Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

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 Saturated1
acetone Solvent 100%
TMS Reference 0.5%
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
0.480506 standard
0.976802 standard
0.489076 standard
0.996644 standard
1.00075 standard
0.0835428 standard
0.319027 standard
0.472686 standard
0.318299 standard
0.0821599 standard
0.0213741 standard
0.0778781 standard
0.153553 standard
0.152459 standard
0.0791655 standard
0.0215931 standard
0.0301745 standard
0.0604588 standard
0.038477 standard
0.0442653 standard
0.146838 standard
0.0717241 standard
0.0621422 standard
0.0486771 standard
0.0899633 standard
0.07111 standard
0.0709884 standard
0.16357 standard
0.197356 standard
0.198822 standard
0.177249 standard
0.261433 standard
0.279391 standard
0.219754 standard
0.299837 standard
0.108463 standard
0.027424 standard
0.031168 standard
0.0740002 standard
0.0543912 standard
0.0370364 standard
0.0535041 standard
0.323379 standard
0.192151 standard
0.348687 standard
0.528985 standard
0.149137 standard
0.058825 standard
0.0248951 standard
0.0906762 standard
0.0996177 standard
0.032923 standard
0.0190203 standard
0.0763721 standard
0.0275851 standard
0.020256 standard
0.015514 standard
0.0166401 standard
0.0446141 standard
0.0241821 standard
0.049531 standard
0.0454062 standard
0.034825 standard
0.0405772 standard
0.016855 standard
0.0171011 standard
0.00447112 standard
0.0164081 standard
1.0 standard
0.00657112 standard
0.0687754 standard
0.138643 standard
0.0940052 standard
0.427743 standard
0.265396 standard
0.179369 standard
0.548317 standard
0.680941 standard
0.0613919 standard
0.0542392 standard
0.176393 standard
0.0899591 standard
0.043361 standard
0.13936 standard
0.159164 standard
0.0909383 standard
0.120285 standard
0.053474 standard
0.028506 standard
0.0259792 standard
0.0223192 standard
0.0586026 standard
0.0770422 standard
0.076404 standard
0.0706476 standard
0.0342061 standard
0.00845025 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
0.124935 standard
0.219379 standard
0.593311 standard
0.364021 standard
0.792932 standard
0.916121 standard
0.0686043 standard
0.0651973 standard
0.228384 standard
0.135143 standard
0.212278 standard
0.240432 standard
0.174769 standard
0.0412448 standard
0.0391146 standard
0.0278349 standard
0.0760094 standard
0.108998 standard
0.110648 standard
0.106907 standard
0.0557008 standard
0.0135711 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
0.254797 standard
0.663996 standard
0.402198 standard
0.885704 standard
1.0 standard
0.0731895 standard
0.0708184 standard
0.24875 standard
0.155795 standard
0.275141 standard
0.196499 standard
0.0467657 standard
0.0450382 standard
0.0293539 standard
0.082432 standard
0.122631 standard
0.123785 standard
0.120798 standard
0.0634451 standard
0.015646 standard
0.0108711 standard
0.020808 standard
0.020467 standard
0.066689 standard
0.102126 standard
0.215548 standard
0.941398 standard
0.841375 standard
0.178171 standard
0.10008 standard
0.0566584 standard
0.0366894 standard
0.012121 standard
0.019693 standard
0.268975 standard
0.684484 standard
0.405291 standard
0.903086 standard
1.00002 standard
0.0725229 standard
0.0708663 standard
0.249122 standard
0.164383 standard
0.288545 standard
0.202135 standard
0.04823 standard
0.0470462 standard
0.0285773 standard
0.0824036 standard
0.127867 standard
0.12316 standard
0.0665299 standard
0.0162799 standard
0.0112834 standard
0.0192314 standard
0.0250736 standard
0.020754 standard
0.0746903 standard
0.0534582 standard
0.116522 standard
0.203734 standard
0.801083 standard
0.738656 standard
0.151744 standard
0.145658 standard
0.101451 standard
0.0683732 standard
0.038967 standard
0.0225396 standard
0.375693 standard
0.872984 standard
0.45361 standard
0.977661 standard
1.0 standard
0.0814342 standard
0.277627 standard
0.3864 standard
0.250397 standard
0.0668388 standard
0.0240744 standard
0.0776394 standard
0.14279 standard
0.143526 standard
0.0775843 standard
0.0201402 standard
0.0195393 standard
0.0410757 standard
0.0309451 standard
0.030534 standard
0.117978 standard
0.0685884 standard
0.118217 standard
0.237315 standard
0.131452 standard
0.176005 standard
0.345764 standard
0.307816 standard
0.277025 standard
0.291591 standard
0.216721 standard
0.204647 standard
0.0681001 standard
0.0517546 standard
0.431895 standard
0.94359 standard
0.476274 standard
0.997686 standard
1.0 standard
0.0835419 standard
0.301578 standard
0.433447 standard
0.288214 standard
0.0760763 standard
0.0221481 standard
0.0774261 standard
0.149778 standard
0.150235 standard
0.0789844 standard
0.0214551 standard
0.0246763 standard
0.0509194 standard
0.0334034 standard
0.0350164 standard
0.133713 standard
0.0704515 standard
0.0635325 standard
0.0595424 standard
0.201665 standard
0.269421 standard
0.191868 standard
0.294657 standard
0.297782 standard
0.227942 standard
0.250327 standard
0.266998 standard
0.246539 standard
0.085835 standard
0.0818059 standard
0.459367 standard
0.968018 standard
0.485868 standard
0.999271 standard
1.0 standard
0.0833657 standard
0.314122 standard
0.459659 standard
0.305892 standard
0.0807575 standard
0.0215958 standard
0.0784673 standard
0.153308 standard
0.153163 standard
0.0795103 standard
0.0216141 standard
0.0279188 standard
0.0565453 standard
0.0367991 standard
0.0399166 standard
0.142014 standard
0.0713852 standard
0.0617832 standard
0.0493063 standard
0.0885956 standard
0.0946646 standard
0.0785253 standard
0.153871 standard
0.200122 standard
0.185539 standard
0.275313 standard
0.284305 standard
0.230587 standard
0.279798 standard
0.0974408 standard
0.0932517 standard
0.480573 standard
0.976031 standard
0.488403 standard
0.996401 standard
1.00075 standard
0.0836604 standard
0.318825 standard
0.472614 standard
0.314956 standard
0.0820819 standard
0.0215861 standard
0.078265 standard
0.153947 standard
0.15294 standard
0.0792258 standard
0.0214261 standard
0.0303961 standard
0.0605353 standard
0.0384793 standard
0.0442511 standard
0.146798 standard
0.0716911 standard
0.0621158 standard
0.0486602 standard
0.0899263 standard
0.071077 standard
0.070958 standard
0.163521 standard
0.197283 standard
0.198752 standard
0.177159 standard
0.261313 standard
0.279272 standard
0.219646 standard
0.299725 standard
0.108428 standard
0.485941 standard
0.985416 standard
0.48917 standard
1.00101 standard
1.00068 standard
0.0842833 standard
0.320375 standard
0.478411 standard
0.32453 standard
0.0815743 standard
0.0216071 standard
0.078746 standard
0.153536 standard
0.154369 standard
0.0792778 standard
0.0215251 standard
0.0320385 standard
0.0631906 standard
0.0395569 standard
0.0494881 standard
0.0611106 standard
0.14844 standard
0.0721402 standard
0.0644547 standard
0.0482633 standard
0.0910374 standard
0.0642266 standard
0.171607 standard
0.204176 standard
0.202643 standard
0.17615 standard
0.254105 standard
0.270098 standard
0.214042 standard
0.306083 standard
0.119491 standard
0.491353 standard
0.993429 standard
0.489469 standard
1.0 standard
0.996544 standard
0.0827912 standard
0.320192 standard
0.483425 standard
0.327664 standard
0.0829921 standard
0.0215361 standard
0.0800182 standard
0.154179 standard
0.152872 standard
0.077917 standard
0.0215391 standard
0.0334468 standard
0.0651029 standard
0.0403853 standard
0.062017 standard
0.150051 standard
0.0732917 standard
0.0480276 standard
0.0917161 standard
0.0602691 standard
0.177314 standard
0.207667 standard
0.203384 standard
0.172034 standard
0.244674 standard
0.265856 standard
0.214731 standard
0.308777 standard
0.128062 standard
0.494301 standard
0.991246 standard
0.491242 standard
0.994997 standard
1.0 standard
0.0824761 standard
0.326853 standard
0.481244 standard
0.328375 standard
0.0841824 standard
0.0214631 standard
0.0782261 standard
0.155202 standard
0.153463 standard
0.0791753 standard
0.0215171 standard
0.034045 standard
0.065717 standard
0.0404258 standard
0.0624592 standard
0.151718 standard
0.074146 standard
0.0476561 standard
0.0920641 standard
0.0585725 standard
0.179693 standard
0.21051 standard
0.204759 standard
0.243481 standard
0.265902 standard
0.214867 standard
0.306487 standard
0.133301 standard
0.493702 standard
0.990424 standard
0.493912 standard
0.99962 standard
1.0 standard
0.0841232 standard
0.327536 standard
0.486054 standard
0.322555 standard
0.0823041 standard
0.0215041 standard
0.0796093 standard
0.153824 standard
0.154741 standard
0.0788926 standard
0.0215111 standard
0.0345616 standard
0.0669807 standard
0.0410314 standard
0.0638768 standard
0.150701 standard
0.0740001 standard
0.0478326 standard
0.0911559 standard
0.0576655 standard
0.183524 standard
0.21006 standard
0.202522 standard
0.243468 standard
0.262883 standard
0.212157 standard
0.307733 standard
0.131846 standard
0.492704 standard
0.988904 standard
0.495235 standard
1.0 standard
0.992344 standard
0.0840131 standard
0.327073 standard
0.486856 standard
0.328887 standard
0.0839403 standard
0.0215131 standard
0.0786939 standard
0.154668 standard
0.154061 standard
0.0792703 standard
0.0215111 standard
0.035172 standard
0.0680836 standard
0.0413378 standard
0.0646435 standard
0.153792 standard
0.0737081 standard
0.0473484 standard
0.0888795 standard
0.0554456 standard
0.189279 standard
0.21515 standard
0.205981 standard
0.241279 standard
0.261916 standard
0.208364 standard
0.307793 standard
0.144487 standard
0.491138 standard
0.987979 standard
0.491199 standard
1.0 standard
0.991804 standard
0.0837508 standard
0.32338 standard
0.491003 standard
0.329814 standard
0.0839101 standard
0.0215031 standard
0.0800198 standard
0.153851 standard
0.152912 standard
0.0801065 standard
0.0215191 standard
0.0354954 standard
0.0685836 standard
0.041492 standard
0.0660927 standard
0.150205 standard
0.0752884 standard
0.0472024 standard
0.0879174 standard
0.0546243 standard
0.191887 standard
0.214641 standard
0.203359 standard
0.23709 standard
0.254431 standard
0.209309 standard
0.311347 standard
0.145796 standard
0.490102 standard
0.986534 standard
0.490464 standard
1.0 standard
0.991224 standard
0.0838526 standard
0.326231 standard
0.494613 standard
0.329242 standard
0.0838421 standard
0.0215291 standard
0.0776734 standard
0.156218 standard
0.155138 standard
0.0790229 standard
0.0215211 standard
0.0362167 standard
0.068795 standard
0.0419867 standard
0.0684288 standard
0.154189 standard
0.0750593 standard
0.0468482 standard
0.0893797 standard
0.0543496 standard
0.188391 standard
0.213462 standard
0.208125 standard
0.235993 standard
0.257092 standard
0.207187 standard
0.304869 standard
0.146446 standard
0.48755 standard
0.983251 standard
0.496369 standard
1.0 standard
0.988466 standard
0.0834773 standard
0.328883 standard
0.494514 standard
0.327679 standard
0.0847011 standard
0.0214211 standard
0.0797557 standard
0.156004 standard
0.152395 standard
0.0786917 standard
0.0214871 standard
0.0366999 standard
0.0701716 standard
0.042196 standard
0.0678999 standard
0.153666 standard
0.0797234 standard
0.0468312 standard
0.0879802 standard
0.0526985 standard
0.194745 standard
0.216808 standard
0.206383 standard
0.235724 standard
0.257116 standard
0.207391 standard
0.313226 standard
0.147315 standard
0.494086 standard
0.999609 standard
0.494324 standard
1.0 standard
0.999733 standard
0.0829857 standard
0.334335 standard
0.492365 standard
0.327275 standard
0.0849051 standard
0.0215271 standard
0.0776152 standard
0.154919 standard
0.156837 standard
0.079608 standard
0.0215231 standard
0.0371998 standard
0.0710925 standard
0.0422773 standard
0.0694506 standard
0.153838 standard
0.0810359 standard
0.0468909 standard
0.0862742 standard
0.0514081 standard
0.195324 standard
0.220879 standard
0.209666 standard
0.230534 standard
0.242903 standard
0.235755 standard
0.200861 standard
0.308362 standard
0.151685 standard
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