Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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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 0.06537
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 22, 23 saturated with water, also have contamination
Note 2 Oscar Li

Sample description:

Compound Type Concentration
4-isopropylbenzyl alcohol Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16 17 18 19 20 21 22 23 24
12 1.251 -12.4 0 0 0 0 0 0 0 0 0 0 6.915
13 0 1.251 0 0 0 0 0 0 0 0 0 0 7.007
14 0 0 1.251 0 0 0 0 0 0 0 0 0 6.962
15 0 0 0 1.251 0 -12.4 0 0 0 0 0 0 7.003
16 0 0 0 0 1.251 0 0 0 0 0 0 0 6.964
17 0 0 0 0 0 1.251 0 0 0 0 0 0 6.912
18 0 0 0 0 0 0 7.297 3.325 8.221 0 0 0 0
19 0 0 0 0 0 0 0 7.297 0 8.221 0 0 0
20 0 0 0 0 0 0 0 0 7.231 1.594 0 0 0
21 0 0 0 0 0 0 0 0 0 7.231 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 2.911

Spectra

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

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PPM Amplitude Peak Type
1.0004 standard
0.992294 standard
0.00624072 standard
0.032231 standard
0.0786596 standard
0.101876 standard
0.0788106 standard
0.0328486 standard
0.00625072 standard
0.580982 standard
0.149591 standard
0.267288 standard
0.267288 standard
0.149591 standard
0.689093 standard
0.897491 standard
0.0111001 standard
0.0387864 standard
0.0143781 standard
0.0608864 standard
0.0435821 standard
0.0174801 standard
0.0639871 standard
0.0434361 standard
0.018355 standard
0.00382913 standard
0.534908 standard
1.0 standard
0.853733 standard
1.0 standard
0.009521 standard
0.037512 standard
0.068085 standard
0.0782881 standard
0.0560761 standard
0.0230021 standard
0.00458912 standard
0.581937 standard
0.0326721 standard
0.962143 standard
0.0326631 standard
0.895312 standard
1.0 standard
0.00842712 standard
0.0355223 standard
0.070961 standard
0.0841812 standard
0.0614092 standard
0.024967 standard
0.00485925 standard
0.577544 standard
0.0413501 standard
0.764043 standard
0.041348 standard
0.910253 standard
1.0 standard
0.00811213 standard
0.034974 standard
0.0722842 standard
0.0867332 standard
0.063627 standard
0.0256615 standard
0.00496912 standard
0.577983 standard
0.0460012 standard
0.045214 standard
0.657674 standard
0.0452141 standard
0.0460293 standard
0.92263 standard
1.00001 standard
0.00787825 standard
0.0346757 standard
0.072929 standard
0.0885311 standard
0.0659192 standard
0.0265751 standard
0.00507325 standard
0.576887 standard
0.050981 standard
0.047039 standard
0.565837 standard
0.565837 standard
0.047038 standard
0.0509794 standard
0.986225 standard
1.00006 standard
0.00697522 standard
0.0316179 standard
0.0742814 standard
0.0966929 standard
0.0788904 standard
0.032558 standard
0.00609103 standard
0.581934 standard
0.100164 standard
0.33109 standard
0.33109 standard
0.100165 standard
1.00005 standard
0.998136 standard
0.00626237 standard
0.0320586 standard
0.0774281 standard
0.100392 standard
0.0787308 standard
0.0329725 standard
0.00628104 standard
0.5826 standard
0.13174 standard
0.289239 standard
0.289239 standard
0.13174 standard
1.0004 standard
0.992074 standard
0.0062416 standard
0.0323129 standard
0.0786616 standard
0.101878 standard
0.0788107 standard
0.0328711 standard
0.00625272 standard
0.580981 standard
0.14894 standard
0.267327 standard
0.267254 standard
0.149589 standard
1.00065 standard
0.9951 standard
0.00624356 standard
0.0323316 standard
0.0791269 standard
0.102749 standard
0.0791391 standard
0.0329241 standard
0.00624256 standard
0.582803 standard
0.160507 standard
0.254422 standard
0.254439 standard
0.160024 standard
1.00015 standard
0.999179 standard
0.00624066 standard
0.0327492 standard
0.0792618 standard
0.102546 standard
0.0792764 standard
0.0327017 standard
0.00624457 standard
0.582744 standard
0.168166 standard
0.246374 standard
0.246374 standard
0.168166 standard
1.00048 standard
0.999198 standard
0.00624072 standard
0.0327064 standard
0.0794706 standard
0.102453 standard
0.079218 standard
0.0327003 standard
0.00624967 standard
0.582596 standard
0.174204 standard
0.240594 standard
0.240619 standard
0.173442 standard
1.0 standard
0.997223 standard
0.00623669 standard
0.0326383 standard
0.0791291 standard
0.103306 standard
0.0794451 standard
0.0326631 standard
0.00623469 standard
0.581865 standard
0.176214 standard
0.239237 standard
0.240264 standard
0.17619 standard
1.0 standard
0.997887 standard
0.00622768 standard
0.0327389 standard
0.0792667 standard
0.103096 standard
0.0794169 standard
0.0327284 standard
0.00623068 standard
0.581804 standard
0.177681 standard
0.236522 standard
0.236522 standard
0.177681 standard
1.0 standard
0.999325 standard
0.00623066 standard
0.032721 standard
0.0793948 standard
0.103248 standard
0.0793978 standard
0.0327443 standard
0.00623966 standard
0.581764 standard
0.18302 standard
0.233198 standard
0.233092 standard
0.183017 standard
1.0 standard
0.99933 standard
0.00624775 standard
0.0327161 standard
0.0793616 standard
0.103176 standard
0.0796083 standard
0.032726 standard
0.00623568 standard
0.581743 standard
0.182393 standard
0.233875 standard
0.233875 standard
0.182393 standard
0.999732 standard
1.0 standard
0.00623965 standard
0.0327445 standard
0.0796576 standard
0.102992 standard
0.0793629 standard
0.0327535 standard
0.00622765 standard
0.581638 standard
0.183542 standard
0.230727 standard
0.230734 standard
0.184707 standard
0.999622 standard
1.00003 standard
0.0062558 standard
0.0327338 standard
0.0795021 standard
0.104412 standard
0.0797335 standard
0.032812 standard
0.00623865 standard
0.582015 standard
0.187205 standard
0.23075 standard
0.23075 standard
0.187205 standard
0.999514 standard
1.0 standard
0.00623972 standard
0.0327275 standard
0.0796947 standard
0.105047 standard
0.0796997 standard
0.032817 standard
0.00624372 standard
0.581819 standard
0.190631 standard
0.226979 standard
0.22455 standard
0.188959 standard
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