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)

1-(1H-pyrrol-3-yl)ethan-1-one

Simulation outputs:

InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01993
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
Note 1 None

Sample description:

Compound Type Concentration
1-(1H-pyrrol-3-yl)ethan-1-one 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

9 10 11 12 13 14
9 2.474 -14.0 -14.0 0 0 0
10 0 2.474 -14.0 0 0 0
11 0 0 2.474 0 0 0
12 0 0 0 6.633 3.699 2.218
13 0 0 0 0 6.924 2.206
14 0 0 0 0 0 7.707

Spectra

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

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PPM Amplitude Peak Type
2.4741 1.0 standard
6.62778 0.105086 standard
6.63152 0.128794 standard
6.63356 0.129429 standard
6.63729 0.10611 standard
6.91948 0.106102 standard
6.92321 0.129413 standard
6.92526 0.128729 standard
6.929 0.105154 standard
7.70417 0.11684 standard
7.70756 0.194316 standard
7.71095 0.116841 standard
2.4741 1.0 standard
6.55408 0.0780371 standard
6.64298 0.146603 standard
6.69681 0.142609 standard
6.85831 0.130709 standard
6.91246 0.157067 standard
7.0019 0.0836894 standard
7.65743 0.126809 standard
7.70899 0.193469 standard
7.75959 0.107863 standard
2.4741 1.0 standard
6.58163 0.0868561 standard
6.64055 0.141607 standard
6.67695 0.128657 standard
6.87914 0.121469 standard
6.91534 0.146212 standard
6.97465 0.0902541 standard
7.67391 0.122744 standard
7.70823 0.19442 standard
7.74213 0.111877 standard
2.4741 1.0 standard
6.59486 0.0916804 standard
6.62495 0.121091 standard
6.63899 0.13847 standard
6.66649 0.121215 standard
6.88988 0.117538 standard
6.91721 0.141247 standard
6.96148 0.093363 standard
7.68219 0.119854 standard
7.70793 0.193461 standard
7.73347 0.113226 standard
2.4741 1.0 standard
6.59927 0.0931791 standard
6.62544 0.121329 standard
6.63844 0.137004 standard
6.66292 0.119287 standard
6.89362 0.11644 standard
6.91789 0.139377 standard
6.93039 0.121049 standard
6.95715 0.0947325 standard
7.685 0.118619 standard
7.70784 0.193856 standard
7.73058 0.114487 standard
2.4741 1.0 standard
6.60271 0.0946702 standard
6.6262 0.122293 standard
6.63797 0.136729 standard
6.66002 0.117678 standard
6.8965 0.115705 standard
6.91848 0.138446 standard
6.93002 0.122169 standard
6.95378 0.0953039 standard
7.68721 0.118355 standard
7.7078 0.19399 standard
7.72819 0.11544 standard
2.4741 1.0 standard
6.61787 0.0997686 standard
6.62939 0.125232 standard
6.63545 0.132757 standard
6.64663 0.110968 standard
6.91015 0.111379 standard
6.92121 0.133077 standard
6.92729 0.125506 standard
6.93869 0.0999505 standard
7.69737 0.11658 standard
7.70761 0.194182 standard
7.71785 0.116474 standard
2.4741 1.0 standard
6.62287 0.102188 standard
6.63042 0.126743 standard
6.63449 0.131175 standard
6.64202 0.108679 standard
6.91477 0.109109 standard
6.92218 0.131497 standard
6.92625 0.126867 standard
6.9338 0.102203 standard
7.70078 0.116854 standard
7.70756 0.19439 standard
7.71435 0.116854 standard
2.4741 1.0 standard
6.62527 0.103424 standard
6.63094 0.127154 standard
6.63409 0.12997 standard
6.63959 0.107783 standard
6.91707 0.10731 standard
6.92272 0.130783 standard
6.92569 0.128304 standard
6.9314 0.10354 standard
7.70241 0.11631 standard
7.70756 0.194017 standard
7.71271 0.11631 standard
2.4741 1.0 standard
6.62671 0.104237 standard
6.63127 0.128143 standard
6.63372 0.129402 standard
6.63826 0.106123 standard
6.91852 0.106883 standard
6.92295 0.12987 standard
6.9254 0.128303 standard
6.92996 0.104274 standard
7.70342 0.116116 standard
7.70757 0.194315 standard
7.71159 0.117355 standard
2.4741 1.0 standard
6.62778 0.105169 standard
6.63152 0.12881 standard
6.63356 0.129441 standard
6.63729 0.106114 standard
6.91948 0.106113 standard
6.92321 0.129445 standard
6.92526 0.128813 standard
6.929 0.105169 standard
7.70417 0.116858 standard
7.70756 0.194405 standard
7.71095 0.116858 standard
2.4741 1.0 standard
6.62845 0.105436 standard
6.6317 0.129817 standard
6.63337 0.129817 standard
6.63662 0.105437 standard
6.92016 0.106255 standard
6.92326 0.128343 standard
6.92511 0.127897 standard
6.92833 0.105233 standard
7.70462 0.116295 standard
7.70756 0.193987 standard
7.71051 0.116295 standard
2.4741 1.0 standard
6.62874 0.106111 standard
6.63166 0.129142 standard
6.63329 0.128189 standard
6.63633 0.105081 standard
6.92034 0.104362 standard
6.92338 0.128584 standard
6.925 0.128549 standard
6.92804 0.105119 standard
7.7048 0.115979 standard
7.70757 0.193621 standard
7.7102 0.117861 standard
2.4741 1.0 standard
6.62893 0.105213 standard
6.63175 0.128209 standard
6.63332 0.128246 standard
6.63614 0.105245 standard
6.92063 0.105537 standard
6.92349 0.130732 standard
6.92489 0.130749 standard
6.92775 0.10554 standard
7.70499 0.116234 standard
7.70756 0.193955 standard
7.71014 0.116283 standard
2.4741 1.0 standard
6.62931 0.105 standard
6.63183 0.127696 standard
6.63324 0.127675 standard
6.63576 0.105019 standard
6.92102 0.105211 standard
6.92357 0.130519 standard
6.92481 0.130588 standard
6.92736 0.10537 standard
7.70527 0.116022 standard
7.70757 0.194546 standard
7.70974 0.118432 standard
2.4741 1.0 standard
6.6295 0.104977 standard
6.63196 0.130821 standard
6.6331 0.130817 standard
6.63556 0.104977 standard
6.92122 0.106123 standard
6.92353 0.128954 standard
6.92485 0.128955 standard
6.92716 0.106129 standard
7.70535 0.115353 standard
7.70757 0.194167 standard
7.70966 0.117693 standard
2.4741 1.0 standard
6.6297 0.105941 standard
6.63192 0.129334 standard
6.63314 0.129295 standard
6.63536 0.105481 standard
6.92131 0.105571 standard
6.9235 0.126487 standard
6.92488 0.126445 standard
6.92707 0.105112 standard
7.70543 0.114803 standard
7.70757 0.193734 standard
7.70957 0.116768 standard
2.4741 1.0 standard
6.63038 0.105941 standard
6.63211 0.131102 standard
6.63295 0.130436 standard
6.6348 0.104143 standard
6.92198 0.105548 standard
6.92369 0.127472 standard
6.92469 0.127472 standard
6.9264 0.105548 standard
7.70601 0.117173 standard
7.70756 0.194617 standard
7.70912 0.117173 standard
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