Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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4-(Tert-butyl)pyridine

Simulation outputs:

InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.07352
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
Note 1 22,23?20,21
Note 2 overlap with formate

Sample description:

Compound Type Concentration
4-(Tert-butyl)pyridine 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 19 20 21 22 23
11 1.315 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
12 0 1.315 -14.0 0 0 0 0 0 0 0 0 0 0
13 0 0 1.315 0 0 0 0 0 0 0 0 0 0
14 0 0 0 1.315 -14.0 -14.0 0 0 0 0 0 0 0
15 0 0 0 0 1.315 -14.0 0 0 0 0 0 0 0
16 0 0 0 0 0 1.315 0 0 0 0 0 0 0
17 0 0 0 0 0 0 1.315 -14.0 -14.0 0 0 0 0
18 0 0 0 0 0 0 0 1.315 -14.0 0 0 0 0
19 0 0 0 0 0 0 0 0 1.315 0 0 0 0
20 0 0 0 0 0 0 0 0 0 7.543 1.5 6.719 0
21 0 0 0 0 0 0 0 0 0 0 7.543 0 6.719
22 0 0 0 0 0 0 0 0 0 0 0 8.431 1.5
23 0 0 0 0 0 0 0 0 0 0 0 0 8.431

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.0960817 standard
0.0959915 standard
0.0959915 standard
0.0960818 standard
1.0 standard
0.0795613 standard
0.112776 standard
0.112776 standard
0.079562 standard
1.0 standard
0.0849661 standard
0.107285 standard
0.107285 standard
0.0849661 standard
1.0 standard
0.087722 standard
0.104507 standard
0.104507 standard
0.087722 standard
1.0 standard
0.0886682 standard
0.103603 standard
0.103603 standard
0.0886682 standard
1.0 standard
0.0893381 standard
0.102873 standard
0.102873 standard
0.0893381 standard
1.0 standard
0.0925744 standard
0.0996649 standard
0.0996649 standard
0.0925744 standard
1.0 standard
0.0954698 standard
0.0970982 standard
0.0970982 standard
0.0954698 standard
1.0 standard
0.0959803 standard
0.0960878 standard
0.0960878 standard
0.0959803 standard
1.0 standard
0.096391 standard
0.0960819 standard
0.0960819 standard
0.096391 standard
1.0 standard
0.0960818 standard
0.0959924 standard
0.0959924 standard
0.0960818 standard
1.0 standard
0.0961239 standard
0.0961239 standard
0.0961239 standard
0.0961239 standard
1.0 standard
0.0966431 standard
0.0960857 standard
0.0960857 standard
0.0966431 standard
1.0 standard
0.0960009 standard
0.0960009 standard
0.0960009 standard
0.0960009 standard
1.0 standard
0.0963451 standard
0.096213 standard
0.096213 standard
0.0963451 standard
1.0 standard
0.0958029 standard
0.0964787 standard
0.0964787 standard
0.0958029 standard
1.0 standard
0.0960692 standard
0.0960692 standard
0.0960692 standard
0.0960692 standard
1.0 standard
0.0963167 standard
0.0963167 standard
0.0963167 standard
0.0963167 standard
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