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)

3-(4-Hydroxyphenyl)propionic acid

Simulation outputs:

InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02379
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
Note 1 15,16?19,20
Note 2 17,18?13,14

Sample description:

Compound Type Concentration
3-(4-Hydroxyphenyl)propionic acid 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

13 14 15 16 17 18 19 20
13 6.834 1.5 0 0 8.446 0 0 0
14 0 6.834 0 0 0 8.446 0 0
15 0 0 2.427 -14.0 0 0 8.119 8.119
16 0 0 0 2.427 0 0 8.119 8.119
17 0 0 0 0 7.167 1.5 0 0
18 0 0 0 0 0 7.167 0 0
19 0 0 0 0 0 0 2.797 -14.0
20 0 0 0 0 0 0 0 2.797

Spectra

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PPM Amplitude Peak Type
0.47421 standard
0.991708 standard
0.54558 standard
0.545465 standard
1.00018 standard
0.474313 standard
0.826521 standard
0.884326 standard
0.886276 standard
0.825733 standard
0.0642173 standard
0.152734 standard
0.554732 standard
0.682075 standard
0.682061 standard
0.5547 standard
0.15288 standard
0.064262 standard
0.305159 standard
1.0 standard
0.999279 standard
0.305305 standard
0.110448 standard
0.153514 standard
0.173803 standard
0.570052 standard
0.585196 standard
0.585204 standard
0.570745 standard
0.173814 standard
0.153581 standard
0.110474 standard
0.44887 standard
0.99984 standard
1.0 standard
0.44881 standard
0.153366 standard
0.184099 standard
0.261944 standard
0.60391 standard
0.551942 standard
0.550752 standard
0.604922 standard
0.262166 standard
0.184026 standard
0.153237 standard
0.548463 standard
0.999851 standard
1.0 standard
0.548193 standard
0.17326 standard
0.199853 standard
0.624089 standard
0.544292 standard
0.545726 standard
0.624216 standard
0.199888 standard
0.173281 standard
0.586371 standard
1.0 standard
0.999322 standard
0.585941 standard
0.192711 standard
0.215271 standard
0.64771 standard
0.543943 standard
0.542176 standard
0.647704 standard
0.215076 standard
0.192404 standard
0.619035 standard
1.0 standard
0.99995 standard
0.618485 standard
0.358847 standard
0.874839 standard
0.583996 standard
0.580246 standard
0.87754 standard
0.361478 standard
0.784071 standard
1.00004 standard
0.999329 standard
0.783664 standard
0.441926 standard
0.995487 standard
0.597102 standard
0.592681 standard
1.00011 standard
0.442014 standard
0.840621 standard
0.991082 standard
0.992784 standard
0.841072 standard
0.457246 standard
0.995393 standard
0.568374 standard
0.572714 standard
1.00023 standard
0.461074 standard
0.82971 standard
0.936673 standard
0.935177 standard
0.828046 standard
0.468104 standard
0.991976 standard
0.553721 standard
0.553618 standard
1.00011 standard
0.464094 standard
0.825981 standard
0.899252 standard
0.899026 standard
0.827625 standard
0.474283 standard
0.991709 standard
0.545665 standard
0.54555 standard
1.00018 standard
0.474386 standard
0.825617 standard
0.8859 standard
0.88614 standard
0.823707 standard
0.478601 standard
0.996486 standard
0.539661 standard
0.543953 standard
1.0003 standard
0.482508 standard
0.839223 standard
0.865942 standard
0.865947 standard
0.839344 standard
0.480354 standard
0.996219 standard
0.540478 standard
0.54055 standard
1.00126 standard
0.484852 standard
0.837581 standard
0.86298 standard
0.867393 standard
0.842412 standard
0.495229 standard
0.996926 standard
0.525054 standard
0.524828 standard
1.00034 standard
0.491575 standard
0.839945 standard
0.864803 standard
0.859204 standard
0.834413 standard
0.495501 standard
0.994801 standard
0.52034 standard
0.525228 standard
1.0 standard
0.495406 standard
0.839673 standard
0.854833 standard
0.84847 standard
0.840814 standard
0.495586 standard
1.0 standard
0.5238 standard
0.5238 standard
1.0 standard
0.495586 standard
0.839846 standard
0.849705 standard
0.845297 standard
0.844446 standard
0.49521 standard
0.9975 standard
0.521964 standard
0.522062 standard
1.0006 standard
0.498802 standard
0.846237 standard
0.844348 standard
0.851046 standard
0.841159 standard
0.509267 standard
1.00386 standard
0.513417 standard
0.513417 standard
1.00386 standard
0.509267 standard
0.850662 standard
0.851086 standard
0.844252 standard
0.843752 standard
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