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-(4-Phenylpiperazino)ethan-1-one

Simulation outputs:

InChI=1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05578
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
Note 1 28,29,30,31?24,25,26,27

Sample description:

Compound Type Concentration
1-(4-Phenylpiperazino)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

16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
16 2.17 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
17 0 2.17 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 2.17 0 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 7.081 8.195 8.195 0 0 0 0 0 0 0 0 0 0
20 0 0 0 0 7.403 1.5 8.141 0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 7.403 0 8.141 0 0 0 0 0 0 0 0
22 0 0 0 0 0 0 7.154 1.5 0 0 0 0 0 0 0 0
23 0 0 0 0 0 0 0 7.154 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 3.74 -14.0 0 0 5.4 5.4 0 0
25 0 0 0 0 0 0 0 0 0 3.74 0 0 5.4 5.4 0 0
26 0 0 0 0 0 0 0 0 0 0 3.722 -14.0 0 0 5.4 5.4
27 0 0 0 0 0 0 0 0 0 0 0 3.722 0 0 5.4 5.4
28 0 0 0 0 0 0 0 0 0 0 0 0 3.179 -14.0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 3.179 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.237 -14.0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.237

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
0.178789 standard
0.343916 standard
0.180019 standard
0.178568 standard
0.343487 standard
0.180246 standard
0.182338 standard
0.352027 standard
0.356826 standard
0.352149 standard
0.181448 standard
0.0810443 standard
0.166461 standard
0.092472 standard
0.269751 standard
0.298364 standard
0.158029 standard
0.280555 standard
0.132715 standard
1.0 standard
0.138914 standard
0.36739 standard
0.333603 standard
0.325109 standard
0.306261 standard
0.460944 standard
0.46871 standard
0.1596 standard
0.0223731 standard
0.0259681 standard
0.118719 standard
0.150298 standard
0.624809 standard
0.479069 standard
0.124103 standard
0.134302 standard
0.0334161 standard
0.0276741 standard
1.0 standard
0.128845 standard
0.340809 standard
0.365002 standard
0.243875 standard
0.384961 standard
0.492666 standard
0.201035 standard
0.0347631 standard
0.172781 standard
0.451249 standard
0.283253 standard
0.143779 standard
0.0422342 standard
0.0434041 standard
1.0 standard
0.140156 standard
0.409162 standard
0.473138 standard
0.224526 standard
0.320883 standard
0.469499 standard
0.202694 standard
0.045621 standard
0.122995 standard
0.207169 standard
0.229042 standard
0.392144 standard
0.23895 standard
0.151272 standard
0.160332 standard
0.0573833 standard
1.0 standard
0.144139 standard
0.439912 standard
0.507444 standard
0.219174 standard
0.289146 standard
0.297327 standard
0.443337 standard
0.196496 standard
0.0496365 standard
0.125374 standard
0.212471 standard
0.18928 standard
0.377283 standard
0.228174 standard
0.180203 standard
0.0642374 standard
1.0 standard
0.147811 standard
0.441796 standard
0.497767 standard
0.215121 standard
0.269724 standard
0.282611 standard
0.417206 standard
0.424226 standard
0.195267 standard
0.187519 standard
0.053011 standard
0.127841 standard
0.216159 standard
0.173458 standard
0.366312 standard
0.220409 standard
0.198239 standard
0.0707314 standard
1.0 standard
0.163811 standard
0.343831 standard
0.304248 standard
0.342149 standard
0.197282 standard
0.212795 standard
0.403822 standard
0.398685 standard
0.177223 standard
0.0678329 standard
0.149737 standard
0.153131 standard
0.250947 standard
0.324649 standard
0.184128 standard
0.263503 standard
0.104299 standard
1.0 standard
0.170238 standard
0.343577 standard
0.194393 standard
0.173061 standard
0.342927 standard
0.190598 standard
0.19878 standard
0.528163 standard
0.507303 standard
0.177657 standard
0.0737455 standard
0.159984 standard
0.104967 standard
0.255008 standard
0.312266 standard
0.171376 standard
0.274606 standard
0.117783 standard
1.0 standard
0.17496 standard
0.343736 standard
0.184769 standard
0.175524 standard
0.34337 standard
0.186196 standard
0.191196 standard
0.391592 standard
0.389136 standard
0.179318 standard
0.077141 standard
0.163279 standard
0.0985365 standard
0.261495 standard
0.306235 standard
0.165482 standard
0.278982 standard
0.124536 standard
1.0 standard
0.178764 standard
0.34451 standard
0.181049 standard
0.176085 standard
0.343138 standard
0.182696 standard
0.186295 standard
0.36034 standard
0.244505 standard
0.240722 standard
0.360467 standard
0.18223 standard
0.0794134 standard
0.165551 standard
0.0955288 standard
0.267004 standard
0.300856 standard
0.161168 standard
0.280465 standard
0.129754 standard
1.0 standard
0.178855 standard
0.344002 standard
0.180121 standard
0.178522 standard
0.343465 standard
0.180331 standard
0.182384 standard
0.351981 standard
0.356907 standard
0.352085 standard
0.181554 standard
0.0810463 standard
0.166566 standard
0.092474 standard
0.269801 standard
0.298421 standard
0.158141 standard
0.280612 standard
0.132717 standard
1.0 standard
0.179267 standard
0.344333 standard
0.179499 standard
0.178898 standard
0.343709 standard
0.179394 standard
0.181529 standard
0.349764 standard
0.229313 standard
0.229785 standard
0.349611 standard
0.181326 standard
0.0824443 standard
0.167454 standard
0.0906821 standard
0.274804 standard
0.294365 standard
0.154516 standard
0.280976 standard
0.136342 standard
1.0 standard
0.179198 standard
0.344225 standard
0.179386 standard
0.178778 standard
0.344128 standard
0.180113 standard
0.181969 standard
0.348464 standard
0.205374 standard
0.206268 standard
0.348758 standard
0.180951 standard
0.0837912 standard
0.167266 standard
0.0896542 standard
0.275204 standard
0.29362 standard
0.153442 standard
0.28208 standard
0.137469 standard
1.0 standard
0.179167 standard
0.343904 standard
0.179319 standard
0.179315 standard
0.343838 standard
0.179162 standard
0.180842 standard
0.347914 standard
0.195933 standard
0.195936 standard
0.34796 standard
0.180713 standard
0.0839132 standard
0.167958 standard
0.0888861 standard
0.275781 standard
0.292188 standard
0.152252 standard
0.282061 standard
0.138238 standard
1.0 standard
0.179479 standard
0.343872 standard
0.179591 standard
0.1796 standard
0.343984 standard
0.179325 standard
0.180771 standard
0.346525 standard
0.188309 standard
0.188369 standard
0.346778 standard
0.180868 standard
0.0848292 standard
0.168261 standard
0.0883711 standard
0.278542 standard
0.289191 standard
0.150894 standard
0.281373 standard
0.140616 standard
1.0 standard
0.179097 standard
0.343799 standard
0.179373 standard
0.179363 standard
0.343945 standard
0.1791 standard
0.180359 standard
0.346245 standard
0.186036 standard
0.186246 standard
0.346433 standard
0.180369 standard
0.0853012 standard
0.168469 standard
0.0872872 standard
0.279225 standard
0.289829 standard
0.149873 standard
0.281556 standard
0.141097 standard
1.0 standard
0.179079 standard
0.343733 standard
0.179372 standard
0.179357 standard
0.34363 standard
0.179281 standard
0.180443 standard
0.345842 standard
0.184924 standard
0.184922 standard
0.345875 standard
0.180446 standard
0.0853753 standard
0.168179 standard
0.0871381 standard
0.280645 standard
0.288361 standard
0.148542 standard
0.282019 standard
0.141872 standard
1.0 standard
0.179168 standard
0.344267 standard
0.179203 standard
0.179483 standard
0.343001 standard
0.178478 standard
0.179228 standard
0.344198 standard
0.181729 standard
0.181013 standard
0.345638 standard
0.179938 standard
0.0861492 standard
0.168326 standard
0.0861932 standard
0.28344 standard
0.28581 standard
0.145531 standard
0.283008 standard
0.143678 standard
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