PPM Amplitude Peak Type
0.307702 standard
0.310148 standard
0.32425 standard
0.321921 standard
0.618803 standard
0.618801 standard
0.517679 standard
0.494597 standard
1.0 standard
0.204229 standard
0.246409 standard
0.642763 standard
0.82627 standard
0.65266 standard
0.338216 standard
1.0 standard
0.234086 standard
0.271661 standard
0.355259 standard
0.463794 standard
0.708093 standard
0.568723 standard
0.61522 standard
0.392935 standard
1.0 standard
0.251324 standard
0.283859 standard
0.345242 standard
0.413607 standard
0.681182 standard
0.583065 standard
0.593988 standard
0.424816 standard
1.0 standard
0.256907 standard
0.287545 standard
0.341966 standard
0.399455 standard
0.671825 standard
0.585783 standard
0.584506 standard
0.433332 standard
1.0 standard
0.262338 standard
0.29105 standard
0.340059 standard
0.389355 standard
0.665733 standard
0.589311 standard
0.576709 standard
0.440097 standard
1.0 standard
0.28623 standard
0.304302 standard
0.32837 standard
0.347887 standard
0.639767 standard
0.602776 standard
0.541277 standard
0.472256 standard
1.0 standard
0.295289 standard
0.308733 standard
0.324765 standard
0.336181 standard
0.631687 standard
0.60705 standard
0.529468 standard
0.483258 standard
1.0 standard
0.301048 standard
0.31184 standard
0.324014 standard
0.331663 standard
0.630396 standard
0.612108 standard
0.523602 standard
0.489001 standard
1.0 standard
0.306764 standard
0.309137 standard
0.322267 standard
0.327818 standard
0.62386 standard
0.616114 standard
0.519981 standard
0.492358 standard
1.0 standard
0.307703 standard
0.31015 standard
0.324252 standard
0.321923 standard
0.618806 standard
0.618804 standard
0.51768 standard
0.494597 standard
1.0 standard
0.315657 standard
0.314326 standard
0.316614 standard
0.318004 standard
0.615575 standard
0.615573 standard
0.511037 standard
0.501121 standard
1.0 standard
0.313929 standard
0.316329 standard
0.320369 standard
0.31811 standard
0.617216 standard
0.617216 standard
0.506212 standard
0.506211 standard
1.0 standard
0.315835 standard
0.31817 standard
0.318174 standard
0.31584 standard
0.620978 standard
0.620977 standard
0.506156 standard
0.506156 standard
1.0 standard
0.318124 standard
0.32038 standard
0.315537 standard
0.313119 standard
0.615639 standard
0.615638 standard
0.506087 standard
0.506087 standard
1.0 standard
0.317837 standard
0.320104 standard
0.320106 standard
0.31784 standard
0.624916 standard
0.624916 standard
0.506173 standard
0.506172 standard
1.0 standard
0.318115 standard
0.320365 standard
0.315012 standard
0.312582 standard
0.614595 standard
0.614594 standard
0.506072 standard
0.506072 standard
1.0 standard
0.310029 standard
0.312569 standard
0.319229 standard
0.316928 standard
0.623101 standard
0.623101 standard
0.506243 standard
0.506243 standard
1.0 standard
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