Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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6-(4-Chlorophenyl)-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03794
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)
Note 1 21,22?19,20
Note 2 17,18?15,16

Sample description:

Compound Type Concentration
6-(4-Chlorophenyl)-2,3,4,5-tetrahydropyridazin-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

15 16 17 18 19 20 21 22
15 7.505 1.5 8.509 0 0 0 0 0
16 0 7.505 0 8.509 0 0 0 0
17 0 0 7.717 1.5 0 0 0 0
18 0 0 0 7.717 0 0 0 0
19 0 0 0 0 2.648 -14.0 9.058 9.058
20 0 0 0 0 0 2.648 9.058 9.058
21 0 0 0 0 0 0 3.075 -14.0
22 0 0 0 0 0 0 0 3.075

Spectra

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PPM Amplitude Peak Type
0.475145 standard
1.00075 standard
0.544598 standard
0.539632 standard
0.995913 standard
0.470756 standard
0.804984 standard
0.916325 standard
0.917249 standard
0.804219 standard
0.0510942 standard
0.114911 standard
0.434669 standard
0.508829 standard
0.508838 standard
0.434453 standard
0.114926 standard
0.0511181 standard
0.16173 standard
1.0 standard
0.999627 standard
0.161775 standard
0.0942503 standard
0.128043 standard
0.146131 standard
0.476297 standard
0.431945 standard
0.475772 standard
0.475784 standard
0.431963 standard
0.475769 standard
0.146124 standard
0.128081 standard
0.0942666 standard
0.287445 standard
1.0 standard
0.999936 standard
0.2871 standard
0.13342 standard
0.158538 standard
0.224127 standard
0.518554 standard
0.434067 standard
0.461252 standard
0.461265 standard
0.434087 standard
0.517777 standard
0.223991 standard
0.158495 standard
0.133331 standard
0.386683 standard
0.999413 standard
1.0 standard
0.387094 standard
0.151657 standard
0.173416 standard
0.268767 standard
0.541768 standard
0.440306 standard
0.460801 standard
0.460815 standard
0.440326 standard
0.540798 standard
0.26848 standard
0.173531 standard
0.15182 standard
0.429064 standard
0.999317 standard
1.00001 standard
0.429533 standard
0.169481 standard
0.188325 standard
0.56676 standard
0.449695 standard
0.464395 standard
0.464414 standard
0.449719 standard
0.565718 standard
0.188496 standard
0.169719 standard
0.466454 standard
1.00001 standard
0.999946 standard
0.46681 standard
0.330632 standard
0.809113 standard
0.530212 standard
0.530243 standard
0.803538 standard
0.33061 standard
0.684264 standard
0.999163 standard
1.0 standard
0.683586 standard
0.423518 standard
0.954819 standard
0.564183 standard
0.568583 standard
0.946833 standard
0.423478 standard
0.775023 standard
0.999878 standard
1.0 standard
0.774017 standard
0.454704 standard
1.00014 standard
0.567224 standard
0.567282 standard
0.991435 standard
0.454654 standard
0.801994 standard
0.975531 standard
0.974507 standard
0.803844 standard
0.466895 standard
1.00015 standard
0.549739 standard
0.549811 standard
0.990865 standard
0.466832 standard
0.804416 standard
0.937692 standard
0.939883 standard
0.804264 standard
0.475215 standard
1.00076 standard
0.544679 standard
0.539712 standard
0.995914 standard
0.470825 standard
0.806224 standard
0.91584 standard
0.916496 standard
0.804928 standard
0.477598 standard
1.00029 standard
0.536798 standard
0.536894 standard
0.991028 standard
0.477511 standard
0.80735 standard
0.9018 standard
0.902001 standard
0.809349 standard
0.48697 standard
1.00125 standard
0.537298 standard
0.5374 standard
0.991901 standard
0.486876 standard
0.812021 standard
0.892968 standard
0.891528 standard
0.81102 standard
0.490627 standard
1.00034 standard
0.52299 standard
0.523097 standard
0.991222 standard
0.490528 standard
0.812872 standard
0.891301 standard
0.886686 standard
0.819106 standard
0.493744 standard
1.0 standard
0.522453 standard
0.522575 standard
0.990309 standard
0.49363 standard
0.816319 standard
0.881703 standard
0.878888 standard
0.814744 standard
0.494308 standard
1.0 standard
0.516062 standard
0.5216 standard
0.989155 standard
0.494181 standard
0.817677 standard
0.881294 standard
0.882588 standard
0.813056 standard
0.493779 standard
1.0006 standard
0.519637 standard
0.519832 standard
0.997585 standard
0.493588 standard
0.816244 standard
0.878118 standard
0.873883 standard
0.82189 standard
0.507657 standard
1.00388 standard
0.511355 standard
0.511526 standard
0.99185 standard
0.507493 standard
0.840842 standard
0.858514 standard
0.856157 standard
0.831924 standard
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