Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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5,7-Dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Simulation outputs:

InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00920
Temperature 298 K
pH 7.4
InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Note 1 Have contamination
Note 2 Oscar Li

Sample description:

Compound Type Concentration
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one solute 100mM
Acetone-d6 solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

22 23 24 25 26 27 28 29 30 31
22 3.839 -12.245 0 0 0 0 0 0 0 0
23 0 3.839 -12.4 0 0 0 0 0 0 0
24 0 0 3.839 0 0 0 0 0 0 0
25 0 0 0 7.548 1.506 8.8 0 0 0 0
26 0 0 0 0 7.548 0 8.8 0 0 0
27 0 0 0 0 0 7.001 1.5 0 0 0
28 0 0 0 0 0 0 7.001 0 0 0
29 0 0 0 0 0 0 0 6.294 1.956 0
30 0 0 0 0 0 0 0 0 6.426 0
31 0 0 0 0 0 0 0 0 0 8.201

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.147196 standard
0.154069 standard
0.15335 standard
0.14643 standard
0.210395 standard
0.224206 standard
0.224353 standard
0.209882 standard
0.26789 standard
9.125e-06 standard
1.0 standard
0.114313 standard
0.199806 standard
0.199963 standard
0.114641 standard
0.137256 standard
0.298984 standard
0.29886 standard
0.136908 standard
0.268949 standard
4.125e-06 standard
1.0 standard
0.124612 standard
0.181896 standard
0.181971 standard
0.124736 standard
0.162174 standard
0.272227 standard
0.272161 standard
0.162061 standard
0.26876 standard
1.0 standard
0.130494 standard
0.173271 standard
0.173411 standard
0.130703 standard
0.175584 standard
0.25871 standard
0.25879 standard
0.175498 standard
0.268446 standard
2.125e-06 standard
1.0 standard
0.132616 standard
0.170537 standard
0.170572 standard
0.132665 standard
0.180181 standard
0.254271 standard
0.254356 standard
0.180076 standard
0.268302 standard
1.0 standard
0.134265 standard
0.168427 standard
0.16833 standard
0.134131 standard
0.183684 standard
0.250722 standard
0.250699 standard
0.183751 standard
0.268236 standard
1.0 standard
0.142097 standard
0.159267 standard
0.158999 standard
0.141782 standard
0.200072 standard
0.234478 standard
0.234326 standard
0.20007 standard
0.267943 standard
1.0 standard
0.1445 standard
0.155994 standard
0.156425 standard
0.14498 standard
0.205748 standard
0.228733 standard
0.228488 standard
0.205754 standard
0.267911 standard
1.0 standard
0.146196 standard
0.154797 standard
0.154799 standard
0.146198 standard
0.208908 standard
0.225619 standard
0.226186 standard
0.208367 standard
0.267898 standard
1.0 standard
0.147187 standard
0.154059 standard
0.153341 standard
0.146421 standard
0.210389 standard
0.224196 standard
0.224342 standard
0.209876 standard
0.26789 standard
1.0 standard
0.149448 standard
0.150892 standard
0.150893 standard
0.149449 standard
0.215331 standard
0.21931 standard
0.218438 standard
0.215165 standard
0.267898 standard
1.0 standard
0.149843 standard
0.151078 standard
0.151078 standard
0.149844 standard
0.215582 standard
0.21899 standard
0.219 standard
0.214542 standard
0.267891 standard
1.0 standard
0.14951 standard
0.149511 standard
0.150608 standard
0.150608 standard
0.215585 standard
0.219587 standard
0.218533 standard
0.215368 standard
0.267885 standard
1.0 standard
0.149862 standard
0.149862 standard
0.151077 standard
0.151077 standard
0.215508 standard
0.218486 standard
0.218884 standard
0.21642 standard
0.267884 standard
1.0 standard
0.150147 standard
0.150148 standard
0.150148 standard
0.150148 standard
0.217273 standard
0.217559 standard
0.217296 standard
0.217036 standard
0.267876 standard
1.0 standard
0.149927 standard
0.149927 standard
0.149928 standard
0.149927 standard
0.217364 standard
0.21761 standard
0.217899 standard
0.216047 standard
0.267875 standard
1.0 standard
0.149854 standard
0.149855 standard
0.149855 standard
0.149855 standard
0.216802 standard
0.216732 standard
0.217051 standard
0.217873 standard
0.267875 standard
1.0 standard
0.150145 standard
0.150145 standard
0.150146 standard
0.150146 standard
0.216373 standard
0.216595 standard
0.216584 standard
0.217851 standard
0.267874 standard
1.0 standard
0.150598 standard
0.150598 standard
0.150598 standard
0.150598 standard
0.218423 standard
0.216982 standard
0.217275 standard
0.216976 standard
0.267874 standard
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