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)

4-(5,6-Dichloro-1H-benzimidazol-1-yl)butan-1-ol

Simulation outputs:

InChI=1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03082
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2
Note 1 25?26
Note 2 21,22?23,24
Note 3 19,20?17,18

Sample description:

Compound Type Concentration
4-(5,6-Dichloro-1H-benzimidazol-1-yl)butan-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

17 18 19 20 21 22 23 24 25 26 27
17 1.503 -14.0 9.144 9.144 7.387 7.387 0 0 0 0 0
18 0 1.503 9.144 9.144 7.387 7.387 0 0 0 0 0
19 0 0 1.926 -14.0 0 0 7.387 7.387 0 0 0
20 0 0 0 1.926 0 0 7.387 7.387 0 0 0
21 0 0 0 0 3.569 -14.0 0 0 0 0 0
22 0 0 0 0 0 3.569 0 0 0 0 0
23 0 0 0 0 0 0 4.301 -14.0 0 0 0
24 0 0 0 0 0 0 0 4.301 0 0 0
25 0 0 0 0 0 0 0 0 7.912 0.5 0
26 0 0 0 0 0 0 0 0 0 7.893 0
27 0 0 0 0 0 0 0 0 0 0 8.247

Spectra

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PPM Amplitude Peak Type
0.0767581 standard
0.224568 standard
0.332311 standard
0.235967 standard
0.0860521 standard
0.086175 standard
0.235082 standard
0.33223 standard
0.225026 standard
0.076938 standard
0.273311 standard
0.499367 standard
0.273323 standard
0.273294 standard
0.499437 standard
0.273423 standard
0.953547 standard
0.940295 standard
1.0 standard
0.0874561 standard
0.193155 standard
0.289123 standard
0.203765 standard
0.104627 standard
0.155474 standard
0.266144 standard
0.135057 standard
0.165606 standard
0.255402 standard
0.124947 standard
1.0 standard
0.56866 standard
0.105438 standard
0.203622 standard
0.224908 standard
0.186159 standard
0.218384 standard
0.208678 standard
0.119042 standard
0.186745 standard
0.317091 standard
0.163118 standard
0.18903 standard
0.306404 standard
0.155107 standard
1.0 standard
0.651554 standard
0.126724 standard
0.231246 standard
0.227648 standard
0.11879 standard
0.117197 standard
0.222948 standard
0.236992 standard
0.139772 standard
0.0456861 standard
0.22294 standard
0.379365 standard
0.196424 standard
0.219266 standard
0.370559 standard
0.193765 standard
0.99994 standard
1.0 standard
0.763875 standard
0.139148 standard
0.243662 standard
0.231862 standard
0.108374 standard
0.106339 standard
0.226914 standard
0.249942 standard
0.149712 standard
0.0491921 standard
0.235407 standard
0.40402 standard
0.211277 standard
0.23103 standard
0.396572 standard
0.208461 standard
0.999933 standard
1.0 standard
0.809717 standard
0.0461921 standard
0.14899 standard
0.254663 standard
0.23426 standard
0.104246 standard
0.102891 standard
0.230438 standard
0.260689 standard
0.159565 standard
0.0524021 standard
0.244508 standard
0.423116 standard
0.221712 standard
0.24055 standard
0.416421 standard
0.220488 standard
1.0 standard
0.998535 standard
0.845742 standard
0.066524 standard
0.205951 standard
0.319012 standard
0.248938 standard
0.095796 standard
0.0964252 standard
0.24909 standard
0.320168 standard
0.206599 standard
0.068318 standard
0.273808 standard
0.497582 standard
0.271565 standard
0.273266 standard
0.496824 standard
0.271682 standard
0.995711 standard
1.00004 standard
0.995124 standard
0.0717752 standard
0.215286 standard
0.327605 standard
0.243854 standard
0.0908646 standard
0.091539 standard
0.243715 standard
0.328073 standard
0.215394 standard
0.0723994 standard
0.27367 standard
0.499525 standard
0.273456 standard
0.273475 standard
0.499479 standard
0.273604 standard
0.968387 standard
0.968398 standard
1.0 standard
0.0742303 standard
0.21899 standard
0.329869 standard
0.24035 standard
0.08845 standard
0.088958 standard
0.240448 standard
0.330358 standard
0.219367 standard
0.0744832 standard
0.273512 standard
0.49939 standard
0.273345 standard
0.273422 standard
0.499281 standard
0.273542 standard
0.953739 standard
0.953745 standard
1.0 standard
0.0756371 standard
0.221449 standard
0.33142 standard
0.238526 standard
0.0870235 standard
0.0873767 standard
0.238428 standard
0.331565 standard
0.221266 standard
0.0758505 standard
0.273406 standard
0.498951 standard
0.273321 standard
0.273372 standard
0.499681 standard
0.273456 standard
0.952364 standard
0.952368 standard
1.0 standard
0.0767587 standard
0.224568 standard
0.332273 standard
0.235968 standard
0.0860521 standard
0.086175 standard
0.235081 standard
0.332169 standard
0.225025 standard
0.076938 standard
0.27332 standard
0.499451 standard
0.273332 standard
0.273297 standard
0.499446 standard
0.273427 standard
0.953549 standard
0.940298 standard
1.0 standard
0.077383 standard
0.225335 standard
0.332466 standard
0.235308 standard
0.085247 standard
0.0855252 standard
0.234697 standard
0.332528 standard
0.225415 standard
0.0775558 standard
0.273479 standard
0.499325 standard
0.273217 standard
0.27314 standard
0.499342 standard
0.273312 standard
0.949492 standard
0.949494 standard
1.0 standard
0.0785529 standard
0.226444 standard
0.332204 standard
0.233837 standard
0.0849928 standard
0.0850058 standard
0.234462 standard
0.33206 standard
0.226122 standard
0.0784515 standard
0.273171 standard
0.498644 standard
0.272872 standard
0.272805 standard
0.498843 standard
0.27324 standard
0.941105 standard
0.941107 standard
1.0 standard
0.0788144 standard
0.228107 standard
0.332093 standard
0.231898 standard
0.0845498 standard
0.0846794 standard
0.231646 standard
0.332468 standard
0.228146 standard
0.0788507 standard
0.273033 standard
0.498945 standard
0.27302 standard
0.273078 standard
0.498904 standard
0.273091 standard
0.950412 standard
0.932465 standard
1.0 standard
0.0792833 standard
0.228011 standard
0.333164 standard
0.231231 standard
0.0834742 standard
0.0834702 standard
0.23121 standard
0.332598 standard
0.229026 standard
0.0791714 standard
0.273477 standard
0.499324 standard
0.273484 standard
0.273033 standard
0.499379 standard
0.273349 standard
0.936289 standard
0.955736 standard
1.0 standard
0.0793632 standard
0.228626 standard
0.333137 standard
0.231879 standard
0.083416 standard
0.083424 standard
0.23149 standard
0.333118 standard
0.228626 standard
0.0793642 standard
0.273139 standard
0.499136 standard
0.273144 standard
0.273043 standard
0.499354 standard
0.273595 standard
0.950266 standard
0.950267 standard
1.0 standard
0.0794632 standard
0.229276 standard
0.333643 standard
0.230316 standard
0.0835013 standard
0.0835032 standard
0.230319 standard
0.333665 standard
0.229279 standard
0.0794643 standard
0.273204 standard
0.499028 standard
0.273209 standard
0.272889 standard
0.499297 standard
0.27368 standard
0.944643 standard
0.944644 standard
1.0 standard
0.080855 standard
0.231458 standard
0.333303 standard
0.231658 standard
0.0816741 standard
0.0815522 standard
0.232302 standard
0.333051 standard
0.231296 standard
0.08074 standard
0.272917 standard
0.498497 standard
0.272919 standard
0.272777 standard
0.499479 standard
0.273585 standard
0.939149 standard
0.965366 standard
1.0 standard
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