Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Isochromanone

Simulation outputs:

InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01285
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
Note 1 16,17?18,19
Note 2 14?15
Note 3 12?13

Sample description:

Compound Type Concentration
3-Isochromanone Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

16 17 14 12 13 15 18 19
16 3.718 -16.16 0 0 0 0 0 0
17 0 3.718 0 0 0 0 0 0
14 0 0 7.252 7.528 1.078 0 0 0
12 0 0 0 7.347 7.491 1.078 0 0
13 0 0 0 0 7.312 7.491 0 0
15 0 0 0 0 0 7.228 1.0 1.0
18 0 0 0 0 0 0 5.319 -15.63
19 0 0 0 0 0 0 0 5.319

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.805619 standard
0.132029 standard
0.256265 standard
0.193779 standard
0.208619 standard
0.0804033 standard
0.179296 standard
0.173163 standard
0.247419 standard
0.155096 standard
0.0497816 standard
1.125e-06 standard
0.737281 standard
0.67783 standard
0.0307121 standard
1.0 standard
0.0292641 standard
1.125e-06 standard
0.973675 standard
0.882344 standard
0.0600201 standard
1.0 standard
0.0534101 standard
1.0 standard
0.887675 standard
0.0994702 standard
0.77908 standard
0.07261 standard
1.0 standard
0.877533 standard
0.116947 standard
0.623293 standard
0.67478 standard
0.0806651 standard
1.0 standard
0.868566 standard
0.130822 standard
0.551131 standard
0.585496 standard
0.20751 standard
0.08914 standard
1.0 standard
0.817952 standard
0.273095 standard
0.293688 standard
0.245016 standard
0.261248 standard
0.275195 standard
0.156512 standard
0.0315742 standard
1.0 standard
0.805665 standard
0.118962 standard
0.295485 standard
0.287644 standard
0.185109 standard
0.219967 standard
0.0874385 standard
0.189348 standard
0.172849 standard
0.2544 standard
0.144234 standard
0.0417619 standard
1.0 standard
0.805721 standard
0.132116 standard
0.256428 standard
0.193821 standard
0.208662 standard
0.0805171 standard
0.179319 standard
0.173186 standard
0.247353 standard
0.155112 standard
0.0497816 standard
1.0 standard
0.8026 standard
0.139994 standard
0.200341 standard
0.170281 standard
0.166675 standard
0.200802 standard
0.20847 standard
0.0817653 standard
0.179922 standard
0.176579 standard
0.129732 standard
0.121234 standard
0.15768 standard
0.155672 standard
0.1645 standard
0.0559267 standard
1.0 standard
0.796258 standard
0.145819 standard
0.193314 standard
0.166546 standard
0.168273 standard
0.203285 standard
0.207442 standard
0.0827838 standard
0.183189 standard
0.181119 standard
0.119105 standard
0.145226 standard
0.146467 standard
0.169416 standard
0.0621976 standard
1.0 standard
0.808929 standard
0.146706 standard
0.190703 standard
0.168746 standard
0.170581 standard
0.204565 standard
0.206664 standard
0.0848489 standard
0.187624 standard
0.115806 standard
0.139754 standard
0.174501 standard
0.0661736 standard
1.0 standard
0.798559 standard
0.149754 standard
0.188645 standard
0.173991 standard
0.206815 standard
0.0848815 standard
0.18676 standard
0.115383 standard
0.134174 standard
0.135716 standard
0.179569 standard
0.0676751 standard
1.0 standard
0.802504 standard
0.15168 standard
0.187089 standard
0.176633 standard
0.207809 standard
0.0872423 standard
0.187034 standard
0.115743 standard
0.136332 standard
0.180466 standard
0.0692 standard
1.0 standard
0.805784 standard
0.152964 standard
0.183574 standard
0.17627 standard
0.200327 standard
0.200608 standard
0.0889378 standard
0.186724 standard
0.186366 standard
0.111066 standard
0.128671 standard
0.184277 standard
0.0726056 standard
1.0 standard
0.799498 standard
0.15386 standard
0.186838 standard
0.178396 standard
0.209345 standard
0.0901674 standard
0.189853 standard
0.114424 standard
0.127817 standard
0.183155 standard
0.0744677 standard
1.0 standard
0.802606 standard
0.157262 standard
0.185003 standard
0.178051 standard
0.203416 standard
0.203534 standard
0.0886561 standard
0.192919 standard
0.111326 standard
0.127688 standard
0.183415 standard
0.0766331 standard
1.0 standard
0.8058 standard
0.158568 standard
0.180263 standard
0.185912 standard
0.21183 standard
0.0924925 standard
0.187855 standard
0.187782 standard
0.113927 standard
0.12422 standard
0.191906 standard
0.0756474 standard
1.0 standard
0.789883 standard
0.157556 standard
0.178541 standard
0.182129 standard
0.203383 standard
0.0944696 standard
0.19486 standard
0.11432 standard
0.121518 standard
0.187894 standard
0.0797114 standard
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