Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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2-(4-Chlorobenzyl)-6-methyl-2,3-dihydropyridazin-3-one

Simulation outputs:

InChI=1S/C12H11ClN2O/c1-9-2-7-12(16)15(14-9)8-10-3-5-11(13)6-4-10/h2-7H,8H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04078
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H11ClN2O/c1-9-2-7-12(16)15(14-9)8-10-3-5-11(13)6-4-10/h2-7H,8H2,1H3
Note 1 23,24?21,22
Note 2 20?25

Sample description:

Compound Type Concentration
2-(4-Chlorobenzyl)-6-methyl-2,3-dihydropyridazin-3-one 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

17 18 19 20 21 22 23 24 25 26 27
17 2.366 -14.0 -14.0 0 0 0 0 0 0 0 0
18 0 2.366 -14.0 0 0 0 0 0 0 0 0
19 0 0 2.366 0 0 0 0 0 0 0 0
20 0 0 0 7.05 0 0 0 0 9.937 0 0
21 0 0 0 0 7.263 1.5 7.285 0 0 0 0
22 0 0 0 0 0 7.263 0 7.285 0 0 0
23 0 0 0 0 0 0 7.398 1.5 0 0 0
24 0 0 0 0 0 0 0 7.398 0 0 0
25 0 0 0 0 0 0 0 0 7.484 0 0
26 0 0 0 0 0 0 0 0 0 5.303 -14.0
27 0 0 0 0 0 0 0 0 0 0 5.303

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.666366 standard
0.162151 standard
0.17466 standard
0.261329 standard
0.309395 standard
0.311038 standard
0.262865 standard
0.174975 standard
0.162367 standard
1.0 standard
0.666267 standard
0.091769 standard
0.31482 standard
0.796436 standard
0.819899 standard
0.0828771 standard
0.0985142 standard
1.0 standard
0.665919 standard
0.112701 standard
0.242784 standard
0.121709 standard
0.541402 standard
0.553998 standard
0.298507 standard
0.12074 standard
0.118128 standard
1.0 standard
0.666151 standard
0.125034 standard
0.219779 standard
0.137844 standard
0.465943 standard
0.471617 standard
0.274019 standard
0.173593 standard
0.129232 standard
1.0 standard
0.665442 standard
0.129349 standard
0.21326 standard
0.148781 standard
0.444447 standard
0.448631 standard
0.30264 standard
0.133039 standard
1.0 standard
0.665499 standard
0.132915 standard
0.208361 standard
0.158809 standard
0.428363 standard
0.431593 standard
0.348892 standard
0.136186 standard
1.0 standard
0.666231 standard
0.150686 standard
0.187798 standard
0.216045 standard
0.357298 standard
0.357729 standard
0.219149 standard
0.192951 standard
0.151947 standard
1.0 standard
0.666621 standard
0.156302 standard
0.181194 standard
0.238619 standard
0.334232 standard
0.334079 standard
0.23943 standard
0.182754 standard
0.156959 standard
1.0 standard
0.666787 standard
0.159208 standard
0.177937 standard
0.250234 standard
0.322134 standard
0.322734 standard
0.250954 standard
0.178706 standard
0.159625 standard
1.0 standard
0.664978 standard
0.160824 standard
0.175811 standard
0.257744 standard
0.314172 standard
0.31557 standard
0.256807 standard
0.176258 standard
0.161096 standard
1.0 standard
0.666654 standard
0.162179 standard
0.174691 standard
0.261374 standard
0.30945 standard
0.311093 standard
0.262911 standard
0.175005 standard
0.162395 standard
1.0 standard
0.666241 standard
0.163229 standard
0.173971 standard
0.266042 standard
0.306621 standard
0.308052 standard
0.264551 standard
0.174181 standard
0.163377 standard
1.0 standard
0.66519 standard
0.163446 standard
0.173467 standard
0.266132 standard
0.306317 standard
0.306278 standard
0.267152 standard
0.173671 standard
0.163601 standard
1.0 standard
0.665894 standard
0.164172 standard
0.172425 standard
0.267913 standard
0.30356 standard
0.30514 standard
0.268287 standard
0.172581 standard
0.164287 standard
1.0 standard
0.665969 standard
0.167255 standard
0.169353 standard
0.268785 standard
0.301761 standard
0.304195 standard
0.270967 standard
0.169445 standard
0.167317 standard
1.0 standard
0.666584 standard
0.167374 standard
0.169362 standard
0.2702 standard
0.301527 standard
0.301723 standard
0.270426 standard
0.169439 standard
0.167426 standard
1.0 standard
0.666008 standard
0.167322 standard
0.16921 standard
0.271462 standard
0.301715 standard
0.301753 standard
0.271934 standard
0.16934 standard
0.16743 standard
1.0 standard
0.665737 standard
0.168256 standard
0.168257 standard
0.272767 standard
0.29877 standard
0.298954 standard
0.275956 standard
0.168312 standard
0.168302 standard
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