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-(Piperidinomethyl)-1H-benzo[d]imidazole

Simulation outputs:

InChI=1S/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02486
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2
Note 1 19,20?25,26

Sample description:

Compound Type Concentration
1-(Piperidinomethyl)-1H-benzo[d]imidazole 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

17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33
17 1.657 -14.0 0 0 5.936 5.936 5.936 5.936 0 0 0 0 0 0 0 0 0
18 0 1.657 0 0 5.936 5.936 5.936 5.936 0 0 0 0 0 0 0 0 0
19 0 0 7.719 7.0 0 0 0 0 7.593 1.5 0 0 0 0 0 0 0
20 0 0 0 7.719 0 0 0 0 1.5 7.593 0 0 0 0 0 0 0
21 0 0 0 0 1.77 -14.0 0 0 0 0 5.936 5.936 0 0 0 0 0
22 0 0 0 0 0 1.77 0 0 0 0 5.936 5.936 0 0 0 0 0
23 0 0 0 0 0 0 1.77 -14.0 0 0 0 0 5.936 5.936 0 0 0
24 0 0 0 0 0 0 0 1.77 0 0 0 0 5.936 5.936 0 0 0
25 0 0 0 0 0 0 0 0 7.378 0 0 0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 0 7.378 0 0 0 0 0 0 0
27 0 0 0 0 0 0 0 0 0 0 3.153 -14.0 0 0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 3.153 0 0 0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 3.153 -14.0 0 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 3.153 0 0 0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.261 0 0
32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.756 -14.0
33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.756

Spectra

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PPM Amplitude Peak Type
0.190261 standard
0.308033 standard
0.252234 standard
0.0998345 standard
0.177707 standard
0.480081 standard
0.630114 standard
0.416612 standard
0.139227 standard
0.460912 standard
0.816682 standard
0.459763 standard
1.0 standard
0.302708 standard
0.345945 standard
0.349955 standard
0.32327 standard
0.323028 standard
0.346943 standard
0.342793 standard
0.302437 standard
0.500053 standard
1.0 standard
0.391792 standard
0.650665 standard
0.849232 standard
0.145573 standard
0.444631 standard
0.306716 standard
0.445329 standard
0.148477 standard
0.42944 standard
1.0 standard
0.43385 standard
0.730713 standard
0.962117 standard
0.202414 standard
0.323549 standard
0.417264 standard
0.41764 standard
0.32403 standard
0.203521 standard
0.483456 standard
0.945777 standard
0.342246 standard
0.451005 standard
0.756034 standard
1.0 standard
0.234193 standard
0.323726 standard
0.346985 standard
0.400805 standard
0.40089 standard
0.347399 standard
0.324075 standard
0.234547 standard
0.501397 standard
0.900871 standard
0.338554 standard
0.451964 standard
0.756127 standard
1.0 standard
0.242271 standard
0.326594 standard
0.349503 standard
0.390503 standard
0.390592 standard
0.349275 standard
0.326711 standard
0.242853 standard
0.501103 standard
0.836075 standard
0.614895 standard
0.334922 standard
0.451761 standard
0.756053 standard
1.0 standard
0.249282 standard
0.328727 standard
0.350983 standard
0.38221 standard
0.382253 standard
0.35068 standard
0.328772 standard
0.249792 standard
0.500903 standard
0.259818 standard
0.308843 standard
0.303013 standard
0.5126 standard
0.567253 standard
0.349872 standard
0.453444 standard
0.782495 standard
0.444724 standard
1.0 standard
0.280699 standard
0.338042 standard
0.352102 standard
0.347049 standard
0.34689 standard
0.351996 standard
0.338387 standard
0.280994 standard
0.500223 standard
0.158658 standard
0.28022 standard
0.268716 standard
0.140255 standard
0.212739 standard
0.491882 standard
0.593001 standard
0.374607 standard
0.456852 standard
0.8007 standard
0.453553 standard
1.0 standard
0.29146 standard
0.341262 standard
0.350694 standard
0.333241 standard
0.333134 standard
0.351211 standard
0.341918 standard
0.291366 standard
0.500099 standard
0.172642 standard
0.294185 standard
0.259976 standard
0.115808 standard
0.192481 standard
0.486305 standard
0.612838 standard
0.39439 standard
0.459364 standard
0.809574 standard
0.458079 standard
1.0 standard
0.296705 standard
0.342481 standard
0.349511 standard
0.327717 standard
0.328063 standard
0.350704 standard
0.343544 standard
0.29678 standard
0.500055 standard
0.182996 standard
0.302599 standard
0.25555 standard
0.105238 standard
0.183111 standard
0.482713 standard
0.624189 standard
0.407935 standard
0.136595 standard
0.460762 standard
0.815079 standard
0.459074 standard
1.0 standard
0.300456 standard
0.344184 standard
0.349034 standard
0.325194 standard
0.324947 standard
0.349051 standard
0.343909 standard
0.299919 standard
0.500076 standard
0.190091 standard
0.307735 standard
0.252178 standard
0.0997815 standard
0.177784 standard
0.480061 standard
0.629885 standard
0.416326 standard
0.138911 standard
0.461073 standard
0.817533 standard
0.460064 standard
1.0 standard
0.302709 standard
0.345948 standard
0.349959 standard
0.323272 standard
0.32303 standard
0.346946 standard
0.342797 standard
0.302439 standard
0.500053 standard
0.195752 standard
0.311124 standard
0.249386 standard
0.0959284 standard
0.17415 standard
0.477968 standard
0.634258 standard
0.422591 standard
0.141566 standard
0.461638 standard
0.818645 standard
0.460945 standard
1.0 standard
0.306157 standard
0.345381 standard
0.347124 standard
0.318979 standard
0.319136 standard
0.348923 standard
0.347343 standard
0.306505 standard
0.500075 standard
0.197667 standard
0.312354 standard
0.248982 standard
0.0945354 standard
0.17289 standard
0.476375 standard
0.63583 standard
0.425456 standard
0.142398 standard
0.461435 standard
0.819244 standard
0.461587 standard
1.0 standard
0.306065 standard
0.344415 standard
0.346491 standard
0.318948 standard
0.318135 standard
0.347933 standard
0.346916 standard
0.307116 standard
0.500065 standard
0.0657303 standard
0.199772 standard
0.312767 standard
0.246973 standard
0.0935718 standard
0.171561 standard
0.475615 standard
0.6361 standard
0.426988 standard
0.143213 standard
0.462248 standard
0.82039 standard
0.462103 standard
1.0 standard
0.308373 standard
0.344904 standard
0.34615 standard
0.316174 standard
0.316395 standard
0.346482 standard
0.345712 standard
0.309298 standard
0.500081 standard
0.0668358 standard
0.204666 standard
0.315017 standard
0.245571 standard
0.0917601 standard
0.168804 standard
0.472161 standard
0.637661 standard
0.430973 standard
0.144669 standard
0.462359 standard
0.820797 standard
0.461997 standard
1.0 standard
0.308529 standard
0.34588 standard
0.347713 standard
0.316429 standard
0.316277 standard
0.347758 standard
0.346876 standard
0.309568 standard
0.500064 standard
0.0674229 standard
0.206189 standard
0.315329 standard
0.243481 standard
0.0904581 standard
0.167872 standard
0.471193 standard
0.637058 standard
0.432616 standard
0.145071 standard
0.461815 standard
0.82121 standard
0.461668 standard
1.0 standard
0.311517 standard
0.347388 standard
0.346347 standard
0.313024 standard
0.314159 standard
0.344738 standard
0.345024 standard
0.311051 standard
0.500042 standard
0.0681582 standard
0.208044 standard
0.316869 standard
0.241691 standard
0.0903991 standard
0.167841 standard
0.469239 standard
0.638201 standard
0.434706 standard
0.145874 standard
0.462979 standard
0.821887 standard
0.462543 standard
1.0 standard
0.310531 standard
0.346607 standard
0.347442 standard
0.314939 standard
0.313371 standard
0.34684 standard
0.347196 standard
0.312098 standard
0.500035 standard
0.0717922 standard
0.216334 standard
0.318622 standard
0.236856 standard
0.08668 standard
0.163722 standard
0.464178 standard
0.640388 standard
0.443473 standard
0.148983 standard
0.461785 standard
0.821652 standard
0.461925 standard
1.0 standard
0.312387 standard
0.347124 standard
0.346823 standard
0.311063 standard
0.31385 standard
0.34607 standard
0.346063 standard
0.313793 standard
0.500008 standard
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