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-Pyrid-3-ylbenzoic acid

Simulation outputs:

InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02840
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)
Note 1 18,19?20,21
Note 2 17?22

Sample description:

Compound Type Concentration
4-Pyrid-3-ylbenzoic acid 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

16 17 18 19 20 21 22 23
16 7.569 8.636 0 0 0 0 5.072 1.184
17 0 8.182 0 0 0 0 1.594 1.643
18 0 0 7.778 1.5 8.557 0 0 0
19 0 0 0 7.778 0 8.557 0 0
20 0 0 0 0 7.984 1.5 0 0
21 0 0 0 0 0 7.984 0 0
22 0 0 0 0 0 0 8.539 0
23 0 0 0 0 0 0 0 8.855

Spectra

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

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PPM Amplitude Peak Type
0.219808 standard
0.241547 standard
0.243684 standard
0.222304 standard
0.873581 standard
0.999484 standard
1.00052 standard
0.874376 standard
0.362093 standard
0.358272 standard
0.375205 standard
0.387385 standard
0.387386 standard
0.375205 standard
0.702694 standard
0.0809951 standard
0.116496 standard
0.269403 standard
0.249478 standard
1.0 standard
0.998843 standard
0.336675 standard
0.328638 standard
0.147031 standard
0.244183 standard
0.219112 standard
0.198202 standard
0.174005 standard
0.380774 standard
0.11192 standard
0.145365 standard
0.189947 standard
0.456078 standard
0.999628 standard
1.0 standard
0.401437 standard
0.351161 standard
0.192351 standard
0.27669 standard
0.263816 standard
0.246047 standard
0.22301 standard
0.464294 standard
0.131453 standard
0.163476 standard
0.196835 standard
0.22337 standard
0.391142 standard
0.999798 standard
1.00001 standard
0.390846 standard
0.317697 standard
0.222217 standard
0.295987 standard
0.288606 standard
0.273372 standard
0.251648 standard
0.511659 standard
0.139086 standard
0.170381 standard
0.200351 standard
0.214945 standard
0.214646 standard
0.426823 standard
0.999348 standard
1.0 standard
0.427442 standard
0.320362 standard
0.233754 standard
0.303479 standard
0.297818 standard
0.283649 standard
0.262502 standard
0.530214 standard
0.145415 standard
0.17634 standard
0.203272 standard
0.212382 standard
0.461962 standard
0.999821 standard
1.0 standard
0.462978 standard
0.322068 standard
0.244593 standard
0.310465 standard
0.306182 standard
0.293042 standard
0.272511 standard
0.546348 standard
0.184657 standard
0.208396 standard
0.228024 standard
0.213841 standard
0.67508 standard
0.99953 standard
1.00002 standard
0.675268 standard
0.343991 standard
0.301167 standard
0.338896 standard
0.347846 standard
0.345536 standard
0.333082 standard
0.633604 standard
0.201845 standard
0.221324 standard
0.237365 standard
0.218607 standard
0.769108 standard
0.999961 standard
1.0 standard
0.769171 standard
0.354865 standard
0.324327 standard
0.354333 standard
0.365858 standard
0.365861 standard
0.354333 standard
0.665786 standard
0.207467 standard
0.229345 standard
0.241792 standard
0.222061 standard
0.82018 standard
1.00003 standard
0.99999 standard
0.818439 standard
0.361512 standard
0.336749 standard
0.362449 standard
0.374547 standard
0.377478 standard
0.365877 standard
0.681893 standard
0.216692 standard
0.235276 standard
0.244586 standard
0.223468 standard
0.852583 standard
1.00022 standard
0.999375 standard
0.85279 standard
0.36131 standard
0.350454 standard
0.372727 standard
0.384408 standard
0.384408 standard
0.372727 standard
0.695084 standard
0.21981 standard
0.241548 standard
0.243686 standard
0.222305 standard
0.873579 standard
0.999484 standard
1.00052 standard
0.874375 standard
0.362094 standard
0.358272 standard
0.375207 standard
0.387387 standard
0.387387 standard
0.375206 standard
0.702696 standard
0.222152 standard
0.244332 standard
0.245515 standard
0.219091 standard
0.891075 standard
0.998308 standard
1.00018 standard
0.889348 standard
0.364447 standard
0.358983 standard
0.378607 standard
0.390637 standard
0.390647 standard
0.37861 standard
0.721286 standard
0.224028 standard
0.245882 standard
0.245763 standard
0.229712 standard
0.897259 standard
1.0009 standard
1.00085 standard
0.902554 standard
0.363215 standard
0.363203 standard
0.377828 standard
0.390665 standard
0.390665 standard
0.377829 standard
0.718467 standard
0.223736 standard
0.251816 standard
0.245842 standard
0.223569 standard
0.905021 standard
0.996849 standard
1.00116 standard
0.899137 standard
0.362767 standard
0.362757 standard
0.381388 standard
0.393171 standard
0.393171 standard
0.381387 standard
0.711214 standard
0.227671 standard
0.24943 standard
0.249432 standard
0.227681 standard
0.913239 standard
1.00093 standard
1.00094 standard
0.913246 standard
0.364183 standard
0.3673 standard
0.383478 standard
0.396441 standard
0.396441 standard
0.383478 standard
0.721294 standard
0.23089 standard
0.24591 standard
0.245836 standard
0.223384 standard
0.919455 standard
1.0011 standard
1.00087 standard
0.914277 standard
0.36887 standard
0.368864 standard
0.384748 standard
0.397706 standard
0.397706 standard
0.384748 standard
0.722587 standard
0.22596 standard
0.248053 standard
0.248054 standard
0.225967 standard
0.923431 standard
1.00121 standard
0.993445 standard
0.923534 standard
0.365624 standard
0.365619 standard
0.384811 standard
0.396265 standard
0.396265 standard
0.384811 standard
0.734625 standard
0.229615 standard
0.2439 standard
0.252467 standard
0.220307 standard
0.216542 standard
0.933269 standard
0.993275 standard
1.00135 standard
0.93121 standard
0.370615 standard
0.37079 standard
0.391619 standard
0.403325 standard
0.393187 standard
0.380097 standard
0.72039 standard
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