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)

Methyl-4-coumarate

Simulation outputs:

InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01072
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
Note 1 17,18?20,21
Note 2 19?22

Sample description:

Compound Type Concentration
Methyl-4-coumarate Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 19 22 17 20 21 18
14 3.693 -11.5 -11.5 0 0 0 0 0 0
15 0 3.693 -11.5 0 0 0 0 0 0
16 0 0 3.693 0 0 0 0 0 0
19 0 0 0 6.4 16.086 0 0 0 0
22 0 0 0 0 7.567 0 0 0 0
17 0 0 0 0 0 7.554 8.429 0 2.449
20 0 0 0 0 0 0 6.793 2.449 0
21 0 0 0 0 0 0 0 6.793 8.429
18 0 0 0 0 0 0 0 0 7.555

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
0.208101 standard
0.214694 standard
0.330049 standard
0.335333 standard
0.0510121 standard
0.0561892 standard
0.352816 standard
0.296801 standard
0.333672 standard
0.05257 standard
0.211367 standard
1.0 standard
0.143958 standard
0.295581 standard
0.254938 standard
0.422908 standard
0.0783041 standard
0.356281 standard
0.446793 standard
0.11607 standard
0.249909 standard
0.0549311 standard
0.153233 standard
1.0 standard
0.16526 standard
0.260858 standard
0.276703 standard
0.39253 standard
0.0665992 standard
0.323268 standard
0.415423 standard
0.280526 standard
0.175928 standard
5.125e-06 standard
1.0 standard
0.17627 standard
0.248038 standard
0.0442891 standard
0.290463 standard
0.378383 standard
0.0616921 standard
0.307166 standard
0.402619 standard
0.295141 standard
0.0637751 standard
0.187055 standard
1.0 standard
0.180025 standard
0.243933 standard
0.0447952 standard
0.295265 standard
0.373674 standard
0.0601811 standard
0.302577 standard
0.399124 standard
0.300036 standard
0.063478 standard
0.190625 standard
1.0 standard
0.183076 standard
0.240675 standard
0.0451131 standard
0.299061 standard
0.369899 standard
0.0590351 standard
0.299532 standard
0.396783 standard
0.303824 standard
0.0629842 standard
0.193435 standard
1.0 standard
0.197915 standard
0.226723 standard
0.0470114 standard
0.316974 standard
0.352959 standard
0.0539701 standard
0.430545 standard
0.321029 standard
0.0572084 standard
0.205337 standard
1.0 standard
0.202147 standard
0.221323 standard
0.0481881 standard
0.321996 standard
0.346511 standard
0.0520802 standard
0.566625 standard
0.325253 standard
0.0540212 standard
0.207542 standard
1.0 standard
0.204985 standard
0.21828 standard
0.0479206 standard
0.328685 standard
0.338008 standard
0.0518485 standard
0.059397 standard
0.400362 standard
0.371505 standard
0.332439 standard
0.0526687 standard
0.209148 standard
1.0 standard
0.208101 standard
0.214693 standard
0.330038 standard
0.335319 standard
0.050993 standard
0.0561673 standard
0.352789 standard
0.296764 standard
0.333656 standard
0.05255 standard
0.211366 standard
1.0 standard
0.210254 standard
0.212671 standard
0.332 standard
0.331159 standard
0.0535691 standard
0.338523 standard
0.25206 standard
0.33718 standard
0.212914 standard
1.0 standard
0.211544 standard
0.211545 standard
0.330313 standard
0.330473 standard
0.053009 standard
0.33404 standard
0.257765 standard
0.178093 standard
0.340435 standard
0.213755 standard
1.0 standard
0.211206 standard
0.211207 standard
0.328779 standard
0.328779 standard
0.330674 standard
0.282317 standard
0.344821 standard
0.213251 standard
1.0 standard
0.211204 standard
0.211205 standard
0.329286 standard
0.328363 standard
0.328455 standard
0.328037 standard
0.355192 standard
0.21309 standard
1.0 standard
0.211207 standard
0.211207 standard
0.327672 standard
0.327119 standard
0.325995 standard
0.439782 standard
0.212813 standard
1.0 standard
0.211204 standard
0.211204 standard
0.326635 standard
0.326635 standard
0.324188 standard
0.526675 standard
0.212699 standard
1.0 standard
0.211207 standard
0.211207 standard
0.325796 standard
0.326744 standard
0.322485 standard
0.490458 standard
0.212597 standard
1.0 standard
0.211202 standard
0.211202 standard
0.324725 standard
0.324033 standard
0.320581 standard
0.356145 standard
0.287523 standard
0.212433 standard
1.0 standard
0.211213 standard
0.211213 standard
0.322897 standard
0.322306 standard
0.30835 standard
0.320854 standard
0.235968 standard
0.212162 standard
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