Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Sec-butylbenzene

Simulation outputs:

InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01575
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
Sec-butylbenzene Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 17 18 24 14 15 16 22 20 19 21 23
11 0.794 -12.5 -12.5 7.388 7.388 0 0 0 0 0 0 0 0 0
12 0 0.794 -12.5 7.388 7.388 0 0 0 0 0 0 0 0 0
13 0 0 0.794 7.388 7.388 0 0 0 0 0 0 0 0 0
17 0 0 0 1.595 -12.4 7.416 0 0 0 0 0 0 0 0
18 0 0 0 0 1.595 7.416 0 0 0 0 0 0 0 0
24 0 0 0 0 0 2.594 6.827 6.827 6.827 0 0 0 0 0
14 0 0 0 0 0 0 1.217 -12.5 -12.5 0 0 0 0 0
15 0 0 0 0 0 0 0 1.217 -12.5 0 0 0 0 0
16 0 0 0 0 0 0 0 0 1.217 0 0 0 0 0
22 0 0 0 0 0 0 0 0 0 7.203 7.516 1.736 0 0
20 0 0 0 0 0 0 0 0 0 0 7.279 7.973 1.817 0
19 0 0 0 0 0 0 0 0 0 0 0 7.162 7.973 1.736
21 0 0 0 0 0 0 0 0 0 0 0 0 7.279 7.516
23 0 0 0 0 0 0 0 0 0 0 0 0 0 7.203

Spectra

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

Help

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PPM Amplitude Peak Type
0.480353 standard
0.976824 standard
0.489447 standard
0.997033 standard
1.00075 standard
0.0835627 standard
0.318828 standard
0.472691 standard
0.317735 standard
0.0821368 standard
0.0215971 standard
0.077966 standard
0.153858 standard
0.152965 standard
0.0793662 standard
0.0215571 standard
0.0301798 standard
0.0604705 standard
0.0384851 standard
0.0442744 standard
0.146867 standard
0.0717381 standard
0.0621542 standard
0.0486861 standard
0.0899813 standard
0.0711241 standard
0.071002 standard
0.163602 standard
0.197395 standard
0.198861 standard
0.177283 standard
0.261483 standard
0.279446 standard
0.219797 standard
0.299895 standard
0.108484 standard
0.0274121 standard
0.0311231 standard
0.0740261 standard
0.0543616 standard
0.0370244 standard
0.0533961 standard
0.323087 standard
0.191991 standard
0.348787 standard
0.529128 standard
0.149051 standard
0.058832 standard
0.0249051 standard
0.0909551 standard
0.0996111 standard
0.0329014 standard
0.0191353 standard
0.07684 standard
0.0277012 standard
0.02031 standard
0.015517 standard
0.0166471 standard
0.0446371 standard
0.0240361 standard
0.049502 standard
0.0454743 standard
0.0347054 standard
0.04031 standard
0.0168411 standard
0.0170041 standard
0.00440813 standard
0.0164081 standard
1.0 standard
0.00657112 standard
0.0691292 standard
0.139211 standard
0.0941134 standard
0.427405 standard
0.265161 standard
0.179368 standard
0.548486 standard
0.680303 standard
0.0613075 standard
0.0542142 standard
0.176755 standard
0.090031 standard
0.043352 standard
0.139685 standard
0.159144 standard
0.0909742 standard
0.120344 standard
0.0533172 standard
0.028485 standard
0.0258592 standard
0.0222952 standard
0.0585653 standard
0.0769223 standard
0.0767211 standard
0.0705107 standard
0.0342441 standard
0.00853625 standard
0.00546613 standard
0.008672 standard
0.00818712 standard
0.023186 standard
0.0339282 standard
0.0652231 standard
1.0 standard
0.197101 standard
0.0295744 standard
0.0216331 standard
0.013514 standard
0.006814 standard
0.124867 standard
0.219337 standard
0.593516 standard
0.364165 standard
0.792877 standard
0.91553 standard
0.0684755 standard
0.0651902 standard
0.228334 standard
0.135137 standard
0.212376 standard
0.240899 standard
0.174967 standard
0.04125 standard
0.0392368 standard
0.0277828 standard
0.0760381 standard
0.108872 standard
0.110133 standard
0.107289 standard
0.0555719 standard
0.0135731 standard
0.00909804 standard
0.016043 standard
0.013702 standard
0.0523081 standard
0.0867792 standard
0.205661 standard
1.0 standard
0.905493 standard
0.19436 standard
0.0424893 standard
0.017129 standard
0.0303373 standard
0.0151041 standard
0.254781 standard
0.664926 standard
0.401589 standard
0.886458 standard
1.0 standard
0.0732455 standard
0.0708562 standard
0.247916 standard
0.155749 standard
0.275249 standard
0.19649 standard
0.0466404 standard
0.0451417 standard
0.0293508 standard
0.0826376 standard
0.12279 standard
0.123917 standard
0.120933 standard
0.06413 standard
0.0156631 standard
0.0108742 standard
0.020813 standard
0.020472 standard
0.066705 standard
0.102151 standard
0.215601 standard
0.941631 standard
0.841583 standard
0.178215 standard
0.100105 standard
0.0566724 standard
0.0366984 standard
0.012124 standard
0.019698 standard
0.268486 standard
0.683852 standard
0.405241 standard
0.901617 standard
1.00002 standard
0.0724484 standard
0.0708782 standard
0.248904 standard
0.164191 standard
0.287942 standard
0.202187 standard
0.0482001 standard
0.0470849 standard
0.0285404 standard
0.0825901 standard
0.127328 standard
0.123239 standard
0.0667279 standard
0.0162629 standard
0.0112746 standard
0.019217 standard
0.0250548 standard
0.020739 standard
0.0746343 standard
0.0534182 standard
0.116436 standard
0.203583 standard
0.800491 standard
0.738111 standard
0.151632 standard
0.145551 standard
0.101376 standard
0.0683223 standard
0.038939 standard
0.0225226 standard
0.37516 standard
0.87302 standard
0.454198 standard
0.976996 standard
1.0 standard
0.0811729 standard
0.277109 standard
0.385802 standard
0.25006 standard
0.0667065 standard
0.0240194 standard
0.0779047 standard
0.142527 standard
0.142811 standard
0.0770273 standard
0.0201912 standard
0.0195243 standard
0.0410447 standard
0.0309211 standard
0.030511 standard
0.117889 standard
0.0685364 standard
0.118128 standard
0.237135 standard
0.131353 standard
0.175872 standard
0.345502 standard
0.307584 standard
0.276816 standard
0.29137 standard
0.216557 standard
0.204491 standard
0.0680481 standard
0.0517156 standard
0.431928 standard
0.943369 standard
0.475518 standard
0.997386 standard
1.0 standard
0.0835936 standard
0.301639 standard
0.433646 standard
0.287521 standard
0.0761447 standard
0.0220941 standard
0.0777278 standard
0.149566 standard
0.149729 standard
0.079115 standard
0.0214521 standard
0.0246693 standard
0.0509054 standard
0.0333943 standard
0.0350063 standard
0.133676 standard
0.0704324 standard
0.0635146 standard
0.0595264 standard
0.201609 standard
0.269346 standard
0.191815 standard
0.294575 standard
0.2977 standard
0.227879 standard
0.250258 standard
0.266924 standard
0.246471 standard
0.0858112 standard
0.0817838 standard
0.459029 standard
0.966703 standard
0.485138 standard
0.999068 standard
1.0 standard
0.0834533 standard
0.313231 standard
0.458859 standard
0.306103 standard
0.0804374 standard
0.0215788 standard
0.0786061 standard
0.153425 standard
0.153228 standard
0.0794553 standard
0.0215971 standard
0.0278988 standard
0.0565052 standard
0.0367731 standard
0.0398886 standard
0.141913 standard
0.071335 standard
0.0617392 standard
0.0492714 standard
0.0885324 standard
0.0945976 standard
0.0784693 standard
0.153762 standard
0.19998 standard
0.185408 standard
0.275119 standard
0.284105 standard
0.230424 standard
0.279601 standard
0.0973718 standard
0.0931857 standard
0.480803 standard
0.976872 standard
0.488429 standard
0.996814 standard
1.00075 standard
0.0837837 standard
0.318534 standard
0.472103 standard
0.315374 standard
0.0820863 standard
0.0214981 standard
0.078173 standard
0.153608 standard
0.152858 standard
0.0794551 standard
0.0215841 standard
0.0304011 standard
0.0605445 standard
0.0384862 standard
0.0442581 standard
0.146822 standard
0.0717021 standard
0.0621258 standard
0.0486674 standard
0.0899413 standard
0.0710891 standard
0.0709701 standard
0.163548 standard
0.197315 standard
0.198784 standard
0.177188 standard
0.261355 standard
0.279317 standard
0.219682 standard
0.299774 standard
0.108446 standard
0.485645 standard
0.985368 standard
0.489002 standard
1.00101 standard
1.0006 standard
0.0842643 standard
0.320204 standard
0.478183 standard
0.324612 standard
0.0815573 standard
0.0215451 standard
0.0787544 standard
0.153903 standard
0.155534 standard
0.0795049 standard
0.0215821 standard
0.0320435 standard
0.0631999 standard
0.039563 standard
0.0494951 standard
0.0611196 standard
0.148462 standard
0.0721513 standard
0.0644637 standard
0.0482703 standard
0.0910506 standard
0.0642367 standard
0.171633 standard
0.204206 standard
0.202674 standard
0.176176 standard
0.254142 standard
0.270138 standard
0.214074 standard
0.306128 standard
0.119509 standard
0.491088 standard
0.994418 standard
0.489573 standard
1.0 standard
0.996896 standard
0.0830001 standard
0.32034 standard
0.482733 standard
0.327781 standard
0.0829241 standard
0.0215151 standard
0.0798881 standard
0.153979 standard
0.152566 standard
0.0781412 standard
0.0215431 standard
0.0334518 standard
0.065113 standard
0.0403913 standard
0.0620263 standard
0.150074 standard
0.0733027 standard
0.0480354 standard
0.0917302 standard
0.0602782 standard
0.17734 standard
0.207698 standard
0.203414 standard
0.17206 standard
0.244711 standard
0.265896 standard
0.214763 standard
0.308823 standard
0.128082 standard
0.494141 standard
0.991309 standard
0.491404 standard
0.994418 standard
1.0 standard
0.0825921 standard
0.326855 standard
0.481612 standard
0.328067 standard
0.0842572 standard
0.0213391 standard
0.0778936 standard
0.155965 standard
0.153645 standard
0.0790446 standard
0.0215041 standard
0.034046 standard
0.065718 standard
0.0404266 standard
0.0624602 standard
0.151721 standard
0.0741472 standard
0.0476571 standard
0.0920651 standard
0.0585735 standard
0.179696 standard
0.210514 standard
0.204763 standard
0.243486 standard
0.265907 standard
0.214871 standard
0.306492 standard
0.133304 standard
0.49393 standard
0.99061 standard
0.494104 standard
0.999986 standard
1.0 standard
0.084139 standard
0.32757 standard
0.486149 standard
0.322248 standard
0.0823261 standard
0.0215101 standard
0.0795253 standard
0.154102 standard
0.153692 standard
0.0787923 standard
0.0215171 standard
0.0345626 standard
0.0669827 standard
0.0410325 standard
0.0638788 standard
0.150705 standard
0.0740021 standard
0.0478335 standard
0.0911579 standard
0.0576666 standard
0.18353 standard
0.210066 standard
0.202528 standard
0.243475 standard
0.262891 standard
0.212163 standard
0.307742 standard
0.13185 standard
0.492005 standard
0.988572 standard
0.494675 standard
1.0 standard
0.992373 standard
0.083966 standard
0.326764 standard
0.486773 standard
0.328576 standard
0.0839407 standard
0.0214461 standard
0.0786192 standard
0.154762 standard
0.154067 standard
0.0790471 standard
0.0215021 standard
0.0351559 standard
0.0680516 standard
0.0413187 standard
0.0646142 standard
0.153722 standard
0.0736741 standard
0.0473264 standard
0.0888385 standard
0.0554197 standard
0.189192 standard
0.215051 standard
0.205886 standard
0.241168 standard
0.261796 standard
0.208268 standard
0.307652 standard
0.144421 standard
0.49128 standard
0.987138 standard
0.491206 standard
1.0 standard
0.991331 standard
0.0838387 standard
0.322874 standard
0.490892 standard
0.329355 standard
0.0839052 standard
0.0214541 standard
0.0801557 standard
0.153687 standard
0.152418 standard
0.0801417 standard
0.0215101 standard
0.0354785 standard
0.0685506 standard
0.0414728 standard
0.0660617 standard
0.150134 standard
0.0752534 standard
0.0471804 standard
0.0878754 standard
0.0545983 standard
0.191797 standard
0.21454 standard
0.203263 standard
0.236979 standard
0.254311 standard
0.209211 standard
0.311201 standard
0.145728 standard
0.490288 standard
0.986215 standard
0.489563 standard
1.0 standard
0.99108 standard
0.0838089 standard
0.326198 standard
0.494425 standard
0.328421 standard
0.0838004 standard
0.0214431 standard
0.0773611 standard
0.156088 standard
0.154997 standard
0.0787095 standard
0.0215041 standard
0.0361946 standard
0.0687537 standard
0.0419617 standard
0.0683878 standard
0.154096 standard
0.0750144 standard
0.0468201 standard
0.0893263 standard
0.0543165 standard
0.188277 standard
0.213334 standard
0.208 standard
0.235852 standard
0.256938 standard
0.207063 standard
0.304686 standard
0.146359 standard
0.487717 standard
0.983395 standard
0.496487 standard
1.0 standard
0.988591 standard
0.0834261 standard
0.329282 standard
0.494149 standard
0.327748 standard
0.0847691 standard
0.0215231 standard
0.0794494 standard
0.155256 standard
0.152948 standard
0.0789423 standard
0.0215281 standard
0.0367029 standard
0.0701766 standard
0.0422 standard
0.0679051 standard
0.153678 standard
0.0797294 standard
0.0468343 standard
0.0879872 standard
0.0527034 standard
0.19476 standard
0.216825 standard
0.206398 standard
0.235742 standard
0.257136 standard
0.207407 standard
0.31325 standard
0.147326 standard
0.493814 standard
0.999831 standard
0.494223 standard
0.99999 standard
1.0 standard
0.082998 standard
0.334442 standard
0.491982 standard
0.327797 standard
0.0849171 standard
0.0214321 standard
0.0774903 standard
0.15481 standard
0.156933 standard
0.0793528 standard
0.0215241 standard
0.0371999 standard
0.0710915 standard
0.0422764 standard
0.0694487 standard
0.153836 standard
0.0810349 standard
0.0468899 standard
0.0862728 standard
0.0514071 standard
0.195321 standard
0.220874 standard
0.209662 standard
0.23053 standard
0.242899 standard
0.23575 standard
0.200857 standard
0.308357 standard
0.151682 standard
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