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)

1-(5-Fluoro-2-hydroxyphenyl)ethan-1-one

Simulation outputs:

InChI=1S/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04850
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
Note 1 None
Additional coupling constants
Spin Coupling constant
15 10.918
16 4.253
17 8.743

Sample description:

Compound Type Concentration
1-(5-Fluoro-2-hydroxyphenyl)ethan-1-one 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 2.66 -14.0 -14.0 0 0 0
13 0 2.66 -14.0 0 0 0
14 0 0 2.66 0 0 0
15 0 0 0 7.369 9.763 3.35
16 0 0 0 0 6.995 0
17 0 0 0 0 0 7.679

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
0.113748 standard
0.11704 standard
0.121085 standard
0.118563 standard
0.0618858 standard
0.0647312 standard
0.0961253 standard
0.0934162 standard
0.0600263 standard
0.0593101 standard
0.12232 standard
0.125334 standard
0.125234 standard
0.122418 standard
1.0 standard
0.00964712 standard
0.0675191 standard
0.0775043 standard
0.124 standard
0.153867 standard
0.127896 standard
0.0587761 standard
0.0974241 standard
0.108278 standard
0.128639 standard
0.105 standard
0.0793162 standard
0.13598 standard
0.10015 standard
1.0 standard
0.00768212 standard
0.0818195 standard
0.08867 standard
0.124094 standard
0.126323 standard
0.0512611 standard
0.0708414 standard
0.0858496 standard
0.0415591 standard
0.090115 standard
0.0927262 standard
0.17302 standard
0.111286 standard
0.131266 standard
0.106826 standard
1.0 standard
0.00558013 standard
0.088456 standard
0.0942052 standard
0.122451 standard
0.122572 standard
0.0334981 standard
0.0615812 standard
0.0780841 standard
0.0887422 standard
0.0894434 standard
0.038468 standard
0.0561635 standard
0.127571 standard
0.111374 standard
0.129152 standard
0.109344 standard
1.0 standard
0.00472213 standard
0.0907155 standard
0.0961442 standard
0.121748 standard
0.121495 standard
0.030373 standard
0.0603806 standard
0.0756393 standard
0.0882194 standard
0.088818 standard
0.0392933 standard
0.0539132 standard
0.125837 standard
0.112114 standard
0.128173 standard
0.110072 standard
1.0 standard
0.00397712 standard
0.0924809 standard
0.097687 standard
0.121204 standard
0.120689 standard
0.0282533 standard
0.0594837 standard
0.0736478 standard
0.088059 standard
0.0882505 standard
0.0402688 standard
0.053002 standard
0.124733 standard
0.113026 standard
0.127373 standard
0.110673 standard
1.0 standard
0.00420913 standard
0.103994 standard
0.10805 standard
0.120715 standard
0.11907 standard
0.05944 standard
0.0678752 standard
0.0903016 standard
0.0897202 standard
0.0498182 standard
0.0553337 standard
0.122889 standard
0.118419 standard
0.125891 standard
0.11587 standard
1.0 standard
0.108658 standard
0.112354 standard
0.120968 standard
0.118911 standard
0.0605576 standard
0.0661042 standard
0.0930704 standard
0.0911573 standard
0.0542573 standard
0.0571925 standard
0.122226 standard
0.121151 standard
0.125192 standard
0.118448 standard
1.0 standard
0.11108 standard
0.114593 standard
0.12112 standard
0.118847 standard
0.0611604 standard
0.0652616 standard
0.0946063 standard
0.0926014 standard
0.056911 standard
0.0576371 standard
0.121624 standard
0.123088 standard
0.124479 standard
0.12028 standard
1.0 standard
0.11253 standard
0.115921 standard
0.121199 standard
0.118807 standard
0.0614224 standard
0.064882 standard
0.0956445 standard
0.0928052 standard
0.058369 standard
0.0584737 standard
0.121576 standard
0.123669 standard
0.124448 standard
0.120832 standard
1.0 standard
0.113733 standard
0.117028 standard
0.12107 standard
0.118549 standard
0.0618771 standard
0.0647221 standard
0.0961074 standard
0.0933961 standard
0.0599923 standard
0.0592994 standard
0.122303 standard
0.125316 standard
0.125216 standard
0.122401 standard
1.0 standard
0.114446 standard
0.117755 standard
0.121208 standard
0.118588 standard
0.0620438 standard
0.064706 standard
0.0958486 standard
0.0933946 standard
0.0606141 standard
0.05982 standard
0.122209 standard
0.125184 standard
0.125183 standard
0.122209 standard
1.0 standard
0.114686 standard
0.117823 standard
0.121108 standard
0.118552 standard
0.0619992 standard
0.0646038 standard
0.0962714 standard
0.0940257 standard
0.0608872 standard
0.0599334 standard
0.122481 standard
0.125378 standard
0.125376 standard
0.122481 standard
1.0 standard
0.115471 standard
0.11859 standard
0.120815 standard
0.118105 standard
0.0617804 standard
0.0640901 standard
0.0964684 standard
0.0949595 standard
0.061665 standard
0.0603777 standard
0.122176 standard
0.125166 standard
0.125165 standard
0.122175 standard
1.0 standard
0.115849 standard
0.118964 standard
0.120972 standard
0.118164 standard
0.0616424 standard
0.0638059 standard
0.095308 standard
0.0941871 standard
0.0617803 standard
0.0604118 standard
0.122734 standard
0.125562 standard
0.125562 standard
0.122734 standard
1.0 standard
0.116417 standard
0.119488 standard
0.120691 standard
0.117774 standard
0.0616635 standard
0.0635213 standard
0.0974229 standard
0.0968481 standard
0.0624246 standard
0.0609435 standard
0.122754 standard
0.125569 standard
0.12557 standard
0.122752 standard
1.0 standard
0.116492 standard
0.119422 standard
0.120566 standard
0.11777 standard
0.0614865 standard
0.0633842 standard
0.0974285 standard
0.0968972 standard
0.0623408 standard
0.0607889 standard
0.122889 standard
0.125661 standard
0.125673 standard
0.122876 standard
1.0 standard
0.117194 standard
0.120135 standard
0.120674 standard
0.117788 standard
0.0615385 standard
0.0633929 standard
0.0972456 standard
0.097032 standard
0.0629397 standard
0.0612246 standard
0.122454 standard
0.125355 standard
0.125355 standard
0.122454 standard
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