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)

(2-Butyl-1H-imidazol-4-yl)methanol

Simulation outputs:

InChI=1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.21506
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
Note 1 22,23 missing(saturated?)

Sample description:

Compound Type Concentration
(2-Butyl-1H-imidazol-4-yl)methanol 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

12 13 14 15 16 17 18 19 20 21 22 23
12 0.886 -14.0 -14.0 7.832 7.832 0 0 0 0 0 0 0
13 0 0.886 -14.0 7.832 7.832 0 0 0 0 0 0 0
14 0 0 0.886 7.832 7.832 0 0 0 0 0 0 0
15 0 0 0 1.31 -14.0 8.924 8.924 0 0 0 0 0
16 0 0 0 0 1.31 8.924 8.924 0 0 0 0 0
17 0 0 0 0 0 1.695 -14.0 7.799 7.799 0 0 0
18 0 0 0 0 0 0 1.695 7.799 7.799 0 0 0
19 0 0 0 0 0 0 0 2.838 -14.0 0 0 0
20 0 0 0 0 0 0 0 0 2.838 0 0 0
21 0 0 0 0 0 0 0 0 0 7.125 0 0
22 0 0 0 0 0 0 0 0 0 0 4.687 12.55
23 0 0 0 0 0 0 0 0 0 0 0 4.694

Spectra

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

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PPM Amplitude Peak Type
0.404744 standard
0.833137 standard
0.44047 standard
0.0403866 standard
0.143476 standard
0.273515 standard
0.275499 standard
0.146946 standard
0.0394308 standard
0.0801263 standard
0.226535 standard
0.341852 standard
0.215036 standard
0.0698388 standard
0.288079 standard
0.565336 standard
0.288405 standard
0.0202641 standard
1.0 standard
0.0202641 standard
0.557847 standard
0.0254761 standard
0.0747361 standard
0.622307 standard
0.384341 standard
0.244121 standard
0.219444 standard
0.198955 standard
0.232799 standard
0.23491 standard
0.120959 standard
0.0382801 standard
0.0210971 standard
0.213573 standard
0.349371 standard
0.102442 standard
1.0 standard
0.499998 standard
0.109853 standard
0.118701 standard
0.533105 standard
0.347167 standard
0.10223 standard
0.11204 standard
0.103001 standard
0.176748 standard
0.167142 standard
0.151503 standard
0.205727 standard
0.207542 standard
0.125568 standard
0.0331312 standard
0.00291813 standard
0.00284212 standard
0.23557 standard
0.367671 standard
0.136519 standard
1.0 standard
0.500123 standard
0.139016 standard
0.532492 standard
0.370118 standard
0.0677061 standard
0.102759 standard
0.076701 standard
0.164751 standard
0.109533 standard
0.162842 standard
0.115325 standard
0.0890792 standard
0.0893001 standard
0.196627 standard
0.225538 standard
0.130889 standard
0.0360051 standard
0.252861 standard
0.403865 standard
0.169743 standard
1.0 standard
0.500251 standard
0.153477 standard
0.540868 standard
0.371651 standard
0.059016 standard
0.106589 standard
0.0704611 standard
0.165213 standard
0.11313 standard
0.163714 standard
0.113145 standard
0.102976 standard
0.199636 standard
0.230594 standard
0.133495 standard
0.0379312 standard
0.260321 standard
0.423393 standard
0.183981 standard
1.0 standard
0.500325 standard
0.167603 standard
0.550457 standard
0.373343 standard
0.053895 standard
0.108957 standard
0.16955 standard
0.116792 standard
0.166302 standard
0.114315 standard
0.048579 standard
0.078354 standard
0.202599 standard
0.235785 standard
0.136346 standard
0.039112 standard
0.265398 standard
0.440459 standard
0.196171 standard
1.0 standard
0.500406 standard
0.264188 standard
0.660172 standard
0.393783 standard
0.0404425 standard
0.11705 standard
0.211662 standard
0.208899 standard
0.12501 standard
0.0376451 standard
0.073321 standard
0.212395 standard
0.272181 standard
0.17202 standard
0.0522134 standard
0.267564 standard
0.498349 standard
0.245159 standard
1.0 standard
0.502246 standard
0.314728 standard
0.718579 standard
0.40336 standard
0.0382419 standard
0.125148 standard
0.235097 standard
0.230801 standard
0.130463 standard
0.0364098 standard
0.0740853 standard
0.21332 standard
0.29104 standard
0.184306 standard
0.0574668 standard
0.263267 standard
0.509377 standard
0.257001 standard
1.0 standard
0.507269 standard
0.348116 standard
0.759623 standard
0.41497 standard
0.0383163 standard
0.131687 standard
0.249463 standard
0.245855 standard
0.135142 standard
0.0369219 standard
0.075787 standard
0.216139 standard
0.309522 standard
0.193514 standard
0.0613873 standard
0.26847 standard
0.524493 standard
0.267438 standard
0.0122604 standard
1.0 standard
0.0122604 standard
0.518436 standard
0.379252 standard
0.801449 standard
0.42937 standard
0.0394101 standard
0.13752 standard
0.264148 standard
0.260078 standard
0.142651 standard
0.0382536 standard
0.0784313 standard
0.221931 standard
0.327329 standard
0.205065 standard
0.0660677 standard
0.279529 standard
0.547164 standard
0.279012 standard
0.0158902 standard
1.0 standard
0.0158902 standard
0.540077 standard
0.404932 standard
0.833064 standard
0.440531 standard
0.0404068 standard
0.143874 standard
0.273127 standard
0.275596 standard
0.147202 standard
0.0394488 standard
0.0801637 standard
0.226515 standard
0.341517 standard
0.215228 standard
0.0696449 standard
0.288289 standard
0.564702 standard
0.288494 standard
0.0202641 standard
1.0 standard
0.0202641 standard
0.557845 standard
0.447832 standard
0.910365 standard
0.475747 standard
0.0437241 standard
0.156586 standard
0.300142 standard
0.300412 standard
0.160776 standard
0.0434984 standard
0.0862293 standard
0.243273 standard
0.37223 standard
0.234254 standard
0.0778297 standard
0.31404 standard
0.615279 standard
0.313525 standard
0.0266896 standard
1.0 standard
0.0266897 standard
0.606336 standard
0.491276 standard
0.990102 standard
0.517117 standard
0.0466949 standard
0.169218 standard
0.325763 standard
0.330104 standard
0.173941 standard
0.0472989 standard
0.0934683 standard
0.264909 standard
0.406395 standard
0.256433 standard
0.084912 standard
0.341618 standard
0.669528 standard
0.341475 standard
0.0318079 standard
1.0 standard
0.0318079 standard
0.659661 standard
0.499988 standard
1.00123 standard
0.518726 standard
0.0476267 standard
0.172787 standard
0.32913 standard
0.334083 standard
0.176349 standard
0.0476649 standard
0.0941691 standard
0.266176 standard
0.410072 standard
0.259053 standard
0.086526 standard
0.34485 standard
0.67553 standard
0.344687 standard
0.0349529 standard
0.975847 standard
0.0349529 standard
0.6657 standard
0.500381 standard
1.00001 standard
0.515467 standard
0.0472387 standard
0.171849 standard
0.329187 standard
0.332749 standard
0.173639 standard
0.0478807 standard
0.0919715 standard
0.261 standard
0.410203 standard
0.261249 standard
0.0865266 standard
0.342567 standard
0.671283 standard
0.342229 standard
0.0407372 standard
0.854803 standard
0.854803 standard
0.0406398 standard
0.661468 standard
0.503792 standard
1.0 standard
0.514795 standard
0.0472037 standard
0.171018 standard
0.328991 standard
0.333899 standard
0.172491 standard
0.0478278 standard
0.0923118 standard
0.263702 standard
0.411323 standard
0.259326 standard
0.0878764 standard
0.341958 standard
0.670664 standard
0.342187 standard
0.043851 standard
0.832055 standard
0.832054 standard
0.0437506 standard
0.661667 standard
0.504175 standard
1.0 standard
0.514276 standard
0.0460709 standard
0.173497 standard
0.331009 standard
0.333783 standard
0.173667 standard
0.0478468 standard
0.0916482 standard
0.260637 standard
0.411097 standard
0.259567 standard
0.088122 standard
0.343484 standard
0.671744 standard
0.34334 standard
0.0470761 standard
0.779318 standard
0.779318 standard
0.0470761 standard
0.662652 standard
0.509426 standard
1.00385 standard
0.510919 standard
0.0468628 standard
0.172667 standard
0.332956 standard
0.331882 standard
0.175015 standard
0.0471437 standard
0.0904549 standard
0.260564 standard
0.411927 standard
0.263893 standard
0.0888665 standard
0.343056 standard
0.668981 standard
0.342843 standard
0.0667767 standard
0.668872 standard
0.668872 standard
0.0667767 standard
0.661371 standard
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