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)

1-Methylnaphthalene

Simulation outputs:

InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01713
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Note 1 hsqc connectivities

Sample description:

Compound Type Concentration
1-methylnaphthalene Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 18 17 20 19 15 16 21
12 2.692 -14.0 -14.9 0 0 0 0 0 0 0
13 0 2.692 -14.9 0 0 0 0 0 0 0
14 0 0 2.692 0 0 0 0 0 0 0
18 0 0 0 7.312 7.7 1.342 0 0 0 0
17 0 0 0 0 7.365 7.7 0 0 0 0
20 0 0 0 0 0 7.7 0 0 0 0
19 0 0 0 0 0 0 7.992 8.389 1.241 0
15 0 0 0 0 0 0 0 7.512 7.05 1.241
16 0 0 0 0 0 0 0 0 7.477 8.389
21 0 0 0 0 0 0 0 0 0 7.839

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
1.0 standard
0.0823499 standard
0.08615 standard
0.14899 standard
0.146124 standard
0.109385 standard
0.165709 standard
0.0694532 standard
0.0426346 standard
0.104358 standard
0.0946961 standard
0.0954166 standard
0.0905241 standard
0.0900766 standard
0.105697 standard
0.046182 standard
0.042743 standard
0.11897 standard
0.119378 standard
0.109879 standard
0.109249 standard
0.117764 standard
0.117678 standard
0.108419 standard
0.108023 standard
0.11596 standard
0.114995 standard
0.108369 standard
0.109392 standard
1.0 standard
0.257038 standard
0.356451 standard
0.369896 standard
0.209971 standard
0.402356 standard
0.183293 standard
0.264268 standard
0.169975 standard
0.205302 standard
0.104769 standard
0.111349 standard
0.060235 standard
1.0 standard
0.285124 standard
0.254331 standard
0.310479 standard
0.131244 standard
0.15023 standard
0.174855 standard
0.17769 standard
0.259303 standard
0.189481 standard
0.131273 standard
0.125366 standard
0.179111 standard
0.100183 standard
0.101638 standard
0.0990201 standard
0.173786 standard
0.084652 standard
0.060258 standard
0.0707171 standard
1.3125e-05 standard
1.0 standard
0.040634 standard
0.301674 standard
0.216718 standard
0.223941 standard
0.154874 standard
0.124863 standard
0.176397 standard
0.143674 standard
0.20575 standard
0.0687581 standard
0.135902 standard
0.108909 standard
0.100545 standard
0.110513 standard
0.14631 standard
0.0840545 standard
0.084683 standard
0.070955 standard
0.097657 standard
0.134558 standard
0.079468 standard
0.0863401 standard
0.059319 standard
0.076613 standard
1.0 standard
0.041386 standard
0.307644 standard
0.207236 standard
0.213654 standard
0.15093 standard
0.145372 standard
0.166296 standard
0.192979 standard
0.060526 standard
0.127788 standard
0.107099 standard
0.093927 standard
0.100373 standard
0.132429 standard
0.0787012 standard
0.0861057 standard
0.0634595 standard
0.089899 standard
0.123724 standard
0.0763841 standard
0.0860962 standard
0.059734 standard
0.0787574 standard
1.0 standard
0.0422481 standard
0.311303 standard
0.202193 standard
0.196508 standard
0.160996 standard
0.170239 standard
0.182641 standard
0.047602 standard
0.036392 standard
0.123678 standard
0.106707 standard
0.0901122 standard
0.0892577 standard
0.128315 standard
0.075903 standard
0.0873194 standard
0.0610693 standard
0.08539 standard
0.0443952 standard
0.119241 standard
0.0745407 standard
0.0839815 standard
0.0602202 standard
0.0805686 standard
1.0 standard
0.0395552 standard
0.0558591 standard
0.18506 standard
0.242238 standard
0.158175 standard
0.056893 standard
0.025152 standard
0.0321406 standard
0.0946826 standard
0.132692 standard
0.193703 standard
0.14761 standard
0.110726 standard
0.0381784 standard
0.00668225 standard
0.116384 standard
0.112819 standard
0.0966976 standard
0.0939095 standard
0.00692325 standard
0.11113 standard
0.0806 standard
0.062176 standard
0.0692955 standard
0.088344 standard
0.00525113 standard
0.006014 standard
0.107047 standard
0.0797211 standard
0.0625675 standard
0.0712853 standard
0.0911423 standard
1.0 standard
0.0599602 standard
0.0689311 standard
0.163824 standard
0.159809 standard
0.129034 standard
0.161109 standard
0.0618845 standard
0.035179 standard
0.0923501 standard
0.0938147 standard
0.17218 standard
0.0987577 standard
0.099131 standard
0.0405341 standard
0.0331021 standard
0.117976 standard
0.117442 standard
0.104154 standard
0.102284 standard
0.00951 standard
0.11075 standard
0.0974783 standard
0.0878121 standard
0.0966593 standard
0.00899138 standard
0.109727 standard
0.0971737 standard
0.0885711 standard
0.098314 standard
1.125e-06 standard
1.0 standard
0.0736207 standard
0.0791532 standard
0.153105 standard
0.148862 standard
0.116022 standard
0.164551 standard
0.0663274 standard
0.0349581 standard
0.0389634 standard
0.0949058 standard
0.0967133 standard
0.151197 standard
0.15157 standard
0.100168 standard
0.0995737 standard
0.0433917 standard
0.0383581 standard
0.119679 standard
0.119822 standard
0.107074 standard
0.106501 standard
0.00444513 standard
0.114483 standard
0.110359 standard
0.101807 standard
0.102876 standard
0.00435025 standard
0.113813 standard
0.109663 standard
0.101723 standard
0.104966 standard
0.00393125 standard
1.0 standard
0.0823461 standard
0.0861457 standard
0.14896 standard
0.146093 standard
0.109375 standard
0.165708 standard
0.0694552 standard
0.0426315 standard
0.104346 standard
0.094669 standard
0.0953888 standard
0.090498 standard
0.0900518 standard
0.105683 standard
0.046178 standard
0.042737 standard
0.118952 standard
0.11936 standard
0.109864 standard
0.109235 standard
0.117746 standard
0.11766 standard
0.108405 standard
0.108009 standard
0.115944 standard
0.114978 standard
0.108354 standard
0.109378 standard
1.0 standard
0.0890713 standard
0.0918191 standard
0.143841 standard
0.141588 standard
0.105132 standard
0.167118 standard
0.0718552 standard
0.045016 standard
0.108408 standard
0.0874032 standard
0.0843031 standard
0.0801982 standard
0.0837182 standard
0.108694 standard
0.0485211 standard
0.120087 standard
0.120568 standard
0.112392 standard
0.111775 standard
0.120229 standard
0.12065 standard
0.112481 standard
0.111818 standard
0.1187 standard
0.118554 standard
0.110585 standard
0.110507 standard
1.0 standard
0.0939741 standard
0.0960751 standard
0.141446 standard
0.139697 standard
0.102218 standard
0.167565 standard
0.0736501 standard
0.047394 standard
0.111132 standard
0.0840909 standard
0.0816347 standard
0.0780064 standard
0.0807333 standard
0.11265 standard
0.0496304 standard
0.0474274 standard
0.118486 standard
0.119073 standard
0.11207 standard
0.111378 standard
0.122251 standard
0.122775 standard
0.115499 standard
0.114841 standard
0.1197 standard
0.119577 standard
0.11322 standard
0.112925 standard
1.0 standard
0.0948213 standard
0.0968567 standard
0.138889 standard
0.137203 standard
0.101064 standard
0.167694 standard
0.074399 standard
0.0463222 standard
0.0479566 standard
0.112248 standard
0.0816172 standard
0.0792291 standard
0.07585 standard
0.0784796 standard
0.11326 standard
0.0508403 standard
0.122593 standard
0.123079 standard
0.113692 standard
0.113049 standard
0.121097 standard
0.121601 standard
0.114834 standard
0.11421 standard
0.121328 standard
0.121613 standard
0.115012 standard
0.114745 standard
1.0 standard
0.0957146 standard
0.0976492 standard
0.136889 standard
0.1353 standard
0.100059 standard
0.1681 standard
0.075076 standard
0.0469743 standard
0.0485709 standard
0.113393 standard
0.0813538 standard
0.0794132 standard
0.0742687 standard
0.0767515 standard
0.112891 standard
0.052403 standard
0.119028 standard
0.119617 standard
0.116091 standard
0.115535 standard
0.120395 standard
0.120918 standard
0.114581 standard
0.113952 standard
0.122413 standard
0.122575 standard
0.116241 standard
0.115872 standard
1.0 standard
0.100803 standard
0.102197 standard
0.138096 standard
0.136929 standard
0.0983885 standard
0.168319 standard
0.076242 standard
0.0485212 standard
0.049947 standard
0.113249 standard
0.0790557 standard
0.0773319 standard
0.0756675 standard
0.0774899 standard
0.11375 standard
0.0513101 standard
0.0497888 standard
0.122001 standard
0.122505 standard
0.11376 standard
0.113037 standard
0.12377 standard
0.124089 standard
0.114939 standard
0.114384 standard
0.118782 standard
0.119222 standard
0.119218 standard
0.118778 standard
1.0 standard
0.102474 standard
0.103731 standard
0.134136 standard
0.132772 standard
0.0976934 standard
0.168396 standard
0.0767841 standard
0.0494491 standard
0.0507343 standard
0.114305 standard
0.0784137 standard
0.0768906 standard
0.0729782 standard
0.0749641 standard
0.113562 standard
0.0535181 standard
0.11903 standard
0.119636 standard
0.117643 standard
0.11713 standard
0.124571 standard
0.124873 standard
0.115658 standard
0.115153 standard
0.119578 standard
0.119997 standard
0.119994 standard
0.119575 standard
1.0 standard
0.100941 standard
0.102376 standard
0.13418 standard
0.132951 standard
0.0971105 standard
0.168115 standard
0.077179 standard
0.0516577 standard
0.114336 standard
0.0781455 standard
0.0768592 standard
0.0727775 standard
0.0745483 standard
0.11418 standard
0.0528884 standard
0.123774 standard
0.124199 standard
0.1153 standard
0.114672 standard
0.123604 standard
0.124053 standard
0.118753 standard
0.118259 standard
0.116926 standard
0.117439 standard
0.117436 standard
0.116923 standard
1.0 standard
0.101537 standard
0.10289 standard
0.136056 standard
0.135098 standard
0.0961306 standard
0.168669 standard
0.0779139 standard
0.0540045 standard
0.114283 standard
0.0761549 standard
0.0748895 standard
0.0735304 standard
0.0748543 standard
0.114612 standard
0.0533203 standard
0.0521715 standard
0.122687 standard
0.12317 standard
0.118423 standard
0.117907 standard
0.122424 standard
0.122891 standard
0.118097 standard
0.117592 standard
0.11996 standard
0.120375 standard
0.120372 standard
0.119958 standard
1.0 standard
0.103816 standard
0.105033 standard
0.134719 standard
0.133846 standard
0.0960775 standard
0.168755 standard
0.0778541 standard
0.0539221 standard
0.0548316 standard
0.115743 standard
0.0730012 standard
0.0720091 standard
0.0720654 standard
0.0730951 standard
0.115818 standard
0.0548135 standard
0.0538908 standard
0.121258 standard
0.121761 standard
0.116928 standard
0.116218 standard
0.12083 standard
0.121206 standard
0.121207 standard
0.12083 standard
0.123843 standard
0.123938 standard
0.121255 standard
0.120866 standard
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