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)

4-Isopropylbenzyl alcohol

Simulation outputs:

InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.12114
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
Note 1 Peak for 22,23 is missing. Contamination exists. All other peaks are fitted.
Note 2 Oscar Li

Sample description:

Compound Type Concentration
4-Isopropylbenzyl alcohol Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16 17 18 19 20 21 22 23 24
12 1.278 -12.691 0 0 0 0 0 0 0 0 0 0 6.93
13 0 1.278 0 0 0 0 0 0 0 0 0 0 6.93
14 0 0 1.278 0 0 0 0 0 0 0 0 0 6.93
15 0 0 0 1.278 0 -12.691 0 0 0 0 0 0 6.93
16 0 0 0 0 1.278 0 0 0 0 0 0 0 6.93
17 0 0 0 0 0 1.278 0 0 0 0 0 0 6.93
18 0 0 0 0 0 0 7.324 1.48 7.788 0 0 0 0
19 0 0 0 0 0 0 0 7.324 0 7.788 0 0 0
20 0 0 0 0 0 0 0 0 7.259 1.479 0 0 0
21 0 0 0 0 0 0 0 0 0 7.259 0 0 0
22 0 0 0 0 0 0 0 0 0 0 4.669 -12.4 0
23 0 0 0 0 0 0 0 0 0 0 0 4.669 0
24 0 0 0 0 0 0 0 0 0 0 0 0 2.938

Spectra

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

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PPM Amplitude Peak Type
0.997906 standard
1.0 standard
0.0062489 standard
0.0315471 standard
0.0739431 standard
0.101617 standard
0.0765531 standard
0.0327702 standard
0.0062739 standard
0.455394 standard
0.150494 standard
0.258306 standard
0.258608 standard
0.151005 standard
0.767242 standard
1.0 standard
0.0123831 standard
0.0428392 standard
0.0161091 standard
0.0667 standard
0.0194361 standard
0.0695683 standard
0.0437771 standard
0.0188311 standard
0.00433412 standard
0.463503 standard
0.883521 standard
0.852991 standard
1.0 standard
0.00951713 standard
0.0368954 standard
0.065497 standard
0.0767155 standard
0.053339 standard
0.0231563 standard
0.00462913 standard
0.453712 standard
0.041243 standard
0.778987 standard
0.0412361 standard
0.895075 standard
1.00001 standard
0.00839413 standard
0.0342122 standard
0.067595 standard
0.0829111 standard
0.0590223 standard
0.0239161 standard
0.00485813 standard
0.449971 standard
0.0509183 standard
0.630197 standard
0.0509291 standard
0.911288 standard
1.0 standard
0.00809112 standard
0.034178 standard
0.0673736 standard
0.0841613 standard
0.0609744 standard
0.0258452 standard
0.00498713 standard
0.448685 standard
0.056415 standard
0.547263 standard
0.547263 standard
0.0564121 standard
0.923558 standard
1.0 standard
0.00787225 standard
0.034514 standard
0.0675028 standard
0.086755 standard
0.0649331 standard
0.0260882 standard
0.005089 standard
0.451025 standard
0.0616624 standard
0.485968 standard
0.485967 standard
0.061673 standard
0.988551 standard
1.00001 standard
0.00695433 standard
0.0307155 standard
0.072385 standard
0.0953679 standard
0.0774129 standard
0.0319507 standard
0.00628812 standard
0.455046 standard
0.108572 standard
0.315724 standard
0.315531 standard
0.108767 standard
1.0 standard
0.999909 standard
0.00624404 standard
0.0311152 standard
0.0720301 standard
0.100086 standard
0.0747773 standard
0.0328724 standard
0.00628004 standard
0.455046 standard
0.135063 standard
0.277647 standard
0.277641 standard
0.134879 standard
0.996578 standard
1.0 standard
0.0062406 standard
0.031999 standard
0.0749034 standard
0.0984032 standard
0.0766413 standard
0.0328855 standard
0.0062579 standard
0.454853 standard
0.150311 standard
0.258029 standard
0.258309 standard
0.150588 standard
1.0 standard
0.999064 standard
0.00626467 standard
0.0322022 standard
0.0772241 standard
0.102606 standard
0.076753 standard
0.0328363 standard
0.00626878 standard
0.455769 standard
0.160795 standard
0.248402 standard
0.248402 standard
0.160795 standard
0.999196 standard
1.00007 standard
0.00625674 standard
0.0326693 standard
0.0773467 standard
0.102234 standard
0.0767468 standard
0.0326336 standard
0.00625584 standard
0.455099 standard
0.167521 standard
0.241065 standard
0.240319 standard
0.168418 standard
1.00019 standard
0.999743 standard
0.00623367 standard
0.0326048 standard
0.0746804 standard
0.0996427 standard
0.0756908 standard
0.0326752 standard
0.00624472 standard
0.453964 standard
0.172153 standard
0.235134 standard
0.235134 standard
0.172153 standard
1.00042 standard
1.00125 standard
0.00624469 standard
0.0324361 standard
0.0750752 standard
0.102472 standard
0.0759363 standard
0.032117 standard
0.00624669 standard
0.454919 standard
0.174908 standard
0.23353 standard
0.233956 standard
0.174143 standard
0.996072 standard
1.00033 standard
0.0062036 standard
0.0319758 standard
0.0744605 standard
0.0993822 standard
0.0768176 standard
0.0326964 standard
0.00624281 standard
0.453249 standard
0.175358 standard
0.230184 standard
0.23062 standard
0.17657 standard
0.996793 standard
1.00003 standard
0.00621869 standard
0.0316546 standard
0.076687 standard
0.101447 standard
0.0770125 standard
0.0323143 standard
0.00623669 standard
0.453711 standard
0.17929 standard
0.227581 standard
0.227521 standard
0.178671 standard
0.996515 standard
1.00003 standard
0.00624979 standard
0.0323923 standard
0.0758881 standard
0.102933 standard
0.076124 standard
0.0327159 standard
0.00624079 standard
0.453933 standard
0.180445 standard
0.226841 standard
0.226841 standard
0.180445 standard
1.00003 standard
0.999872 standard
0.00623978 standard
0.0317277 standard
0.0768853 standard
0.0999142 standard
0.077296 standard
0.0319646 standard
0.00623168 standard
0.454154 standard
0.180414 standard
0.226445 standard
0.226408 standard
0.181864 standard
0.997029 standard
1.0 standard
0.00625683 standard
0.032613 standard
0.0771378 standard
0.103779 standard
0.0752148 standard
0.0323989 standard
0.00622976 standard
0.454615 standard
0.182488 standard
0.224174 standard
0.224126 standard
0.183642 standard
0.999976 standard
1.0 standard
0.00625787 standard
0.0326698 standard
0.075885 standard
0.101145 standard
0.0783473 standard
0.0327384 standard
0.00625281 standard
0.454062 standard
0.185508 standard
0.220012 standard
0.220012 standard
0.185508 standard
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