Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2-(4-Hydroxyphenyl)acetamide

Simulation outputs:

InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01343
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11)
Note 1 12,13?14,15

Sample description:

Compound Type Concentration
2-(4-Hydroxyphenyl)acetamide 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

12 13 14 15 16 17
12 6.883 1.5 8.16 0 0 0
13 0 6.883 0 8.16 0 0
14 0 0 7.202 1.5 0 0
15 0 0 0 7.202 0 0
16 0 0 0 0 3.531 -14.0
17 0 0 0 0 0 3.531

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
0.433259 standard
0.468188 standard
0.467589 standard
0.431214 standard
1.0 standard
0.227467 standard
0.716705 standard
0.716697 standard
0.227465 standard
1.0 standard
0.287162 standard
0.625325 standard
0.625321 standard
0.287152 standard
1.0 standard
0.32321 standard
0.580342 standard
0.580236 standard
0.323075 standard
1.0 standard
0.336113 standard
0.564647 standard
0.564644 standard
0.336177 standard
1.0 standard
0.347072 standard
0.553961 standard
0.553824 standard
0.347059 standard
1.0 standard
0.39683 standard
0.502691 standard
0.50269 standard
0.39683 standard
1.0 standard
0.414387 standard
0.485375 standard
0.486496 standard
0.414359 standard
1.0 standard
0.422448 standard
0.477432 standard
0.477462 standard
0.422879 standard
1.0 standard
0.428284 standard
0.472038 standard
0.471494 standard
0.428276 standard
1.0 standard
0.43326 standard
0.468189 standard
0.467591 standard
0.431216 standard
1.0 standard
0.438707 standard
0.462475 standard
0.460474 standard
0.439186 standard
1.0 standard
0.441558 standard
0.459485 standard
0.459547 standard
0.438956 standard
1.0 standard
0.439725 standard
0.460416 standard
0.460605 standard
0.44204 standard
1.0 standard
0.441815 standard
0.455734 standard
0.455734 standard
0.441815 standard
1.0 standard
0.447879 standard
0.452877 standard
0.450352 standard
0.44765 standard
1.0 standard
0.449164 standard
0.453915 standard
0.454003 standard
0.445662 standard
1.0 standard
0.452225 standard
0.448146 standard
0.452737 standard
0.452111 standard
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