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-5-chloro-1H-imidazol-4-yl)methanol

Simulation outputs:

InChI=1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03196
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
Note 1 22,23 weak intensity (saturated)

Sample description:

Compound Type Concentration
(2-Butyl-5-chloro-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

13 14 15 16 17 18 19 20 21 22 23
13 0.871 -14.0 -14.0 8.03 8.03 0 0 0 0 0 0
14 0 0.871 -14.0 8.03 8.03 0 0 0 0 0 0
15 0 0 0.871 8.03 8.03 0 0 0 0 0 0
16 0 0 0 1.278 -14.0 6.78 6.78 0 0 0 0
17 0 0 0 0 1.278 6.78 6.78 0 0 0 0
18 0 0 0 0 0 1.63 -14.0 8.195 8.195 0 0
19 0 0 0 0 0 0 1.63 8.195 8.195 0 0
20 0 0 0 0 0 0 0 2.655 -14.0 0 0
21 0 0 0 0 0 0 0 0 2.655 0 0
22 0 0 0 0 0 0 0 0 0 4.537 -14.0
23 0 0 0 0 0 0 0 0 0 0 4.537

Spectra

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

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PPM Amplitude Peak Type
0.35846 standard
0.749626 standard
0.394932 standard
0.0375626 standard
0.128459 standard
0.239484 standard
0.238491 standard
0.125705 standard
0.0352415 standard
0.072922 standard
0.178424 standard
0.182238 standard
0.297301 standard
0.175953 standard
0.176197 standard
0.0661876 standard
0.25778 standard
0.505787 standard
0.257595 standard
1.0 standard
0.0266601 standard
0.0702601 standard
0.586284 standard
0.428944 standard
0.25596 standard
0.206192 standard
0.194419 standard
0.21953 standard
0.199845 standard
0.225894 standard
0.135845 standard
0.132847 standard
0.0472051 standard
0.0120561 standard
0.0128901 standard
0.220066 standard
0.340396 standard
0.0934223 standard
1.0 standard
0.110004 standard
0.116925 standard
0.533467 standard
0.369542 standard
0.170325 standard
0.180626 standard
0.151797 standard
0.122062 standard
0.161721 standard
0.169134 standard
0.166828 standard
0.188596 standard
0.131395 standard
0.048227 standard
0.00330613 standard
0.242598 standard
0.361398 standard
0.127807 standard
1.0 standard
0.134746 standard
0.124233 standard
0.530255 standard
0.369484 standard
0.0643602 standard
0.149003 standard
0.180132 standard
0.12786 standard
0.149766 standard
0.111674 standard
0.103012 standard
0.164272 standard
0.202602 standard
0.142968 standard
0.0518431 standard
0.256541 standard
0.39937 standard
0.162473 standard
1.0 standard
0.148293 standard
0.537826 standard
0.372921 standard
0.056006 standard
0.142063 standard
0.18245 standard
0.155996 standard
0.108569 standard
0.11137 standard
0.169383 standard
0.210694 standard
0.147962 standard
0.053138 standard
0.262045 standard
0.417627 standard
0.176124 standard
1.0 standard
0.161853 standard
0.545441 standard
0.37576 standard
0.051283 standard
0.137298 standard
0.187261 standard
0.163502 standard
0.107882 standard
0.0500061 standard
0.0870693 standard
0.175067 standard
0.219674 standard
0.152628 standard
0.054486 standard
0.26573 standard
0.434129 standard
0.188127 standard
1.0 standard
0.255527 standard
0.64906 standard
0.390532 standard
0.0405784 standard
0.129904 standard
0.219849 standard
0.211931 standard
0.11681 standard
0.0350944 standard
0.0765661 standard
0.193111 standard
0.270283 standard
0.16844 standard
0.0621261 standard
0.269627 standard
0.492831 standard
0.235927 standard
1.0 standard
0.302579 standard
0.707324 standard
0.397241 standard
0.039036 standard
0.128354 standard
0.231315 standard
0.224113 standard
0.12233 standard
0.0347976 standard
0.0753649 standard
0.191284 standard
0.286179 standard
0.170072 standard
0.0636716 standard
0.262144 standard
0.500422 standard
0.249816 standard
1.0 standard
0.329385 standard
0.730957 standard
0.398381 standard
0.0382173 standard
0.127485 standard
0.236577 standard
0.230544 standard
0.124631 standard
0.0349245 standard
0.0745486 standard
0.18854 standard
0.292296 standard
0.169758 standard
0.172934 standard
0.0642259 standard
0.258608 standard
0.502931 standard
0.255172 standard
1.0 standard
0.346471 standard
0.742591 standard
0.398215 standard
0.0377523 standard
0.127666 standard
0.239159 standard
0.235199 standard
0.125833 standard
0.0351107 standard
0.0738441 standard
0.180162 standard
0.185893 standard
0.29504 standard
0.172041 standard
0.17423 standard
0.0648825 standard
0.257374 standard
0.50405 standard
0.256587 standard
1.0 standard
0.358448 standard
0.749566 standard
0.394771 standard
0.0375567 standard
0.12832 standard
0.23968 standard
0.238492 standard
0.125717 standard
0.0352366 standard
0.072904 standard
0.17868 standard
0.182525 standard
0.297227 standard
0.176106 standard
0.176481 standard
0.0662288 standard
0.257743 standard
0.505565 standard
0.257514 standard
1.0 standard
0.36547 standard
0.753454 standard
0.392364 standard
0.037722 standard
0.128492 standard
0.242007 standard
0.239988 standard
0.126314 standard
0.0359856 standard
0.0716607 standard
0.179538 standard
0.182162 standard
0.298086 standard
0.177452 standard
0.177223 standard
0.066721 standard
0.25707 standard
0.503942 standard
0.256552 standard
1.0 standard
0.368174 standard
0.754466 standard
0.390248 standard
0.0369096 standard
0.127225 standard
0.241882 standard
0.240741 standard
0.12671 standard
0.0355546 standard
0.0714262 standard
0.179426 standard
0.181954 standard
0.299399 standard
0.179071 standard
0.178201 standard
0.067428 standard
0.257508 standard
0.505027 standard
0.258164 standard
1.0 standard
0.370915 standard
0.755009 standard
0.390574 standard
0.036878 standard
0.128382 standard
0.240575 standard
0.242428 standard
0.127523 standard
0.0355767 standard
0.0710647 standard
0.178727 standard
0.180825 standard
0.298424 standard
0.179055 standard
0.177911 standard
0.0677425 standard
0.25823 standard
0.505048 standard
0.258023 standard
1.0 standard
0.375149 standard
0.75632 standard
0.387683 standard
0.0368494 standard
0.128273 standard
0.242094 standard
0.243996 standard
0.127145 standard
0.0357401 standard
0.0703299 standard
0.178034 standard
0.180065 standard
0.299578 standard
0.179613 standard
0.178448 standard
0.0682579 standard
0.257946 standard
0.506377 standard
0.257925 standard
1.0 standard
0.377911 standard
0.758513 standard
0.389169 standard
0.0372608 standard
0.128321 standard
0.242004 standard
0.244106 standard
0.128048 standard
0.0362009 standard
0.0701204 standard
0.179035 standard
0.181003 standard
0.299498 standard
0.18025 standard
0.178754 standard
0.068321 standard
0.258077 standard
0.506058 standard
0.25757 standard
1.0 standard
0.379844 standard
0.759305 standard
0.387699 standard
0.0372809 standard
0.127583 standard
0.241621 standard
0.245724 standard
0.1278 standard
0.0361681 standard
0.0699188 standard
0.178768 standard
0.180566 standard
0.298658 standard
0.180378 standard
0.178885 standard
0.0686564 standard
0.257867 standard
0.506116 standard
0.25764 standard
1.0 standard
0.38439 standard
0.758358 standard
0.385585 standard
0.0362573 standard
0.127867 standard
0.244116 standard
0.245296 standard
0.128086 standard
0.0359822 standard
0.069521 standard
0.17879 standard
0.180433 standard
0.300137 standard
0.181118 standard
0.17948 standard
0.0691101 standard
0.258506 standard
0.505485 standard
0.258427 standard
1.0 standard
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