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)

7-Methylindan-4-ol

Simulation outputs:

InChI=1S/C10H12O/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6,11H,2-4H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05875
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12O/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6,11H,2-4H2,1H3
Note 1 21?22

Sample description:

Compound Type Concentration
7-Methylindan-4-ol 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

12 13 14 15 16 17 18 19 20 21 22
12 2.169 -14.0 -14.0 0 0 0 0 0 0 0 0
13 0 2.169 -14.0 0 0 0 0 0 0 0 0
14 0 0 2.169 0 0 0 0 0 0 0 0
15 0 0 0 2.063 -14.0 7.986 7.797 8.242 7.985 0 0
16 0 0 0 0 2.063 7.963 7.999 7.921 8.034 0 0
17 0 0 0 0 0 2.83 -14.0 0 0 0 0
18 0 0 0 0 0 0 2.83 0 0 0 0
19 0 0 0 0 0 0 0 2.83 -14.0 0 0
20 0 0 0 0 0 0 0 0 2.83 0 0
21 0 0 0 0 0 0 0 0 0 6.642 7.388
22 0 0 0 0 0 0 0 0 0 0 6.936

Spectra

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

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PPM Amplitude Peak Type
2.03637 0.0434928 standard
2.04969 0.168571 standard
2.06298 0.248941 standard
2.07632 0.169049 standard
2.08957 0.0466411 standard
2.1686 1.0 standard
2.81673 0.34296 standard
2.83004 0.668995 standard
2.84333 0.335344 standard
6.63576 0.1633 standard
6.64805 0.175787 standard
6.92975 0.175841 standard
6.94204 0.16322 standard
1.58891 0.0120701 standard
1.67699 0.0177191 standard
1.71765 0.0195191 standard
1.81714 0.0601783 standard
1.8699 0.0681491 standard
1.99299 0.102053 standard
2.05984 0.181097 standard
2.16906 1.0 standard
2.3456 0.0856964 standard
2.40134 0.0898334 standard
2.67579 0.329475 standard
2.83389 0.476302 standard
3.00866 0.118152 standard
3.14107 0.0331671 standard
6.52333 0.0790274 standard
6.70784 0.247046 standard
6.86996 0.24718 standard
7.0545 0.079008 standard
1.7606 0.0147891 standard
1.80087 0.0179401 standard
1.90905 0.071268 standard
1.93021 0.0681724 standard
1.9797 0.0420481 standard
2.05677 0.151273 standard
2.16911 1.0 standard
2.27706 0.0683743 standard
2.31235 0.0635231 standard
2.71523 0.290423 standard
2.8336 0.451634 standard
2.95867 0.134882 standard
6.56821 0.095203 standard
6.69119 0.208587 standard
6.88661 0.208811 standard
7.00959 0.095159 standard
1.84282 0.0180063 standard
1.86484 0.0201302 standard
1.9527 0.0857321 standard
2.05534 0.167415 standard
2.16811 1.0 standard
2.23238 0.076481 standard
2.25455 0.0640734 standard
2.73948 0.297456 standard
2.8334 0.490148 standard
2.92981 0.165087 standard
6.5888 0.110392 standard
6.68107 0.199258 standard
6.89663 0.199255 standard
6.9889 0.110389 standard
1.86951 0.0203661 standard
1.88627 0.0222014 standard
1.96661 0.0964755 standard
2.05655 0.182755 standard
2.16844 1.00001 standard
2.74838 0.315854 standard
2.83319 0.531493 standard
2.91982 0.18753 standard
6.59544 0.120917 standard
6.6774 0.205302 standard
6.9003 0.205813 standard
6.98236 0.120644 standard
1.89083 0.0221162 standard
1.90343 0.0236322 standard
1.97735 0.103663 standard
2.05759 0.193219 standard
2.16856 1.00002 standard
2.7557 0.323174 standard
2.83293 0.556013 standard
2.91133 0.203074 standard
6.60058 0.127061 standard
6.67433 0.205275 standard
6.90337 0.205266 standard
6.97722 0.127046 standard
1.98167 0.0333464 standard
2.02167 0.137326 standard
2.06159 0.225756 standard
2.10138 0.169724 standard
2.14248 0.081261 standard
2.1686 1.0 standard
2.79119 0.345372 standard
2.83093 0.63998 standard
2.87067 0.278007 standard
6.62238 0.148801 standard
6.65935 0.18949 standard
6.91845 0.188978 standard
6.95532 0.14798 standard
2.00912 0.0379533 standard
2.03579 0.150051 standard
2.0624 0.238121 standard
2.08898 0.172144 standard
2.11547 0.0525331 standard
2.1686 1.0 standard
2.8038 0.350223 standard
2.83037 0.659472 standard
2.85695 0.305573 standard
6.62922 0.155896 standard
6.6538 0.183 standard
6.9239 0.183205 standard
6.94858 0.155699 standard
2.02278 0.0401208 standard
2.04275 0.159333 standard
2.06272 0.244656 standard
2.08266 0.171371 standard
2.10257 0.0497616 standard
2.1686 1.0 standard
2.81022 0.348747 standard
2.83017 0.665505 standard
2.85012 0.319159 standard
6.63249 0.159313 standard
6.65093 0.179889 standard
6.92677 0.179885 standard
6.94521 0.159355 standard
2.03096 0.0426175 standard
2.04692 0.163989 standard
2.06289 0.247164 standard
2.07884 0.16978 standard
2.09484 0.0487035 standard
2.1686 1.0 standard
2.81412 0.346865 standard
2.83008 0.667403 standard
2.84605 0.327735 standard
6.63447 0.161411 standard
6.64924 0.177686 standard
6.92856 0.177674 standard
6.94333 0.161409 standard
2.03637 0.0435038 standard
2.04969 0.168614 standard
2.06298 0.249004 standard
2.07632 0.169092 standard
2.08957 0.046653 standard
2.1686 1.0 standard
2.81673 0.343047 standard
2.83004 0.669165 standard
2.84333 0.335429 standard
6.63576 0.163359 standard
6.64805 0.175929 standard
6.92975 0.175928 standard
6.94204 0.163361 standard
2.04023 0.0441176 standard
2.05164 0.168991 standard
2.06304 0.250241 standard
2.07445 0.168427 standard
2.08586 0.0463892 standard
2.1686 1.0 standard
2.81859 0.342118 standard
2.83 0.671069 standard
2.8414 0.338727 standard
6.63665 0.164227 standard
6.64716 0.17485 standard
6.93054 0.174885 standard
6.94115 0.164186 standard
2.04181 0.045199 standard
2.05241 0.170165 standard
2.06306 0.251083 standard
2.07373 0.167624 standard
2.08433 0.0455933 standard
2.1686 1.0 standard
2.81935 0.340922 standard
2.82999 0.670526 standard
2.84063 0.339376 standard
6.63705 0.164803 standard
6.64686 0.172719 standard
6.93094 0.173045 standard
6.94075 0.165764 standard
2.0431 0.0451683 standard
2.05309 0.170971 standard
2.06308 0.251202 standard
2.07305 0.168361 standard
2.08304 0.0452497 standard
2.1686 1.0 standard
2.81999 0.342583 standard
2.82999 0.67076 standard
2.83996 0.340656 standard
6.63735 0.166131 standard
6.64656 0.173109 standard
6.93124 0.173107 standard
6.94045 0.166253 standard
2.04532 0.0453749 standard
2.05424 0.171707 standard
2.0631 0.251156 standard
2.07199 0.168927 standard
2.08081 0.0454799 standard
2.1686 1.0 standard
2.82109 0.343303 standard
2.82995 0.672718 standard
2.83884 0.341119 standard
6.63784 0.167746 standard
6.64607 0.171557 standard
6.93173 0.171628 standard
6.93986 0.167819 standard
2.04632 0.045365 standard
2.05473 0.171974 standard
2.06311 0.250549 standard
2.07151 0.168323 standard
2.07992 0.0453828 standard
2.1686 1.0 standard
2.82155 0.341257 standard
2.82995 0.672722 standard
2.83837 0.341185 standard
6.63804 0.167795 standard
6.64587 0.171434 standard
6.93193 0.171508 standard
6.93966 0.16787 standard
2.04716 0.0456194 standard
2.05514 0.170649 standard
2.06314 0.251659 standard
2.0711 0.16837 standard
2.07913 0.0453077 standard
2.1686 1.0 standard
2.82198 0.341971 standard
2.82995 0.672759 standard
2.83794 0.341138 standard
6.63824 0.167901 standard
6.64567 0.170714 standard
6.93213 0.171411 standard
6.93946 0.167426 standard
2.05083 0.0454674 standard
2.05701 0.171126 standard
2.06318 0.252581 standard
2.0693 0.170044 standard
2.07541 0.0455581 standard
2.1686 1.0 standard
2.82379 0.342509 standard
2.82995 0.673031 standard
2.83607 0.343697 standard
6.63913 0.169591 standard
6.64488 0.169581 standard
6.93292 0.16968 standard
6.93857 0.169693 standard
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