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)

5-Hex-1-ynylnicotinic acid

Simulation outputs:

InChI=1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01068
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)
Note 1 25?26?27

Sample description:

Compound Type Concentration
5-Hex-1-ynylnicotinic 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

16 17 18 19 20 21 22 23 24 25 26 27
16 0.923 -14.0 -14.0 7.923 7.923 0 0 0 0 0 0 0
17 0 0.923 -14.0 7.923 7.923 0 0 0 0 0 0 0
18 0 0 0.923 7.923 7.923 0 0 0 0 0 0 0
19 0 0 0 1.468 -14.0 7.416 7.416 0 0 0 0 0
20 0 0 0 0 1.468 7.416 7.416 0 0 0 0 0
21 0 0 0 0 0 1.593 -14.0 7.886 7.886 0 0 0
22 0 0 0 0 0 0 1.593 7.886 7.886 0 0 0
23 0 0 0 0 0 0 0 2.476 -14.0 0 0 0
24 0 0 0 0 0 0 0 0 2.476 0 0 0
25 0 0 0 0 0 0 0 0 0 8.203 2.161 2.161
26 0 0 0 0 0 0 0 0 0 0 8.815 0
27 0 0 0 0 0 0 0 0 0 0 0 8.611

Spectra

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

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PPM Amplitude Peak Type
0.498138 standard
1.00006 standard
0.5205 standard
0.0422773 standard
0.172541 standard
0.342915 standard
0.366375 standard
0.208453 standard
0.0546047 standard
0.104082 standard
0.321713 standard
0.42875 standard
0.26964 standard
0.0718062 standard
0.345309 standard
0.673598 standard
0.343204 standard
0.236357 standard
0.392173 standard
0.239598 standard
0.395242 standard
0.395244 standard
0.392383 standard
0.392383 standard
0.196536 standard
1.0 standard
0.558852 standard
0.344827 standard
0.598855 standard
0.508695 standard
0.61787 standard
0.318694 standard
0.315504 standard
0.0839081 standard
0.0478391 standard
0.320054 standard
0.605343 standard
0.160529 standard
0.110285 standard
0.273536 standard
0.507275 standard
0.361607 standard
0.573086 standard
0.488151 standard
0.562374 standard
0.493791 standard
0.208333 standard
1.00001 standard
0.530964 standard
0.103822 standard
0.104838 standard
0.222269 standard
0.474257 standard
0.571588 standard
0.670344 standard
0.386961 standard
0.301997 standard
0.0678873 standard
0.0194851 standard
0.355326 standard
0.663749 standard
0.195147 standard
0.31163 standard
0.5579 standard
0.375572 standard
0.602736 standard
0.537295 standard
0.592583 standard
0.54522 standard
0.248028 standard
0.247132 standard
1.00001 standard
0.563702 standard
0.0303411 standard
0.075201 standard
0.16876 standard
0.355525 standard
0.579368 standard
0.572403 standard
0.54552 standard
0.237149 standard
0.070734 standard
0.0136081 standard
0.37645 standard
0.68588 standard
0.224197 standard
0.317321 standard
0.557137 standard
0.365034 standard
0.589852 standard
0.540124 standard
0.581763 standard
0.547056 standard
0.271604 standard
1.00001 standard
0.568211 standard
0.0253761 standard
0.0672462 standard
0.159081 standard
0.329027 standard
0.390163 standard
0.592477 standard
0.55942 standard
0.546897 standard
0.230843 standard
0.0673505 standard
0.0137561 standard
0.385787 standard
0.688079 standard
0.239632 standard
0.320322 standard
0.558802 standard
0.362844 standard
0.587752 standard
0.543219 standard
0.580437 standard
0.549652 standard
0.294651 standard
1.0 standard
0.577828 standard
0.024753 standard
0.0127841 standard
0.0630142 standard
0.155675 standard
0.31881 standard
0.620481 standard
0.55399 standard
0.572837 standard
0.228059 standard
0.0652788 standard
0.0120761 standard
0.39608 standard
0.694808 standard
0.254685 standard
0.323649 standard
0.561696 standard
0.362112 standard
0.587782 standard
0.547359 standard
0.581751 standard
0.554058 standard
0.40815 standard
1.00005 standard
0.584156 standard
0.00596913 standard
0.00357112 standard
0.0460302 standard
0.145148 standard
0.288204 standard
0.317004 standard
0.291411 standard
0.155634 standard
0.335596 standard
0.375568 standard
0.207072 standard
0.0597931 standard
0.398566 standard
0.700437 standard
0.316015 standard
0.284541 standard
0.475977 standard
0.294297 standard
0.487148 standard
0.469882 standard
0.479054 standard
0.478963 standard
0.450431 standard
1.00001 standard
0.553574 standard
0.0422707 standard
0.15316 standard
0.289894 standard
0.316022 standard
0.200496 standard
0.0738058 standard
0.124399 standard
0.301437 standard
0.363437 standard
0.215034 standard
0.0605124 standard
0.369622 standard
0.687877 standard
0.336327 standard
0.256685 standard
0.420595 standard
0.25492 standard
0.421754 standard
0.421765 standard
0.421739 standard
0.421726 standard
0.47226 standard
1.00001 standard
0.537579 standard
0.0417932 standard
0.160536 standard
0.312524 standard
0.332174 standard
0.198332 standard
0.0598112 standard
0.110313 standard
0.306327 standard
0.386023 standard
0.237064 standard
0.0648593 standard
0.35372 standard
0.679596 standard
0.341806 standard
0.242912 standard
0.40156 standard
0.245153 standard
0.404304 standard
0.404309 standard
0.402327 standard
0.402322 standard
0.487794 standard
1.00029 standard
0.527741 standard
0.0422301 standard
0.168935 standard
0.32912 standard
0.351343 standard
0.204016 standard
0.0565067 standard
0.106081 standard
0.315098 standard
0.41005 standard
0.255849 standard
0.0688536 standard
0.346577 standard
0.674529 standard
0.344218 standard
0.239041 standard
0.395332 standard
0.241818 standard
0.395839 standard
0.395841 standard
0.398257 standard
0.398254 standard
0.49733 standard
1.00006 standard
0.520372 standard
0.0422873 standard
0.172757 standard
0.342619 standard
0.366673 standard
0.208503 standard
0.0546177 standard
0.104138 standard
0.321316 standard
0.429031 standard
0.269423 standard
0.0716957 standard
0.345235 standard
0.673875 standard
0.34332 standard
0.236353 standard
0.392166 standard
0.239595 standard
0.395235 standard
0.395236 standard
0.392377 standard
0.392375 standard
0.50273 standard
1.00097 standard
0.515949 standard
0.0427404 standard
0.177994 standard
0.352575 standard
0.374185 standard
0.21025 standard
0.0540929 standard
0.102225 standard
0.325658 standard
0.43904 standard
0.279947 standard
0.075141 standard
0.343549 standard
0.671587 standard
0.343886 standard
0.238386 standard
0.391714 standard
0.238386 standard
0.390147 standard
0.390148 standard
0.393406 standard
0.393405 standard
0.504338 standard
1.00054 standard
0.514869 standard
0.0421543 standard
0.178587 standard
0.356007 standard
0.375601 standard
0.211915 standard
0.0541084 standard
0.101701 standard
0.329441 standard
0.446233 standard
0.284385 standard
0.07578 standard
0.342612 standard
0.671329 standard
0.342372 standard
0.237577 standard
0.390701 standard
0.237577 standard
0.388909 standard
0.38891 standard
0.392365 standard
0.392364 standard
0.503743 standard
1.00009 standard
0.514632 standard
0.0417757 standard
0.178977 standard
0.359469 standard
0.381056 standard
0.21232 standard
0.0536672 standard
0.101142 standard
0.327137 standard
0.44929 standard
0.286489 standard
0.0764185 standard
0.342235 standard
0.66979 standard
0.342233 standard
0.237978 standard
0.390472 standard
0.237979 standard
0.388451 standard
0.388451 standard
0.392183 standard
0.392183 standard
0.507919 standard
1.00002 standard
0.510605 standard
0.0424648 standard
0.182085 standard
0.365257 standard
0.382139 standard
0.211788 standard
0.053051 standard
0.100372 standard
0.33126 standard
0.4536 standard
0.292865 standard
0.0784228 standard
0.342355 standard
0.670215 standard
0.341708 standard
0.237827 standard
0.390155 standard
0.237827 standard
0.391852 standard
0.391853 standard
0.387674 standard
0.387673 standard
0.508436 standard
1.00009 standard
0.511256 standard
0.0426598 standard
0.183558 standard
0.366764 standard
0.384168 standard
0.211327 standard
0.0524844 standard
0.0997752 standard
0.328756 standard
0.456679 standard
0.293119 standard
0.0792142 standard
0.34233 standard
0.670526 standard
0.342317 standard
0.236199 standard
0.388989 standard
0.236199 standard
0.395356 standard
0.395356 standard
0.390582 standard
0.390582 standard
0.509277 standard
1.00015 standard
0.511011 standard
0.0431125 standard
0.184995 standard
0.369382 standard
0.386357 standard
0.21333 standard
0.052236 standard
0.0995524 standard
0.330632 standard
0.458272 standard
0.297088 standard
0.079687 standard
0.342462 standard
0.67067 standard
0.34222 standard
0.235438 standard
0.388628 standard
0.235438 standard
0.390161 standard
0.390162 standard
0.395114 standard
0.395113 standard
0.51116 standard
1.00386 standard
0.511792 standard
0.0435565 standard
0.192776 standard
0.380399 standard
0.38997 standard
0.209731 standard
0.0514631 standard
0.0967928 standard
0.328268 standard
0.466538 standard
0.306949 standard
0.0817833 standard
0.341555 standard
0.669834 standard
0.341477 standard
0.234781 standard
0.387973 standard
0.234781 standard
0.39586 standard
0.39586 standard
0.389381 standard
0.389381 standard
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