Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

Simulation outputs:

InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01828
Temperature 298 K
pH 7.4
InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Note 1 Has contamination
Note 2 Oscar Li

Sample description:

Compound Type Concentration
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one solute 100mM
Methanol-d4 solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

21 22 23 24 25 26 27 28 29 30
21 7.042 1.567 0 0 8.243 0 0 0 0 0
22 0 7.042 0 0 0 8.243 0 0 0 0
23 0 0 2.845 -12.412 0 0 9.643 10.095 0 0
24 0 0 0 2.845 0 0 2.269 9.718 0 0
25 0 0 0 0 6.69 1.426 0 0 0 0
26 0 0 0 0 0 6.69 0 0 0 0
27 0 0 0 0 0 0 3.264 -12.44 0 0
28 0 0 0 0 0 0 0 3.264 0 0
29 0 0 0 0 0 0 0 0 5.812 1.5
30 0 0 0 0 0 0 0 0 0 5.812

Spectra

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

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PPM Amplitude Peak Type
2.80293 0.00336735 standard
2.82864 0.127675 standard
2.84394 0.20505 standard
2.86022 0.177346 standard
2.88522 0.00426004 standard
3.22355 0.00425601 standard
3.24855 0.177254 standard
3.26482 0.203411 standard
3.28014 0.124932 standard
3.30595 0.0034512 standard
5.81201 1.0 standard
6.68191 0.294023 standard
6.69831 0.32233 standard
7.03412 0.322337 standard
7.0505 0.294823 standard
2.55439 0.0304572 standard
2.67832 0.07024 standard
2.83107 0.124564 standard
2.96115 0.215537 standard
3.03905 0.200658 standard
3.07008 0.200993 standard
3.1473 0.215466 standard
3.27731 0.125892 standard
3.4303 0.0706201 standard
3.55463 0.030455 standard
5.81201 1.0 standard
6.5581 0.156343 standard
6.76669 0.472382 standard
6.96572 0.472367 standard
7.17431 0.155983 standard
2.66657 0.0447954 standard
2.72484 0.062432 standard
2.78271 0.0812234 standard
2.82592 0.147166 standard
2.85859 0.0952601 standard
2.87324 0.097282 standard
2.94485 0.244123 standard
3.03579 0.050588 standard
3.07318 0.050361 standard
3.16399 0.245018 standard
3.23666 0.098498 standard
3.28312 0.146982 standard
3.32645 0.0807215 standard
3.38382 0.062422 standard
3.4424 0.0447114 standard
5.81201 1.0 standard
6.60848 0.198822 standard
6.74632 0.421484 standard
6.98608 0.42129 standard
7.12395 0.198729 standard
2.71818 0.0559831 standard
2.75259 0.0685082 standard
2.8273 0.165719 standard
2.86206 0.0989832 standard
2.92388 0.237001 standard
2.97504 0.0345201 standard
2.99482 0.026286 standard
3.04467 0.0167951 standard
3.06361 0.0166401 standard
3.11439 0.0261051 standard
3.13383 0.0344561 standard
3.18494 0.237202 standard
3.24625 0.100697 standard
3.28171 0.165512 standard
3.35607 0.068429 standard
3.39081 0.0558152 standard
5.81201 1.0 standard
6.63143 0.224885 standard
6.73447 0.393188 standard
6.99794 0.393249 standard
7.10096 0.224831 standard
2.73449 0.0606382 standard
2.76209 0.0714008 standard
2.82762 0.180189 standard
2.86065 0.100684 standard
2.91822 0.233295 standard
2.98426 0.0199311 standard
3.04794 0.0137211 standard
3.06063 0.0138021 standard
3.12471 0.0197851 standard
3.19061 0.234074 standard
3.24782 0.101806 standard
3.28154 0.179878 standard
3.34657 0.0713135 standard
3.3744 0.0604691 standard
5.81201 1.0 standard
6.63872 0.233574 standard
6.7302 0.384482 standard
7.0022 0.384328 standard
7.09366 0.233692 standard
2.74731 0.0649018 standard
2.76994 0.0742767 standard
2.82878 0.196241 standard
2.85929 0.101562 standard
2.91268 0.227522 standard
2.97166 0.0168041 standard
3.0289 0.0131673 standard
3.07965 0.013239 standard
3.13721 0.0166851 standard
3.19614 0.228468 standard
3.24924 0.103086 standard
3.28029 0.19619 standard
3.33883 0.0741244 standard
3.36167 0.0646782 standard
5.81201 1.0 standard
6.64441 0.240763 standard
6.72671 0.377198 standard
7.00571 0.377066 standard
7.08797 0.240823 standard
2.73828 0.00295312 standard
2.80053 0.0935973 standard
2.80604 0.0968857 standard
2.84006 0.217487 standard
2.85203 0.108922 standard
2.88188 0.201351 standard
2.94303 0.00548604 standard
3.16562 0.005536 standard
3.22689 0.201258 standard
3.25651 0.110496 standard
3.26867 0.215694 standard
3.30271 0.0963332 standard
3.30838 0.092955 standard
3.37079 0.00299725 standard
5.81201 1.0 standard
6.66864 0.274524 standard
6.70962 0.343219 standard
7.02281 0.343218 standard
7.0638 0.274103 standard
2.77445 0.00316904 standard
2.8184 0.111405 standard
2.84264 0.209798 standard
2.84934 0.113336 standard
2.87014 0.18969 standard
2.91134 0.00475822 standard
3.19731 0.0047795 standard
3.23869 0.189225 standard
3.25918 0.11389 standard
3.26617 0.209625 standard
3.2903 0.11012 standard
3.33452 0.00322904 standard
5.81201 1.0 standard
6.67611 0.285553 standard
6.70342 0.332988 standard
7.02899 0.332604 standard
7.05631 0.28538 standard
2.79236 0.00325023 standard
2.82471 0.12107 standard
2.84354 0.206469 standard
2.86399 0.181991 standard
2.89511 0.00443845 standard
3.21366 0.00445035 standard
3.24483 0.182765 standard
3.26063 0.117436 standard
3.26526 0.206039 standard
3.28398 0.118955 standard
3.31662 0.00331033 standard
5.81201 1.0 standard
6.67976 0.29097 standard
6.70027 0.326389 standard
7.03217 0.326388 standard
7.05267 0.290968 standard
2.80293 0.00336635 standard
2.82864 0.127659 standard
2.84394 0.205026 standard
2.86022 0.177336 standard
2.88522 0.00425804 standard
3.22356 0.00425504 standard
3.24855 0.177244 standard
3.26482 0.203388 standard
3.28014 0.124917 standard
3.30595 0.0034502 standard
5.81201 1.0 standard
6.68193 0.294815 standard
6.69831 0.322318 standard
7.03412 0.322317 standard
7.05051 0.294814 standard
2.80995 0.00343801 standard
2.83137 0.131641 standard
2.84417 0.202693 standard
2.85769 0.175278 standard
2.87858 0.00413503 standard
3.23019 0.00412403 standard
3.25108 0.17525 standard
3.26464 0.203579 standard
3.27743 0.128396 standard
3.29893 0.00353801 standard
5.81201 1.0 standard
6.68332 0.296405 standard
6.69701 0.320497 standard
7.03542 0.320195 standard
7.04904 0.297162 standard
2.81499 0.00350511 standard
2.83328 0.135736 standard
2.84434 0.202812 standard
2.85591 0.172474 standard
2.87373 0.00406329 standard
3.23493 0.0040164 standard
3.25291 0.174453 standard
3.26447 0.203842 standard
3.27553 0.13198 standard
3.29389 0.0036174 standard
5.81201 1.0 standard
6.6844 0.299629 standard
6.69602 0.319951 standard
7.03632 0.317897 standard
7.04804 0.298006 standard
2.81697 0.00355132 standard
2.83402 0.136842 standard
2.84434 0.202149 standard
2.85516 0.173211 standard
2.87186 0.0040166 standard
3.23691 0.00398266 standard
3.25366 0.171063 standard
3.26442 0.200886 standard
3.27475 0.136595 standard
3.29191 0.00364182 standard
5.81201 1.0 standard
6.68479 0.300045 standard
6.69572 0.318251 standard
7.0367 0.317611 standard
7.04764 0.300035 standard
2.81875 0.00358066 standard
2.83472 0.134482 standard
2.84441 0.203299 standard
2.85452 0.169687 standard
2.87017 0.00398688 standard
3.2386 0.00394678 standard
3.2543 0.17226 standard
3.26436 0.202082 standard
3.27405 0.134233 standard
3.29014 0.00367533 standard
5.81201 1.0 standard
6.68508 0.29894 standard
6.69533 0.318522 standard
7.0371 0.31853 standard
7.04733 0.299613 standard
2.82171 0.00362856 standard
2.8359 0.138694 standard
2.84447 0.204543 standard
2.85348 0.170151 standard
2.8674 0.00393089 standard
3.24137 0.00387078 standard
3.25539 0.170315 standard
3.2643 0.203262 standard
3.27291 0.133836 standard
3.28717 0.00374064 standard
5.81201 1.0 standard
6.68567 0.305494 standard
6.69483 0.311843 standard
7.0376 0.311853 standard
7.04674 0.306347 standard
2.8229 0.00364325 standard
2.83634 0.141376 standard
2.84452 0.201408 standard
2.85298 0.169262 standard
2.86622 0.00390235 standard
3.24256 0.00385023 standard
3.25579 0.16927 standard
3.2643 0.203057 standard
3.27247 0.136349 standard
3.28598 0.00376176 standard
5.81201 1.0 standard
6.68596 0.306057 standard
6.69455 0.310864 standard
7.03787 0.311239 standard
7.04646 0.305695 standard
2.82399 0.00366384 standard
2.83674 0.139622 standard
2.84451 0.200534 standard
2.85259 0.168294 standard
2.86513 0.00388796 standard
3.24365 0.00383058 standard
3.25619 0.168313 standard
3.2643 0.202405 standard
3.27207 0.134251 standard
3.28489 0.00378751 standard
5.81201 1.0 standard
6.68617 0.306522 standard
6.69435 0.311435 standard
7.03808 0.311461 standard
7.04626 0.304266 standard
2.82586 0.00370001 standard
2.83747 0.142643 standard
2.84458 0.201661 standard
2.85189 0.165438 standard
2.86325 0.00385622 standard
3.24553 0.00378268 standard
3.25693 0.169135 standard
3.26418 0.20141 standard
3.27133 0.1358 standard
3.28301 0.00384901 standard
5.81201 1.0 standard
6.68655 0.306997 standard
6.69397 0.311498 standard
7.03839 0.309598 standard
7.04587 0.306428 standard
2.82883 0.00395032 standard
2.83862 0.14422 standard
2.84457 0.201206 standard
2.8508 0.159484 standard
2.86047 0.00359791 standard
3.2483 0.00350509 standard
3.25802 0.164427 standard
3.26419 0.198923 standard
3.27019 0.137089 standard
3.28005 0.00413449 standard
5.81201 1.0 standard
6.68714 0.309337 standard
6.69345 0.308228 standard
7.03898 0.308227 standard
7.04529 0.309337 standard
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