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-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol

Simulation outputs:

InChI=1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01069
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3
Note 1 24?25
Note 2 22?23
Note 3 27,28 weak (szaturated?)

Sample description:

Compound Type Concentration
{2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}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

19 20 21 22 23 24 25 26 27 28
19 3.868 7.56 7.56 0 0 0 0 0 0 0
20 0 3.873 -14.0 0 0 0 0 0 0 0
21 0 0 3.873 0 0 0 0 0 0 0
22 0 0 0 5.537 6.81 6.55 1.5 0 0 0
23 0 0 0 0 5.978 1.5 6.55 0 0 0
24 0 0 0 0 0 5.451 0.5 0 0 0
25 0 0 0 0 0 0 6.343 0 0 0
26 0 0 0 0 0 0 0 6.521 0 0
27 0 0 0 0 0 0 0 0 4.755 11.2
28 0 0 0 0 0 0 0 0 0 4.754

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.0195283 standard
0.468637 standard
0.468809 standard
0.0202517 standard
0.333226 standard
0.101873 standard
0.103071 standard
0.134623 standard
0.00320237 standard
0.0500489 standard
0.0537187 standard
0.0872175 standard
0.0502566 standard
0.0536861 standard
0.00549103 standard
0.0316677 standard
0.0311303 standard
0.111856 standard
0.114025 standard
0.244127 standard
0.242197 standard
0.0454371 standard
0.0245023 standard
1.0 standard
0.665293 standard
0.335854 standard
0.206373 standard
0.445195 standard
0.45474 standard
0.273412 standard
1.0 standard
0.665161 standard
0.334029 standard
0.0186651 standard
0.0654933 standard
0.235196 standard
0.236614 standard
0.326541 standard
0.349856 standard
1.0 standard
0.666191 standard
0.334511 standard
0.0548672 standard
0.0611481 standard
0.170898 standard
0.163488 standard
0.12642 standard
0.158289 standard
0.373705 standard
0.149725 standard
1.0 standard
0.665428 standard
0.334657 standard
0.0541431 standard
0.0680312 standard
0.182709 standard
0.112773 standard
0.144369 standard
0.37071 standard
0.150286 standard
1.0 standard
0.66556 standard
0.334289 standard
0.0562712 standard
0.168727 standard
0.165782 standard
0.103457 standard
0.140568 standard
0.355849 standard
0.153211 standard
1.0 standard
0.657322 standard
0.33409 standard
0.081644 standard
0.162066 standard
0.0116603 standard
0.0460274 standard
0.059427 standard
0.0713441 standard
0.0920611 standard
0.0546924 standard
0.079106 standard
0.0347281 standard
0.26743 standard
0.217762 standard
1.0 standard
0.642586 standard
0.331877 standard
0.0900033 standard
0.0922113 standard
0.15663 standard
0.00682304 standard
0.0467147 standard
0.0550243 standard
0.0689182 standard
0.085551 standard
0.0487615 standard
0.0509449 standard
0.0552257 standard
0.0148604 standard
0.0276603 standard
0.172284 standard
0.212588 standard
0.252202 standard
0.0351811 standard
1.0 standard
0.0125744 standard
0.604367 standard
0.0125144 standard
0.333203 standard
0.0960472 standard
0.0982977 standard
0.14733 standard
0.00522504 standard
0.0480349 standard
0.0542325 standard
0.0707395 standard
0.085067 standard
0.0496981 standard
0.0533644 standard
0.00996332 standard
0.0285152 standard
0.0271562 standard
0.129257 standard
0.140391 standard
0.199252 standard
0.265349 standard
0.0382514 standard
1.0 standard
0.0157694 standard
0.547048 standard
0.0161149 standard
0.333664 standard
0.0996168 standard
0.100468 standard
0.141397 standard
0.00407012 standard
0.0490249 standard
0.0540499 standard
0.0740892 standard
0.0862425 standard
0.0496608 standard
0.0531474 standard
0.00735724 standard
0.0302713 standard
0.0291984 standard
0.118051 standard
0.124104 standard
0.205487 standard
0.26611 standard
0.0417525 standard
1.0 standard
0.0203127 standard
0.468999 standard
0.468846 standard
0.0189416 standard
0.333174 standard
0.101858 standard
0.103056 standard
0.134603 standard
0.0032025 standard
0.050041 standard
0.0537107 standard
0.0872045 standard
0.0502485 standard
0.0536781 standard
0.00549004 standard
0.0316627 standard
0.0311252 standard
0.11184 standard
0.114008 standard
0.244091 standard
0.242162 standard
0.0454301 standard
0.0244983 standard
1.0 standard
0.0244099 standard
0.407527 standard
0.40752 standard
0.0244129 standard
0.333405 standard
0.101999 standard
0.102934 standard
0.127695 standard
0.128088 standard
0.0512966 standard
0.0538151 standard
0.0852482 standard
0.0897597 standard
0.0512245 standard
0.0536718 standard
0.00421708 standard
0.0332553 standard
0.0328941 standard
0.109136 standard
0.108088 standard
0.256766 standard
0.201727 standard
0.0490526 standard
0.0303384 standard
1.0 standard
0.0271146 standard
0.388559 standard
0.388524 standard
0.0260831 standard
0.333547 standard
0.103805 standard
0.104655 standard
0.128194 standard
0.127885 standard
0.0511742 standard
0.053739 standard
0.0871537 standard
0.091429 standard
0.0516227 standard
0.0531843 standard
0.00369124 standard
0.0344384 standard
0.0341454 standard
0.108055 standard
0.10574 standard
0.252949 standard
0.185831 standard
0.0511967 standard
0.0327704 standard
1.0 standard
0.0293119 standard
0.3726 standard
0.372231 standard
0.0281 standard
0.333165 standard
0.102612 standard
0.103894 standard
0.125123 standard
0.125518 standard
0.0512529 standard
0.0537471 standard
0.0898163 standard
0.0918733 standard
0.0520166 standard
0.0530617 standard
0.00324947 standard
0.0344728 standard
0.0342859 standard
0.108994 standard
0.105695 standard
0.244305 standard
0.179978 standard
0.0528616 standard
0.0359715 standard
1.0 standard
0.0337776 standard
0.34635 standard
0.346354 standard
0.0345127 standard
0.333931 standard
0.105173 standard
0.106033 standard
0.123875 standard
0.123337 standard
0.0520287 standard
0.0542972 standard
0.091834 standard
0.0939318 standard
0.0530369 standard
0.0536347 standard
0.00247605 standard
0.0365679 standard
0.0364772 standard
0.108383 standard
0.10437 standard
0.192463 standard
0.168096 standard
0.0558555 standard
0.0411301 standard
1.0 standard
0.0366062 standard
0.336807 standard
0.336787 standard
0.0368512 standard
0.334325 standard
0.105983 standard
0.106866 standard
0.124168 standard
0.123634 standard
0.051983 standard
0.0542599 standard
0.0932499 standard
0.0953762 standard
0.0529435 standard
0.0525413 standard
0.0374072 standard
0.0373737 standard
0.108819 standard
0.104218 standard
0.177332 standard
0.167751 standard
0.0571734 standard
0.0439545 standard
1.0 standard
0.0392018 standard
0.328928 standard
0.32893 standard
0.0392018 standard
0.334312 standard
0.104252 standard
0.105189 standard
0.120988 standard
0.120503 standard
0.052646 standard
0.0546425 standard
0.093813 standard
0.0952797 standard
0.0535816 standard
0.0530866 standard
0.0373896 standard
0.03747 standard
0.109584 standard
0.10157 standard
0.114311 standard
0.167075 standard
0.163676 standard
0.0588381 standard
0.0461555 standard
1.0 standard
0.0519195 standard
0.296062 standard
0.296047 standard
0.0532105 standard
0.333593 standard
0.105201 standard
0.105756 standard
0.120092 standard
0.119012 standard
0.0541838 standard
0.0558088 standard
0.100595 standard
0.102263 standard
0.0558747 standard
0.05515 standard
0.0409264 standard
0.0412235 standard
0.108913 standard
0.0847139 standard
0.0862124 standard
0.149603 standard
0.153131 standard
0.066945 standard
0.0582066 standard
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