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)

3-[5-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol

Simulation outputs:

InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02228
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
Note 1 None

Sample description:

Compound Type Concentration
3-[5-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

18 19 20 21 22 23 24 25 26
18 2.07 -14.0 8.205 8.205 0 0 6.977 6.977 0
19 0 2.07 8.205 8.205 0 0 6.977 6.977 0
20 0 0 3.023 -14.0 0 0 0 0 0
21 0 0 0 3.023 0 0 0 0 0
22 0 0 0 0 7.71 8.548 0 0 1.724
23 0 0 0 0 0 7.602 0 0 0
24 0 0 0 0 0 0 3.668 -14.0 0
25 0 0 0 0 0 0 0 3.668 0
26 0 0 0 0 0 0 0 0 7.953

Spectra

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PPM Amplitude Peak Type
0.136808 standard
0.396645 standard
0.617098 standard
0.396827 standard
0.139439 standard
0.50997 standard
0.987984 standard
0.504746 standard
0.516333 standard
1.00066 standard
0.516335 standard
0.433914 standard
0.559594 standard
0.373135 standard
0.374985 standard
0.29281 standard
0.290279 standard
0.651506 standard
0.6518 standard
0.0358891 standard
0.0429891 standard
0.175894 standard
0.343193 standard
0.340705 standard
0.121346 standard
0.125955 standard
0.417815 standard
0.497613 standard
0.174926 standard
0.158715 standard
0.40827 standard
0.637324 standard
0.266262 standard
0.0556971 standard
1.0 standard
0.53501 standard
0.068174 standard
0.274748 standard
0.481531 standard
0.429869 standard
0.142769 standard
0.142297 standard
0.523622 standard
0.73224 standard
0.282801 standard
0.526134 standard
0.890296 standard
0.398512 standard
0.111122 standard
1.0 standard
0.125163 standard
0.671425 standard
0.087361 standard
0.335738 standard
0.562542 standard
0.461722 standard
0.155661 standard
0.574094 standard
0.877428 standard
0.36577 standard
0.571989 standard
1.0 standard
0.466247 standard
0.165341 standard
0.916252 standard
0.700159 standard
0.678086 standard
0.147716 standard
0.716202 standard
0.092294 standard
0.344485 standard
0.572902 standard
0.454611 standard
0.154898 standard
0.569932 standard
0.898334 standard
0.383898 standard
0.565301 standard
1.0 standard
0.473088 standard
0.185121 standard
0.866778 standard
0.641771 standard
0.633165 standard
0.15593 standard
0.706005 standard
0.0970654 standard
0.351591 standard
0.579982 standard
0.45008 standard
0.154387 standard
0.566544 standard
0.914617 standard
0.399777 standard
0.561111 standard
1.0 standard
0.478219 standard
0.203468 standard
0.831175 standard
0.601993 standard
0.600281 standard
0.164612 standard
0.698313 standard
0.118973 standard
0.380305 standard
0.6104 standard
0.419517 standard
0.149984 standard
0.541619 standard
0.971502 standard
0.459438 standard
0.532171 standard
1.00001 standard
0.500741 standard
0.322241 standard
0.678156 standard
0.45958 standard
0.462136 standard
0.220626 standard
0.225059 standard
0.662589 standard
0.652535 standard
0.127809 standard
0.393653 standard
0.61745 standard
0.409723 standard
0.14535 standard
0.532947 standard
0.98328 standard
0.483619 standard
0.519815 standard
1.00004 standard
0.512259 standard
0.375233 standard
0.620876 standard
0.417292 standard
0.41818 standard
0.255518 standard
0.254837 standard
0.653226 standard
0.651531 standard
0.131936 standard
0.395652 standard
0.618282 standard
0.404991 standard
0.142049 standard
0.522062 standard
0.98729 standard
0.490597 standard
0.515723 standard
1.0 standard
0.51573 standard
0.403902 standard
0.590465 standard
0.39578 standard
0.396803 standard
0.274435 standard
0.272299 standard
0.650218 standard
0.650215 standard
0.135421 standard
0.399523 standard
0.620962 standard
0.401302 standard
0.139545 standard
0.510662 standard
0.989454 standard
0.502423 standard
0.515394 standard
1.00046 standard
0.515918 standard
0.421753 standard
0.571552 standard
0.380538 standard
0.382141 standard
0.284387 standard
0.281871 standard
0.653139 standard
0.653129 standard
0.136811 standard
0.39666 standard
0.617922 standard
0.396842 standard
0.139442 standard
0.50997 standard
0.988475 standard
0.504746 standard
0.516325 standard
1.00066 standard
0.516327 standard
0.433845 standard
0.559574 standard
0.373101 standard
0.374958 standard
0.292937 standard
0.290328 standard
0.651599 standard
0.65189 standard
0.137989 standard
0.399305 standard
0.624364 standard
0.397071 standard
0.137968 standard
0.508209 standard
0.991585 standard
0.50739 standard
0.516917 standard
1.0009 standard
0.516918 standard
0.443192 standard
0.550795 standard
0.366494 standard
0.368496 standard
0.298398 standard
0.295672 standard
0.656954 standard
0.657021 standard
0.138001 standard
0.400078 standard
0.622743 standard
0.400134 standard
0.138 standard
0.508628 standard
0.992541 standard
0.508426 standard
0.516269 standard
1.00103 standard
0.517061 standard
0.447012 standard
0.547491 standard
0.36612 standard
0.368186 standard
0.302256 standard
0.299619 standard
0.644583 standard
0.644128 standard
0.138023 standard
0.399905 standard
0.622452 standard
0.399944 standard
0.138398 standard
0.508882 standard
0.994468 standard
0.508535 standard
0.51647 standard
1.00117 standard
0.516471 standard
0.449608 standard
0.544563 standard
0.368028 standard
0.370002 standard
0.307325 standard
0.304951 standard
0.645121 standard
0.645061 standard
0.138173 standard
0.399671 standard
0.622388 standard
0.396592 standard
0.138138 standard
0.507608 standard
0.992146 standard
0.507609 standard
0.516213 standard
1.00002 standard
0.515215 standard
0.454316 standard
0.538238 standard
0.354163 standard
0.356597 standard
0.308343 standard
0.30569 standard
0.638321 standard
0.638365 standard
0.138068 standard
0.399847 standard
0.622365 standard
0.399848 standard
0.138067 standard
0.507385 standard
0.991736 standard
0.507386 standard
0.515975 standard
1.0 standard
0.515976 standard
0.456369 standard
0.534862 standard
0.352237 standard
0.354697 standard
0.309685 standard
0.306985 standard
0.651136 standard
0.65114 standard
0.138032 standard
0.397818 standard
0.6206 standard
0.397818 standard
0.138032 standard
0.508266 standard
0.991167 standard
0.507106 standard
0.516165 standard
1.0 standard
0.514871 standard
0.458226 standard
0.53367 standard
0.359128 standard
0.361383 standard
0.31148 standard
0.308829 standard
0.637842 standard
0.637829 standard
0.138277 standard
0.399626 standard
0.621854 standard
0.404182 standard
0.137806 standard
0.508169 standard
0.989371 standard
0.50817 standard
0.515946 standard
1.0 standard
0.515946 standard
0.46694 standard
0.524806 standard
0.353894 standard
0.356104 standard
0.309332 standard
0.306117 standard
0.635366 standard
0.635399 standard
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