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)

5-Aminovaleric acid

Simulation outputs:

InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02468
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Note 1 Not perfect
Note 2 Oscar Li

Sample description:

Compound Type Concentration
5-Aminovaleric acid Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 11 12 13 14 15 16
9 1.76 -19.996 18.134 2.098 6.5 6.844 0 0
10 0 1.648 6.266 2.933 6.5 7.074 0 0
11 0 0 1.615 -10.434 0 0 7.106 7.128
12 0 0 0 1.64 0 0 7.106 4.59
13 0 0 0 0 2.315 0 0 0
14 0 0 0 0 0 2.22 0 0
15 0 0 0 0 0 0 2.999 0
16 0 0 0 0 0 0 0 3.276

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
0.0344443 standard
0.0856963 standard
0.0963112 standard
0.123285 standard
0.226625 standard
0.331088 standard
0.739628 standard
0.917746 standard
0.838645 standard
0.849649 standard
0.588445 standard
0.423542 standard
0.361563 standard
0.273818 standard
0.142611 standard
0.105874 standard
0.0364736 standard
0.03827 standard
0.151034 standard
0.230615 standard
0.140449 standard
0.248619 standard
0.154358 standard
0.163905 standard
0.192578 standard
0.161659 standard
0.29764 standard
0.197924 standard
0.182077 standard
0.103849 standard
0.0654725 standard
0.0761895 standard
0.0697635 standard
0.0463782 standard
0.0055955 standard
0.587479 standard
0.973747 standard
0.436384 standard
0.5807 standard
1.00039 standard
0.463068 standard
0.51076 standard
0.973295 standard
0.505997 standard
0.529588 standard
0.73363 standard
0.536486 standard
1.0 standard
0.905092 standard
0.305559 standard
0.557001 standard
0.474531 standard
0.209165 standard
0.3128 standard
0.300374 standard
0.284288 standard
0.369176 standard
0.144468 standard
0.0143541 standard
1.0 standard
0.798915 standard
0.0519371 standard
0.21733 standard
0.484098 standard
0.337942 standard
0.395243 standard
0.00971213 standard
0.182923 standard
0.300208 standard
0.140378 standard
0.191392 standard
0.336556 standard
0.136536 standard
0.0189771 standard
0.0386281 standard
0.780324 standard
1.0 standard
0.887998 standard
0.545849 standard
0.0550093 standard
0.042015 standard
0.0241571 standard
0.228718 standard
0.401654 standard
0.404603 standard
0.433502 standard
0.198173 standard
0.324667 standard
0.150502 standard
0.196973 standard
0.365975 standard
0.161754 standard
0.022631 standard
0.0444033 standard
0.256595 standard
0.813268 standard
0.808579 standard
1.0 standard
0.922515 standard
0.540193 standard
0.105132 standard
0.0554953 standard
0.0436812 standard
0.0212881 standard
0.230417 standard
0.379343 standard
0.41756 standard
0.418719 standard
0.147588 standard
0.2065 standard
0.341714 standard
0.158575 standard
0.203698 standard
0.381468 standard
0.170707 standard
0.00697113 standard
0.0253661 standard
0.262893 standard
0.840657 standard
1.0 standard
0.930533 standard
0.536359 standard
0.107985 standard
0.0597644 standard
0.0460461 standard
0.0201141 standard
0.236822 standard
0.379394 standard
0.395975 standard
0.309503 standard
0.401797 standard
0.1573 standard
0.214927 standard
0.356146 standard
0.167619 standard
0.210545 standard
0.397479 standard
0.181163 standard
0.014316 standard
0.0319231 standard
0.0482272 standard
0.117595 standard
0.213196 standard
0.43142 standard
0.803323 standard
0.886002 standard
1.0 standard
0.740472 standard
0.344747 standard
0.128322 standard
0.134895 standard
0.0962273 standard
0.0420186 standard
0.0265915 standard
0.025615 standard
0.0174233 standard
0.00636512 standard
0.38123 standard
0.603107 standard
0.295966 standard
0.394355 standard
0.634062 standard
0.29625 standard
0.340796 standard
0.63564 standard
0.321399 standard
0.339169 standard
0.618772 standard
0.353738 standard
0.0254049 standard
0.0601233 standard
0.0805423 standard
0.0943052 standard
0.198769 standard
0.369947 standard
0.629243 standard
0.767387 standard
0.960509 standard
0.946754 standard
0.851906 standard
0.821457 standard
0.526345 standard
0.494362 standard
0.444453 standard
0.301304 standard
0.186167 standard
0.238813 standard
0.13938 standard
0.153455 standard
0.0811017 standard
0.0568261 standard
0.0525705 standard
0.0266111 standard
0.0263951 standard
0.00817 standard
0.561634 standard
0.962804 standard
0.448804 standard
0.567309 standard
1.0001 standard
0.464278 standard
0.507307 standard
0.994065 standard
0.512037 standard
0.526287 standard
0.835692 standard
0.538387 standard
0.0296093 standard
0.0728675 standard
0.0879115 standard
0.107198 standard
0.211846 standard
0.340621 standard
0.655459 standard
0.897024 standard
0.890148 standard
0.806697 standard
0.385572 standard
0.294549 standard
0.182506 standard
0.198999 standard
0.286889 standard
0.257775 standard
0.143695 standard
0.155764 standard
0.187004 standard
0.145605 standard
0.272357 standard
0.160101 standard
0.171795 standard
0.0907951 standard
0.0515762 standard
0.0662314 standard
0.058499 standard
0.0345001 standard
0.00673912 standard
0.571821 standard
0.978505 standard
0.447716 standard
0.573416 standard
1.00021 standard
0.469025 standard
0.516783 standard
0.987811 standard
0.505861 standard
0.535067 standard
0.746251 standard
0.533286 standard
0.0343807 standard
0.0859466 standard
0.0963194 standard
0.123195 standard
0.226589 standard
0.331104 standard
0.739695 standard
0.91761 standard
0.838797 standard
0.850122 standard
0.588242 standard
0.423411 standard
0.361352 standard
0.273689 standard
0.142677 standard
0.105938 standard
0.0364083 standard
0.0382237 standard
0.150945 standard
0.230497 standard
0.140284 standard
0.247849 standard
0.154355 standard
0.163848 standard
0.192479 standard
0.161601 standard
0.297615 standard
0.197936 standard
0.18204 standard
0.103975 standard
0.0655387 standard
0.0761422 standard
0.0695026 standard
0.0463479 standard
0.0055895 standard
0.586936 standard
0.973668 standard
0.436356 standard
0.580383 standard
1.0004 standard
0.463038 standard
0.510708 standard
0.973203 standard
0.505709 standard
0.529122 standard
0.733107 standard
0.536424 standard
0.0381372 standard
0.09524 standard
0.100983 standard
0.134013 standard
0.239568 standard
0.122541 standard
0.329016 standard
0.426209 standard
0.743674 standard
0.809608 standard
0.998579 standard
0.688735 standard
0.555975 standard
0.475532 standard
0.397483 standard
0.347303 standard
0.269776 standard
0.136447 standard
0.101069 standard
0.0214855 standard
0.112189 standard
0.189163 standard
0.146374 standard
0.257338 standard
0.141671 standard
0.183899 standard
0.193279 standard
0.170352 standard
0.31696 standard
0.204242 standard
0.184448 standard
0.104854 standard
0.0638303 standard
0.0865367 standard
0.0673428 standard
0.0482221 standard
0.585128 standard
0.967015 standard
0.432458 standard
0.577281 standard
1.00001 standard
0.457724 standard
0.500176 standard
0.96526 standard
0.506189 standard
0.523882 standard
0.708033 standard
0.634111 standard
0.54673 standard
0.0423292 standard
0.106366 standard
0.107106 standard
0.146201 standard
0.253733 standard
0.126238 standard
0.330814 standard
0.190076 standard
0.422111 standard
0.685878 standard
0.813402 standard
0.970714 standard
0.640468 standard
0.473126 standard
0.349439 standard
0.267581 standard
0.134501 standard
0.0996324 standard
0.0142502 standard
0.0937601 standard
0.165797 standard
0.149651 standard
0.263347 standard
0.147206 standard
0.19863 standard
0.199766 standard
0.176123 standard
0.334781 standard
0.21496 standard
0.187663 standard
0.112303 standard
0.0817355 standard
0.0897636 standard
0.0663318 standard
0.0560928 standard
0.596611 standard
0.991075 standard
0.431947 standard
0.593521 standard
1.00036 standard
0.454977 standard
0.502277 standard
0.977477 standard
0.514721 standard
0.531555 standard
0.755823 standard
0.624514 standard
0.564279 standard
0.0435931 standard
0.109373 standard
0.10796 standard
0.150297 standard
0.258717 standard
0.126701 standard
0.332027 standard
0.179782 standard
0.343964 standard
0.546628 standard
0.759354 standard
0.922221 standard
0.869517 standard
0.667879 standard
0.494964 standard
0.469994 standard
0.344578 standard
0.26406 standard
0.13297 standard
0.0985714 standard
0.011737 standard
0.0831715 standard
0.159938 standard
0.251418 standard
0.144345 standard
0.194365 standard
0.200599 standard
0.173484 standard
0.336525 standard
0.213216 standard
0.18691 standard
0.113249 standard
0.0840075 standard
0.0879732 standard
0.0682758 standard
0.0564532 standard
0.592097 standard
0.994083 standard
0.436649 standard
0.593466 standard
1.00043 standard
0.461615 standard
0.500952 standard
0.977582 standard
0.515086 standard
0.531092 standard
0.755543 standard
0.615504 standard
0.568677 standard
0.0443887 standard
0.112112 standard
0.107685 standard
0.152856 standard
0.259044 standard
0.127234 standard
0.331673 standard
0.171859 standard
0.303996 standard
0.546833 standard
0.578892 standard
0.97695 standard
0.759212 standard
0.720615 standard
0.488518 standard
0.47559 standard
0.32637 standard
0.335775 standard
0.260412 standard
0.130155 standard
0.0967816 standard
0.00945429 standard
0.076092 standard
0.142979 standard
0.19035 standard
0.239867 standard
0.137953 standard
0.187595 standard
0.19718 standard
0.170221 standard
0.33584 standard
0.21106 standard
0.189281 standard
0.114381 standard
0.079288 standard
0.0913099 standard
0.0918432 standard
0.0708163 standard
0.0565283 standard
0.582992 standard
0.991859 standard
0.446596 standard
0.589476 standard
1.00039 standard
0.466156 standard
0.50348 standard
0.982465 standard
0.515906 standard
0.532584 standard
0.733823 standard
0.607069 standard
0.569286 standard
0.0458383 standard
0.116936 standard
0.10765 standard
0.155828 standard
0.2606 standard
0.126895 standard
0.336912 standard
0.169785 standard
0.27249 standard
0.391279 standard
0.492011 standard
0.482215 standard
0.840471 standard
0.806845 standard
0.610938 standard
0.727152 standard
0.465327 standard
0.478278 standard
0.299305 standard
0.319985 standard
0.249619 standard
0.125575 standard
0.0933583 standard
0.00663441 standard
0.143731 standard
0.189975 standard
0.243585 standard
0.134795 standard
0.175626 standard
0.192987 standard
0.165149 standard
0.33109 standard
0.20861 standard
0.186583 standard
0.11538 standard
0.0781155 standard
0.104233 standard
0.0972074 standard
0.0753404 standard
0.0607592 standard
0.577772 standard
0.989304 standard
0.45507 standard
0.581544 standard
1.00129 standard
0.470988 standard
0.505779 standard
0.986295 standard
0.516449 standard
0.530503 standard
0.729904 standard
0.59791 standard
0.558374 standard
0.0462271 standard
0.11936 standard
0.107007 standard
0.15712 standard
0.257036 standard
0.125358 standard
0.337968 standard
0.170754 standard
0.266676 standard
0.338137 standard
0.424926 standard
0.704333 standard
0.754255 standard
0.607741 standard
0.691158 standard
0.430254 standard
0.451827 standard
0.291802 standard
0.311566 standard
0.24552 standard
0.123108 standard
0.0921326 standard
0.00565904 standard
0.141465 standard
0.192469 standard
0.233687 standard
0.132636 standard
0.16972 standard
0.192678 standard
0.162805 standard
0.327487 standard
0.204714 standard
0.182928 standard
0.121666 standard
0.061984 standard
0.110175 standard
0.0958241 standard
0.0740306 standard
0.0637535 standard
0.569799 standard
0.98819 standard
0.458333 standard
0.575637 standard
1.00131 standard
0.473142 standard
0.505776 standard
0.983127 standard
0.511604 standard
0.525643 standard
0.721115 standard
0.596631 standard
0.554856 standard
0.0467073 standard
0.120438 standard
0.106689 standard
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0.256854 standard
0.123607 standard
0.33987 standard
0.17178 standard
0.263439 standard
0.31559 standard
0.626012 standard
0.710339 standard
0.652905 standard
0.613383 standard
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0.390169 standard
0.408495 standard
0.29862 standard
0.416057 standard
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0.305603 standard
0.2435 standard
0.120801 standard
0.090627 standard
0.00489105 standard
0.00774229 standard
0.134215 standard
0.19293 standard
0.223408 standard
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0.327852 standard
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0.182196 standard
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0.060702 standard
0.117625 standard
0.0959372 standard
0.0744869 standard
0.064449 standard
0.566416 standard
0.99137 standard
0.464591 standard
0.569905 standard
1.00139 standard
0.480743 standard
0.509947 standard
0.984631 standard
0.510282 standard
0.52789 standard
0.699333 standard
0.596865 standard
0.55187 standard
0.047479 standard
0.123234 standard
0.105552 standard
0.158629 standard
0.253593 standard
0.121648 standard
0.337764 standard
0.167752 standard
0.256199 standard
0.30396 standard
0.491343 standard
0.48403 standard
0.465344 standard
0.654053 standard
0.691106 standard
0.568145 standard
0.416533 standard
0.411413 standard
0.29016 standard
0.373069 standard
0.272401 standard
0.294688 standard
0.235561 standard
0.116807 standard
0.0880634 standard
0.00344702 standard
0.0121961 standard
0.091662 standard
0.119648 standard
0.19894 standard
0.211228 standard
0.12637 standard
0.155776 standard
0.19136 standard
0.151994 standard
0.328917 standard
0.199326 standard
0.180311 standard
0.118592 standard
0.129905 standard
0.101634 standard
0.0757265 standard
0.0661252 standard
0.556199 standard
0.990011 standard
0.473344 standard
0.559723 standard
1.00086 standard
0.488231 standard
0.520182 standard
0.987685 standard
0.503044 standard
0.537835 standard
0.671348 standard
0.60307 standard
0.536797 standard
0.0489165 standard
0.12728 standard
0.103852 standard
0.159185 standard
0.25319 standard
0.120073 standard
0.334502 standard
0.1587 standard
0.251262 standard
0.294047 standard
0.1429 standard
0.291802 standard
0.388482 standard
0.438038 standard
0.606916 standard
0.567074 standard
0.541452 standard
0.446775 standard
0.31 standard
0.326348 standard
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0.326309 standard
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0.22557 standard
0.111754 standard
0.0851 standard
0.00444204 standard
0.0904427 standard
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0.192374 standard
0.197363 standard
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0.143665 standard
0.188701 standard
0.139518 standard
0.321276 standard
0.198003 standard
0.14803 standard
0.180168 standard
0.114226 standard
0.054777 standard
0.136885 standard
0.114475 standard
0.0740938 standard
0.0680486 standard
0.539823 standard
0.992808 standard
0.486165 standard
0.542819 standard
1.00009 standard
0.496244 standard
0.523274 standard
0.989756 standard
0.497018 standard
0.541002 standard
0.634975 standard
0.609187 standard
0.530844 standard
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