Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

6,7-Dihydro-4(5H)-benzofuranone

Simulation outputs:

InChI=1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01511
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
Note 1 13,14?15,16
Note 2 17?18

Sample description:

Compound Type Concentration
6,7-Dihydro-4(5H)-benzofuranone Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14 15 16 17 18
11 2.175 -14.0 6.809 6.809 6.809 6.809 0 0
12 0 2.175 6.809 6.809 6.809 6.809 0 0
13 0 0 2.545 -14.0 0 0 0 0
14 0 0 0 2.545 0 0 0 0
15 0 0 0 0 2.916 -14.0 0 0
16 0 0 0 0 0 2.916 0 0
17 0 0 0 0 0 0 6.674 1.92
18 0 0 0 0 0 0 0 7.497

Spectra

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

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PPM Amplitude Peak Type
2.15264 0.152702 standard
2.16381 0.513509 standard
2.17508 0.765467 standard
2.18636 0.543543 standard
2.19753 0.171839 standard
2.53345 0.565556 standard
2.54469 0.996435 standard
2.55592 0.507878 standard
2.90466 0.540207 standard
2.91594 1.00011 standard
2.92718 0.533459 standard
6.67424 0.725417 standard
7.4969 0.725384 standard
2.02265 0.224261 standard
2.15615 0.427922 standard
2.31818 0.623494 standard
2.42667 1.0 standard
2.54153 0.77931 standard
2.77681 0.626742 standard
2.91737 0.749133 standard
3.07869 0.280168 standard
6.68262 0.597568 standard
7.48866 0.598303 standard
2.05697 0.320168 standard
2.1592 0.630644 standard
2.26499 0.67034 standard
2.36836 0.433705 standard
2.45679 0.902949 standard
2.54813 0.908605 standard
2.65007 0.354563 standard
2.82024 0.706219 standard
2.91985 1.0 standard
3.03016 0.425693 standard
6.67756 0.782291 standard
7.4938 0.782364 standard
2.08416 0.349098 standard
2.1642 0.661553 standard
2.2449 0.626764 standard
2.32016 0.288865 standard
2.47255 0.777255 standard
2.54874 0.883439 standard
2.62883 0.353069 standard
2.83999 0.667363 standard
2.91928 1.0 standard
3.00228 0.44875 standard
6.67583 0.755712 standard
7.49526 0.756871 standard
2.03019 0.105852 standard
2.09395 0.364109 standard
2.16595 0.676642 standard
2.23821 0.618053 standard
2.30645 0.264026 standard
2.47906 0.743532 standard
2.54868 0.890449 standard
2.62098 0.363384 standard
2.84716 0.652429 standard
2.91885 1.0 standard
2.99271 0.457376 standard
6.67474 0.748505 standard
7.49655 0.750269 standard
2.04254 0.107746 standard
2.10202 0.378391 standard
2.16736 0.689003 standard
2.23278 0.612004 standard
2.29548 0.247391 standard
2.48454 0.714787 standard
2.5485 0.898468 standard
2.61405 0.373353 standard
2.85324 0.636852 standard
2.91843 1.0 standard
2.98501 0.462396 standard
6.67456 0.744004 standard
7.49668 0.74564 standard
2.10659 0.128405 standard
2.13947 0.453152 standard
2.17308 0.743368 standard
2.2067 0.581033 standard
2.23982 0.19833 standard
2.51246 0.621359 standard
2.546 0.969605 standard
2.57948 0.450399 standard
2.88305 0.584052 standard
2.91661 1.00002 standard
2.95018 0.497906 standard
6.67424 0.728943 standard
7.49694 0.725346 standard
2.12962 0.139081 standard
2.15183 0.481344 standard
2.17432 0.757766 standard
2.19684 0.56776 standard
2.21911 0.186745 standard
2.52272 0.593534 standard
2.54519 0.987035 standard
2.56764 0.479096 standard
2.89373 0.567425 standard
2.91619 1.00001 standard
2.93865 0.51024 standard
6.67428 0.722721 standard
7.49695 0.722681 standard
2.14116 0.14483 standard
2.15785 0.498401 standard
2.17478 0.761171 standard
2.19167 0.553353 standard
2.20843 0.179734 standard
2.52805 0.579157 standard
2.5449 0.992278 standard
2.56172 0.493655 standard
2.89917 0.553629 standard
2.91604 1.00004 standard
2.93288 0.521613 standard
6.67429 0.718551 standard
7.49696 0.718446 standard
2.1481 0.15063 standard
2.16146 0.510166 standard
2.17498 0.764033 standard
2.1885 0.545917 standard
2.2019 0.174252 standard
2.53127 0.570731 standard
2.54476 0.994928 standard
2.55823 0.502662 standard
2.90247 0.541287 standard
2.91598 1.0 standard
2.92947 0.532853 standard
6.67429 0.720364 standard
7.49695 0.720337 standard
2.15264 0.152691 standard
2.16381 0.513471 standard
2.17508 0.765508 standard
2.18636 0.543504 standard
2.19753 0.171827 standard
2.53345 0.565529 standard
2.54469 0.996682 standard
2.55592 0.507854 standard
2.90466 0.540166 standard
2.91594 1.00011 standard
2.92718 0.533418 standard
6.67424 0.725424 standard
7.49689 0.725431 standard
2.15592 0.155779 standard
2.1655 0.522294 standard
2.17517 0.765973 standard
2.18483 0.535165 standard
2.19439 0.168919 standard
2.53499 0.554786 standard
2.54464 0.997529 standard
2.55429 0.517825 standard
2.90628 0.537153 standard
2.91592 1.00037 standard
2.92556 0.537162 standard
6.67429 0.730798 standard
7.49689 0.718553 standard
2.15724 0.156729 standard
2.16614 0.522768 standard
2.1752 0.767269 standard
2.1842 0.534805 standard
2.19317 0.16843 standard
2.53562 0.552746 standard
2.54462 0.998699 standard
2.55361 0.518724 standard
2.90687 0.536521 standard
2.91592 1.00041 standard
2.92487 0.537742 standard
6.67424 0.720137 standard
7.49689 0.720354 standard
2.15832 0.156627 standard
2.16672 0.52372 standard
2.1752 0.767049 standard
2.18368 0.534929 standard
2.19209 0.16797 standard
2.53616 0.552583 standard
2.54462 0.998213 standard
2.55307 0.520597 standard
2.90746 0.537094 standard
2.91592 1.00048 standard
2.92433 0.537502 standard
6.67424 0.725756 standard
7.4969 0.725765 standard
2.16023 0.15956 standard
2.1677 0.524107 standard
2.17522 0.767214 standard
2.18276 0.534618 standard
2.19022 0.167123 standard
2.53709 0.551481 standard
2.54459 0.998651 standard
2.55209 0.524344 standard
2.90835 0.536414 standard
2.91588 1.00004 standard
2.9234 0.536779 standard
6.67429 0.730491 standard
7.49694 0.730701 standard
2.16107 0.159768 standard
2.16812 0.529478 standard
2.17525 0.767858 standard
2.18238 0.529839 standard
2.18944 0.166647 standard
2.53749 0.54423 standard
2.54457 0.999795 standard
2.5517 0.531062 standard
2.90874 0.536453 standard
2.91587 1.0 standard
2.923 0.536456 standard
6.67429 0.712435 standard
7.49689 0.728908 standard
2.16181 0.160445 standard
2.16847 0.528751 standard
2.17525 0.766659 standard
2.18203 0.528977 standard
2.1887 0.164729 standard
2.53783 0.539673 standard
2.54457 0.998657 standard
2.55136 0.531493 standard
2.90913 0.536597 standard
2.91587 1.0 standard
2.92261 0.5366 standard
6.67429 0.728243 standard
7.49694 0.728191 standard
2.16489 0.162011 standard
2.17007 0.528953 standard
2.1753 0.762136 standard
2.1805 0.529571 standard
2.18571 0.163432 standard
2.53935 0.537407 standard
2.54457 0.995433 standard
2.54973 0.535765 standard
2.91066 0.536558 standard
2.91587 1.0 standard
2.92106 0.536584 standard
6.67429 0.719795 standard
7.49694 0.71988 standard
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