Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-(Ethylthio)nicotinic acid

Simulation outputs:

InChI=1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04207
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
Note 1 None

Sample description:

Compound Type Concentration
2-(Ethylthio)nicotinic 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 1.271 -14.0 -14.0 7.631 7.631 0 0 0
14 0 1.271 -14.0 7.631 7.631 0 0 0
15 0 0 1.271 7.631 7.631 0 0 0
16 0 0 0 3.09 -14.0 0 0 0
17 0 0 0 0 3.09 0 0 0
18 0 0 0 0 0 7.215 8.513 5.562
19 0 0 0 0 0 0 7.811 1.756
20 0 0 0 0 0 0 0 8.393

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
0.509791 standard
1.00005 standard
0.510156 standard
0.174226 standard
0.503144 standard
0.502638 standard
0.174709 standard
0.171856 standard
0.187436 standard
0.188681 standard
0.172848 standard
0.212099 standard
0.213679 standard
0.212507 standard
0.210692 standard
0.215225 standard
0.222104 standard
0.220184 standard
0.213551 standard
0.392015 standard
1.0 standard
0.612381 standard
0.21695 standard
0.508957 standard
0.429742 standard
0.117337 standard
0.126659 standard
0.166848 standard
0.24969 standard
0.303761 standard
0.298114 standard
0.344566 standard
0.167917 standard
0.161799 standard
0.286836 standard
0.266783 standard
0.237003 standard
0.21116 standard
0.427073 standard
1.0 standard
0.570172 standard
0.202701 standard
0.504879 standard
0.447 standard
0.134879 standard
0.136453 standard
0.171768 standard
0.223788 standard
0.246596 standard
0.263427 standard
0.287117 standard
0.176261 standard
0.173619 standard
0.253065 standard
0.245355 standard
0.224625 standard
0.2084 standard
0.447326 standard
1.00001 standard
0.553834 standard
0.196283 standard
0.508046 standard
0.46077 standard
0.145011 standard
0.142922 standard
0.173278 standard
0.212682 standard
0.222707 standard
0.248614 standard
0.262229 standard
0.183009 standard
0.180473 standard
0.238392 standard
0.237207 standard
0.219936 standard
0.208772 standard
0.455996 standard
1.00001 standard
0.547969 standard
0.194615 standard
0.507666 standard
0.466672 standard
0.14848 standard
0.145276 standard
0.17563 standard
0.209044 standard
0.215837 standard
0.24345 standard
0.254834 standard
0.185884 standard
0.18371 standard
0.23422 standard
0.234197 standard
0.219357 standard
0.209051 standard
0.461569 standard
1.00001 standard
0.543353 standard
0.192461 standard
0.508288 standard
0.470897 standard
0.151278 standard
0.148499 standard
0.175328 standard
0.207739 standard
0.209795 standard
0.239993 standard
0.248217 standard
0.187951 standard
0.185503 standard
0.228915 standard
0.232039 standard
0.220207 standard
0.211329 standard
0.491347 standard
1.00001 standard
0.525289 standard
0.184233 standard
0.504472 standard
0.493015 standard
0.163263 standard
0.1605 standard
0.178611 standard
0.199063 standard
0.185731 standard
0.225186 standard
0.227189 standard
0.199139 standard
0.196663 standard
0.216144 standard
0.222992 standard
0.221756 standard
0.215177 standard
0.506139 standard
1.00021 standard
0.512083 standard
0.174352 standard
0.497953 standard
0.503981 standard
0.174036 standard
0.166471 standard
0.183276 standard
0.19435 standard
0.178795 standard
0.21842 standard
0.219847 standard
0.204811 standard
0.202901 standard
0.215278 standard
0.221795 standard
0.221699 standard
0.215472 standard
0.509833 standard
1.0 standard
0.509812 standard
0.174316 standard
0.499883 standard
0.504656 standard
0.174474 standard
0.168043 standard
0.184374 standard
0.191735 standard
0.175928 standard
0.21516 standard
0.217242 standard
0.207739 standard
0.205658 standard
0.213493 standard
0.220172 standard
0.220614 standard
0.213931 standard
0.510166 standard
1.0006 standard
0.509574 standard
0.17447 standard
0.500335 standard
0.504556 standard
0.174567 standard
0.169952 standard
0.186365 standard
0.19051 standard
0.174359 standard
0.213171 standard
0.215093 standard
0.208323 standard
0.206486 standard
0.213102 standard
0.220066 standard
0.221557 standard
0.215303 standard
0.509729 standard
1.00005 standard
0.509775 standard
0.174092 standard
0.502816 standard
0.502403 standard
0.174577 standard
0.171719 standard
0.187387 standard
0.188504 standard
0.172305 standard
0.21144 standard
0.213216 standard
0.212278 standard
0.210322 standard
0.21602 standard
0.222283 standard
0.219634 standard
0.21307 standard
0.509633 standard
1.0 standard
0.509291 standard
0.174462 standard
0.502785 standard
0.502644 standard
0.174405 standard
0.171394 standard
0.188253 standard
0.188961 standard
0.172556 standard
0.210871 standard
0.212896 standard
0.208957 standard
0.207123 standard
0.212045 standard
0.219294 standard
0.219205 standard
0.212228 standard
0.510177 standard
1.0 standard
0.510025 standard
0.174492 standard
0.501687 standard
0.502676 standard
0.174666 standard
0.172134 standard
0.187999 standard
0.187997 standard
0.171765 standard
0.211579 standard
0.213475 standard
0.210381 standard
0.20846 standard
0.216077 standard
0.222068 standard
0.222309 standard
0.216493 standard
0.509999 standard
1.0 standard
0.510153 standard
0.174371 standard
0.502095 standard
0.502708 standard
0.174477 standard
0.172248 standard
0.188427 standard
0.188456 standard
0.172206 standard
0.210578 standard
0.212147 standard
0.212088 standard
0.210531 standard
0.214949 standard
0.221335 standard
0.221497 standard
0.214822 standard
0.509671 standard
1.0 standard
0.509604 standard
0.174228 standard
0.502388 standard
0.502368 standard
0.174228 standard
0.172129 standard
0.187719 standard
0.188236 standard
0.171679 standard
0.208759 standard
0.210124 standard
0.210541 standard
0.208485 standard
0.213209 standard
0.219981 standard
0.220132 standard
0.213156 standard
0.509552 standard
1.0 standard
0.509529 standard
0.174297 standard
0.502009 standard
0.502512 standard
0.174228 standard
0.172046 standard
0.188304 standard
0.187957 standard
0.171291 standard
0.208634 standard
0.210419 standard
0.210003 standard
0.208077 standard
0.212786 standard
0.219605 standard
0.219856 standard
0.213119 standard
0.509473 standard
1.0 standard
0.510562 standard
0.174294 standard
0.502246 standard
0.502526 standard
0.174218 standard
0.172044 standard
0.189122 standard
0.188962 standard
0.172152 standard
0.212682 standard
0.214504 standard
0.214302 standard
0.212765 standard
0.213219 standard
0.219568 standard
0.21988 standard
0.213035 standard
0.510585 standard
1.0 standard
0.509261 standard
0.17481 standard
0.502955 standard
0.501888 standard
0.174069 standard
0.172104 standard
0.188158 standard
0.188288 standard
0.172234 standard
0.213384 standard
0.214872 standard
0.215037 standard
0.213242 standard
0.218138 standard
0.224023 standard
0.224217 standard
0.218385 standard
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