Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

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NMRFAM Servers

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 None
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 Saturated1
CDCl3 Solvent 100%
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
0.997964 standard
1.0 standard
0.00622572 standard
0.0305803 standard
0.0755072 standard
0.099376 standard
0.0735646 standard
0.0328714 standard
0.00625472 standard
0.454526 standard
0.150207 standard
0.257814 standard
0.258115 standard
0.150717 standard
0.767824 standard
1.0 standard
0.0123451 standard
0.041913 standard
0.0158521 standard
0.0634591 standard
0.0471281 standard
0.0192471 standard
0.068065 standard
0.0466351 standard
0.019689 standard
0.00435013 standard
0.463201 standard
0.882944 standard
0.854522 standard
1.0 standard
0.00951612 standard
0.0367902 standard
0.0663491 standard
0.07725 standard
0.053195 standard
0.0218861 standard
0.00460712 standard
0.453711 standard
0.0412421 standard
0.778985 standard
0.041236 standard
0.896872 standard
1.00001 standard
0.00843713 standard
0.0352825 standard
0.0688571 standard
0.0832816 standard
0.0591906 standard
0.0247675 standard
0.00488513 standard
0.451074 standard
0.051043 standard
0.631741 standard
0.0510541 standard
0.915956 standard
1.0 standard
0.00813025 standard
0.034768 standard
0.0686583 standard
0.084643 standard
0.0624554 standard
0.0256391 standard
0.005004 standard
0.450368 standard
0.0566264 standard
0.549316 standard
0.549315 standard
0.0566242 standard
0.926696 standard
1.0 standard
0.00789913 standard
0.034864 standard
0.0681721 standard
0.0873704 standard
0.0644307 standard
0.0264252 standard
0.005106 standard
0.451989 standard
0.0617941 standard
0.487007 standard
0.487006 standard
0.0618051 standard
0.987961 standard
1.00002 standard
0.00697823 standard
0.0315602 standard
0.0719991 standard
0.098515 standard
0.0764487 standard
0.0323448 standard
0.00630302 standard
0.455531 standard
0.108687 standard
0.31606 standard
0.315867 standard
0.108883 standard
0.997021 standard
1.00009 standard
0.00624538 standard
0.0309858 standard
0.0749378 standard
0.100792 standard
0.0752097 standard
0.0327235 standard
0.0062735 standard
0.455218 standard
0.135114 standard
0.277752 standard
0.277746 standard
0.13493 standard
0.998859 standard
1.0 standard
0.00626472 standard
0.032171 standard
0.0763955 standard
0.0990054 standard
0.0764434 standard
0.0329724 standard
0.00627572 standard
0.455724 standard
0.150599 standard
0.258523 standard
0.258804 standard
0.150876 standard
1.0 standard
0.998557 standard
0.00623178 standard
0.0308082 standard
0.0770092 standard
0.10118 standard
0.076446 standard
0.0318575 standard
0.00624278 standard
0.454836 standard
0.160466 standard
0.247893 standard
0.247893 standard
0.160466 standard
1.00007 standard
0.999018 standard
0.00622857 standard
0.0316079 standard
0.0753841 standard
0.100385 standard
0.0773144 standard
0.03207 standard
0.00624274 standard
0.454128 standard
0.167164 standard
0.240551 standard
0.239806 standard
0.168059 standard
1.00019 standard
1.0001 standard
0.00625181 standard
0.0327022 standard
0.0768739 standard
0.102123 standard
0.0777018 standard
0.0327339 standard
0.00626172 standard
0.455345 standard
0.172677 standard
0.235849 standard
0.235849 standard
0.172677 standard
1.00034 standard
1.00124 standard
0.00624469 standard
0.0319909 standard
0.0756791 standard
0.10415 standard
0.0760948 standard
0.032789 standard
0.00626283 standard
0.455413 standard
0.175098 standard
0.233783 standard
0.23421 standard
0.174332 standard
0.994517 standard
1.00033 standard
0.0062166 standard
0.0316111 standard
0.0755855 standard
0.100734 standard
0.0765953 standard
0.0327703 standard
0.00625781 standard
0.453325 standard
0.175388 standard
0.230222 standard
0.230658 standard
0.176599 standard
0.998064 standard
1.00003 standard
0.00622169 standard
0.0316154 standard
0.0751528 standard
0.101406 standard
0.0768895 standard
0.0327183 standard
0.00625069 standard
0.453708 standard
0.179289 standard
0.22758 standard
0.22752 standard
0.17867 standard
0.998276 standard
1.00003 standard
0.00622468 standard
0.0311578 standard
0.074825 standard
0.100865 standard
0.0762531 standard
0.032582 standard
0.00623775 standard
0.453439 standard
0.180248 standard
0.226594 standard
0.226594 standard
0.180248 standard
0.999969 standard
1.0 standard
0.00623878 standard
0.0313629 standard
0.0768817 standard
0.101466 standard
0.077919 standard
0.0326184 standard
0.00624878 standard
0.454641 standard
0.180607 standard
0.226688 standard
0.22665 standard
0.182059 standard
0.997755 standard
1.0 standard
0.00624774 standard
0.0315368 standard
0.0771378 standard
0.10148 standard
0.0761551 standard
0.0327569 standard
0.00624674 standard
0.454365 standard
0.182388 standard
0.224051 standard
0.224003 standard
0.183541 standard
0.997359 standard
1.0 standard
0.00624988 standard
0.0326269 standard
0.0765209 standard
0.101217 standard
0.0764123 standard
0.0326685 standard
0.00623781 standard
0.453292 standard
0.185192 standard
0.219638 standard
0.219638 standard
0.185192 standard
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