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)

Lapachol

Simulation outputs:

InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02383
Temperature 298 K
pH 7.4
InChI InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3
Note 1 27?28
Note 2 25?26
Note 3 remarkably sharp lines (0.4 Hz)

Sample description:

Compound Type Concentration
lapachol Solute 100mM
DMSO Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

19 20 21 29 30 31 27 25 26 28 22 23 24
19 1.63 -14.9 -14.9 1.533 0 0 0 0 0 0 0 0 0
20 0 1.63 -14.9 1.533 0 0 0 0 0 0 0 0 0
21 0 0 1.63 1.533 0 0 0 0 0 0 0 0 0
29 0 0 0 5.124 7.644 7.288 0 0 0 0 1.353 1.353 1.353
30 0 0 0 0 3.16 -12.4 0 0 0 0 0 0 0
31 0 0 0 0 0 3.16 0 0 0 0 0 0 0
27 0 0 0 0 0 0 7.988 7.578 1.284 0 0 0 0
25 0 0 0 0 0 0 0 7.832 7.526 1.237 0 0 0
26 0 0 0 0 0 0 0 0 7.785 7.744 0 0 0
28 0 0 0 0 0 0 0 0 0 7.967 0 0 0
22 0 0 0 0 0 0 0 0 0 0 1.721 -14.9 -14.9
23 0 0 0 0 0 0 0 0 0 0 0 1.721 -14.9
24 0 0 0 0 0 0 0 0 0 0 0 0 1.721

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.
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PPM Amplitude Peak Type
0.946894 standard
1.00007 standard
0.418689 standard
0.418534 standard
0.0692116 standard
0.127153 standard
0.0691189 standard
0.129713 standard
0.137724 standard
0.369675 standard
0.376516 standard
0.296369 standard
0.289398 standard
0.233464 standard
0.264586 standard
0.388038 standard
0.392943 standard
0.17203 standard
0.157633 standard
0.441204 standard
0.419201 standard
0.384559 standard
0.403579 standard
0.466352 standard
0.439132 standard
0.367797 standard
0.361608 standard
0.809809 standard
0.835 standard
0.262548 standard
0.314404 standard
0.0566421 standard
0.0866151 standard
0.0414801 standard
0.014708 standard
0.0940972 standard
0.0349022 standard
0.0933292 standard
0.195265 standard
0.509033 standard
0.915173 standard
1.0 standard
0.933569 standard
0.908104 standard
0.369299 standard
0.147352 standard
0.0767457 standard
0.054412 standard
0.0903001 standard
0.0140632 standard
0.957087 standard
1.0 standard
0.363502 standard
0.406969 standard
0.0704561 standard
0.116167 standard
0.0584731 standard
0.01803 standard
0.0199281 standard
0.186294 standard
0.15482 standard
0.233797 standard
0.291544 standard
0.213947 standard
0.815093 standard
0.932615 standard
0.911199 standard
0.756421 standard
0.474286 standard
0.218208 standard
0.168604 standard
0.190767 standard
0.130625 standard
0.109618 standard
0.019719 standard
0.953879 standard
1.0 standard
0.385546 standard
0.414653 standard
0.070151 standard
0.120932 standard
0.0632832 standard
0.0175381 standard
0.0319951 standard
0.0201262 standard
0.201384 standard
0.203376 standard
0.210844 standard
0.389332 standard
0.409957 standard
0.294045 standard
0.636891 standard
0.779005 standard
0.212998 standard
0.673666 standard
0.607918 standard
0.275036 standard
0.465486 standard
0.317777 standard
0.160659 standard
0.189147 standard
0.142734 standard
0.0203457 standard
0.953432 standard
1.0 standard
0.393035 standard
0.415441 standard
0.0694071 standard
0.121887 standard
0.065195 standard
0.0211031 standard
0.0390452 standard
0.2074 standard
0.215789 standard
0.230939 standard
0.496029 standard
0.334274 standard
0.59402 standard
0.679186 standard
0.120621 standard
0.1684 standard
0.258167 standard
0.62806 standard
0.596382 standard
0.526959 standard
0.27826 standard
0.245298 standard
0.168088 standard
0.02024 standard
0.952731 standard
1.0 standard
0.397566 standard
0.41647 standard
0.0691271 standard
0.12345 standard
0.0660071 standard
0.0248078 standard
0.0445953 standard
0.214313 standard
0.242585 standard
0.252018 standard
0.584247 standard
0.391566 standard
0.589413 standard
0.628467 standard
0.134078 standard
0.251448 standard
0.605718 standard
0.64009 standard
0.490766 standard
0.150526 standard
0.259446 standard
0.206435 standard
0.321631 standard
0.191403 standard
0.019891 standard
0.951032 standard
1.0 standard
0.415786 standard
0.417401 standard
0.0687441 standard
0.126123 standard
0.0689302 standard
0.0639574 standard
0.0869506 standard
0.25493 standard
0.307369 standard
0.252099 standard
0.484846 standard
0.471176 standard
0.415027 standard
0.351696 standard
0.42008 standard
0.155763 standard
0.0977926 standard
0.013276 standard
0.032087 standard
0.494626 standard
0.285424 standard
0.282459 standard
0.516877 standard
0.388377 standard
0.392814 standard
0.323244 standard
0.21755 standard
0.214514 standard
0.291447 standard
0.0108801 standard
0.952557 standard
1.0 standard
0.420436 standard
0.420514 standard
0.069507 standard
0.127365 standard
0.0694499 standard
0.0934079 standard
0.112025 standard
0.29329 standard
0.358819 standard
0.371227 standard
0.474162 standard
0.336239 standard
0.368044 standard
0.372938 standard
0.16196 standard
0.128004 standard
0.00916603 standard
0.463894 standard
0.37819 standard
0.524811 standard
0.506637 standard
0.405957 standard
0.306126 standard
0.330512 standard
0.947191 standard
1.0 standard
0.419172 standard
0.419522 standard
0.0693983 standard
0.126926 standard
0.0693233 standard
0.115143 standard
0.128895 standard
0.346198 standard
0.375189 standard
0.319635 standard
0.311319 standard
0.240463 standard
0.284556 standard
0.381015 standard
0.382158 standard
0.16727 standard
0.146762 standard
0.445076 standard
0.411864 standard
0.439955 standard
0.592183 standard
0.534447 standard
0.485161 standard
0.352127 standard
0.349234 standard
0.947194 standard
1.00007 standard
0.418652 standard
0.418614 standard
0.0692963 standard
0.126835 standard
0.0689963 standard
0.129738 standard
0.137745 standard
0.369711 standard
0.37654 standard
0.296351 standard
0.289382 standard
0.233466 standard
0.264575 standard
0.388059 standard
0.39296 standard
0.172043 standard
0.157651 standard
0.441209 standard
0.419206 standard
0.384441 standard
0.402629 standard
0.468033 standard
0.440064 standard
0.367829 standard
0.361641 standard
0.95099 standard
1.00009 standard
0.42182 standard
0.421967 standard
0.0694323 standard
0.127085 standard
0.0694246 standard
0.142247 standard
0.148537 standard
0.382834 standard
0.382246 standard
0.283879 standard
0.274855 standard
0.232483 standard
0.252177 standard
0.395519 standard
0.398283 standard
0.17882 standard
0.168069 standard
0.43346 standard
0.425337 standard
0.387631 standard
0.387401 standard
0.444308 standard
0.435533 standard
0.372806 standard
0.373567 standard
0.953471 standard
1.00004 standard
0.420506 standard
0.420361 standard
0.0696155 standard
0.127317 standard
0.0694082 standard
0.1493 standard
0.154362 standard
0.387658 standard
0.383233 standard
0.271708 standard
0.264871 standard
0.230523 standard
0.245265 standard
0.399583 standard
0.401967 standard
0.180726 standard
0.17235 standard
0.429452 standard
0.421692 standard
0.385078 standard
0.384633 standard
0.434419 standard
0.431396 standard
0.37401 standard
0.377286 standard
0.940231 standard
1.0 standard
0.418538 standard
0.418577 standard
0.0690868 standard
0.126975 standard
0.068998 standard
0.15229 standard
0.156804 standard
0.378108 standard
0.380822 standard
0.262668 standard
0.25654 standard
0.230772 standard
0.240297 standard
0.400827 standard
0.399352 standard
0.180361 standard
0.172882 standard
0.426159 standard
0.429571 standard
0.384663 standard
0.384777 standard
0.429414 standard
0.423447 standard
0.376679 standard
0.377099 standard
0.957616 standard
1.00018 standard
0.419737 standard
0.419546 standard
0.0694703 standard
0.127457 standard
0.0697583 standard
0.155448 standard
0.159588 standard
0.378753 standard
0.381075 standard
0.26082 standard
0.255361 standard
0.229508 standard
0.237994 standard
0.401803 standard
0.40055 standard
0.18328 standard
0.176612 standard
0.427319 standard
0.42611 standard
0.391094 standard
0.388009 standard
0.429587 standard
0.42788 standard
0.373926 standard
0.377989 standard
0.953157 standard
1.00023 standard
0.41963 standard
0.419548 standard
0.0692339 standard
0.127458 standard
0.0688478 standard
0.16022 standard
0.163732 standard
0.377294 standard
0.379018 standard
0.253624 standard
0.24918 standard
0.226502 standard
0.233322 standard
0.399512 standard
0.403361 standard
0.185262 standard
0.17978 standard
0.424744 standard
0.421891 standard
0.388621 standard
0.385881 standard
0.425923 standard
0.4249 standard
0.381663 standard
0.381753 standard
0.950114 standard
1.0 standard
0.416757 standard
0.417056 standard
0.068665 standard
0.126352 standard
0.0692393 standard
0.161687 standard
0.164898 standard
0.374936 standard
0.376453 standard
0.249752 standard
0.245745 standard
0.227045 standard
0.233033 standard
0.404897 standard
0.40412 standard
0.185556 standard
0.180593 standard
0.424711 standard
0.42707 standard
0.387729 standard
0.385189 standard
0.422998 standard
0.422192 standard
0.381393 standard
0.381427 standard
0.972874 standard
1.0 standard
0.424104 standard
0.424491 standard
0.0703191 standard
0.12877 standard
0.0702617 standard
0.167155 standard
0.170177 standard
0.382021 standard
0.383429 standard
0.250107 standard
0.246276 standard
0.228284 standard
0.233938 standard
0.40933 standard
0.408627 standard
0.188389 standard
0.183642 standard
0.428209 standard
0.430507 standard
0.392862 standard
0.396803 standard
0.426651 standard
0.426034 standard
0.382619 standard
0.388783 standard
0.941968 standard
1.0 standard
0.415638 standard
0.415412 standard
0.0685688 standard
0.125963 standard
0.069045 standard
0.166652 standard
0.169281 standard
0.370372 standard
0.371527 standard
0.242481 standard
0.239336 standard
0.221228 standard
0.225946 standard
0.400299 standard
0.399759 standard
0.185528 standard
0.181486 standard
0.419709 standard
0.413499 standard
0.388754 standard
0.386639 standard
0.419301 standard
0.418938 standard
0.374286 standard
0.381589 standard
0.932043 standard
1.0 standard
0.413638 standard
0.413465 standard
0.068508 standard
0.125279 standard
0.0683145 standard
0.17134 standard
0.173454 standard
0.362029 standard
0.36304 standard
0.235225 standard
0.232798 standard
0.217713 standard
0.221247 standard
0.393017 standard
0.403027 standard
0.187167 standard
0.184059 standard
0.413252 standard
0.414859 standard
0.389275 standard
0.387581 standard
0.412557 standard
0.401163 standard
0.385555 standard
0.385277 standard
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