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)

(1-Methyl-3-phenyl-1H-pyrazol-5-yl)methanol

Simulation outputs:

InChI=1S/C11H12N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.09718
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
Note 1 24,25 missing (saturated?)

Sample description:

Compound Type Concentration
(1-Methyl-3-phenyl-1H-pyrazol-5-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

15 16 17 18 19 20 21 22 23 24 25
15 3.894 -14.0 -14.0 0 0 0 0 0 0 0 0
16 0 3.894 -14.0 0 0 0 0 0 0 0 0
17 0 0 3.894 0 0 0 0 0 0 0 0
18 0 0 0 7.422 8.494 8.494 0 0 0 0 0
19 0 0 0 0 7.498 1.5 8.12 0 0 0 0
20 0 0 0 0 0 7.498 0 8.12 0 0 0
21 0 0 0 0 0 0 7.784 1.5 0 0 0
22 0 0 0 0 0 0 0 7.784 0 0 0
23 0 0 0 0 0 0 0 0 6.732 0 0
24 0 0 0 0 0 0 0 0 0 4.771 -14.0
25 0 0 0 0 0 0 0 0 0 0 4.771

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.66727 standard
0.204503 standard
0.0391847 standard
0.0910576 standard
0.0769528 standard
0.113479 standard
0.180531 standard
0.0852057 standard
0.198089 standard
0.1822 standard
1.0 standard
0.665783 standard
0.207478 standard
0.297757 standard
0.214914 standard
1.0 standard
0.666809 standard
0.206228 standard
0.236652 standard
0.235734 standard
0.129752 standard
0.18358 standard
0.127929 standard
1.0 standard
0.665208 standard
0.205383 standard
0.253187 standard
0.205192 standard
0.0548691 standard
0.1826 standard
0.126066 standard
1.0 standard
0.664783 standard
0.205096 standard
0.257214 standard
0.195587 standard
0.0433191 standard
0.0343641 standard
0.182883 standard
1.0 standard
0.665964 standard
0.205471 standard
0.0143311 standard
0.260163 standard
0.188062 standard
0.0408901 standard
0.1831 standard
0.119449 standard
1.0 standard
0.665481 standard
0.205187 standard
0.021992 standard
0.058073 standard
0.162984 standard
0.169983 standard
0.16392 standard
0.0608822 standard
0.198265 standard
0.152561 standard
1.0 standard
0.661362 standard
0.204767 standard
0.0282979 standard
0.0680986 standard
0.104843 standard
0.130507 standard
0.168017 standard
0.0691547 standard
0.201037 standard
0.169015 standard
1.0 standard
0.666515 standard
0.204806 standard
0.033211 standard
0.0785675 standard
0.0903667 standard
0.121257 standard
0.174144 standard
0.0770491 standard
0.200229 standard
0.176195 standard
1.0 standard
0.666014 standard
0.204531 standard
0.0366523 standard
0.0860013 standard
0.0817764 standard
0.116524 standard
0.178506 standard
0.0819634 standard
0.199466 standard
0.179596 standard
1.0 standard
0.667175 standard
0.204491 standard
0.0391828 standard
0.0910526 standard
0.0769488 standard
0.113473 standard
0.180522 standard
0.0852009 standard
0.198079 standard
0.18219 standard
1.0 standard
0.666327 standard
0.204277 standard
0.0411137 standard
0.0942499 standard
0.0733984 standard
0.111359 standard
0.182456 standard
0.0875068 standard
0.197256 standard
0.183761 standard
1.0 standard
0.665345 standard
0.204118 standard
0.041887 standard
0.0954716 standard
0.0719886 standard
0.110908 standard
0.182612 standard
0.088198 standard
0.197162 standard
0.183482 standard
1.0 standard
0.666429 standard
0.204219 standard
0.0426182 standard
0.0966206 standard
0.0708599 standard
0.109961 standard
0.183242 standard
0.0890072 standard
0.196433 standard
0.183923 standard
1.0 standard
0.664171 standard
0.203893 standard
0.0437884 standard
0.0981078 standard
0.0688951 standard
0.109297 standard
0.184229 standard
0.0900838 standard
0.196204 standard
0.184878 standard
1.0 standard
0.66511 standard
0.203989 standard
0.0443668 standard
0.0991631 standard
0.0681576 standard
0.10839 standard
0.183181 standard
0.091232 standard
0.195383 standard
0.184903 standard
1.0 standard
0.666531 standard
0.204129 standard
0.0449237 standard
0.0996329 standard
0.0674858 standard
0.109711 standard
0.183031 standard
0.0916693 standard
0.194134 standard
0.187459 standard
1.0 standard
0.666535 standard
0.204058 standard
0.0470363 standard
0.101725 standard
0.0644593 standard
0.108032 standard
0.185527 standard
0.0930517 standard
0.192339 standard
0.190014 standard
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