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)

Methyl 1,3-thiazolane-2-carboxylate hydrochloride

Simulation outputs:

InChI=1S/C5H9NO2S.ClH/c1-8-5(7)4-6-2-3-9-4;/h4,6H,2-3H2,1H3;1H/t4-;/m0./s1 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03974
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H9NO2S.ClH/c1-8-5(7)4-6-2-3-9-4;/h4,6H,2-3H2,1H3;1H/t4-;/m0./s1
Note 1 maybe contaminant @2.9

Sample description:

Compound Type Concentration
Methyl 1,3-thiazolane-2-carboxylate hydrochloride 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

10 11 12 13 14 15 16 17
10 3.765 -14.0 -14.0 0 0 0 0 0
11 0 3.765 -14.0 0 0 0 0 0
12 0 0 3.765 0 0 0 0 0
13 0 0 0 3.328 -13.966 5.675 5.675 0
14 0 0 0 0 3.249 5.675 5.675 0
15 0 0 0 0 0 3.019 -14.0 0
16 0 0 0 0 0 0 2.908 0
17 0 0 0 0 0 0 0 5.12

Spectra

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

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PPM Amplitude Peak Type
2.88554 0.0354718 standard
2.89505 0.0696123 standard
2.90457 0.0437842 standard
2.90879 0.0577496 standard
2.91835 0.103835 standard
2.92786 0.0550902 standard
2.99911 0.0517742 standard
3.00846 0.103785 standard
3.01796 0.0613732 standard
3.02228 0.0416714 standard
3.03177 0.0696569 standard
3.04122 0.0383465 standard
3.22634 0.0344632 standard
3.2358 0.0629218 standard
3.24531 0.0392751 standard
3.24961 0.0645906 standard
3.25906 0.111076 standard
3.26846 0.0556842 standard
3.30827 0.0592282 standard
3.31778 0.110539 standard
3.32733 0.0604002 standard
3.33143 0.0413462 standard
3.34103 0.0627384 standard
3.35049 0.0318347 standard
3.76461 1.0 standard
5.11959 0.333417 standard
2.76278 0.0451031 standard
2.8458 0.0864672 standard
2.95988 0.238101 standard
3.05733 0.255874 standard
3.16458 0.200699 standard
3.20282 0.244608 standard
3.28982 0.232371 standard
3.40451 0.0847381 standard
3.48575 0.0514473 standard
3.76461 1.0 standard
5.11959 0.332922 standard
2.60676 0.00457012 standard
2.71457 0.00944013 standard
2.83313 0.056743 standard
2.88795 0.0831623 standard
2.91476 0.104758 standard
2.96246 0.182506 standard
3.03876 0.200904 standard
3.21732 0.277528 standard
3.29444 0.180302 standard
3.37158 0.0793574 standard
3.41291 0.060769 standard
3.53167 0.0114411 standard
3.76461 1.0 standard
5.11959 0.333144 standard
2.69166 0.00651112 standard
2.76764 0.0140861 standard
2.86343 0.0619142 standard
2.93125 0.126585 standard
2.94421 0.132572 standard
2.97395 0.159192 standard
3.01241 0.161715 standard
3.0345 0.148693 standard
3.10576 0.0227412 standard
3.15635 0.0232043 standard
3.22827 0.237009 standard
3.28958 0.186834 standard
3.34869 0.0829083 standard
3.38099 0.0669112 standard
3.47682 0.0115131 standard
3.55429 0.00790713 standard
3.76461 1.0 standard
5.11959 0.333268 standard
2.71933 0.00760225 standard
2.78564 0.016713 standard
2.87245 0.0631162 standard
2.9337 0.137411 standard
2.97771 0.158137 standard
3.00423 0.149851 standard
3.03212 0.129796 standard
3.07169 0.027104 standard
3.1264 0.0271013 standard
3.18705 0.036675 standard
3.23425 0.199279 standard
3.28549 0.179607 standard
3.29987 0.166137 standard
3.34039 0.085001 standard
3.37127 0.0684764 standard
3.45798 0.0126691 standard
3.52503 0.00723312 standard
3.76461 1.0 standard
5.11959 0.333265 standard
2.74106 0.00872813 standard
2.79994 0.01925 standard
2.87923 0.0639068 standard
2.9339 0.154231 standard
2.98056 0.164245 standard
2.99681 0.149622 standard
3.02996 0.118756 standard
3.09376 0.0185471 standard
3.12332 0.0258261 standard
3.13711 0.0236511 standard
3.16865 0.0263033 standard
3.24183 0.167094 standard
3.28256 0.175514 standard
3.30329 0.163047 standard
3.33338 0.0876116 standard
3.3639 0.069365 standard
3.4429 0.0140423 standard
3.50231 0.00727313 standard
3.76461 1.0 standard
5.11959 0.333233 standard
2.83313 0.0189813 standard
2.86199 0.040921 standard
2.89172 0.0354935 standard
2.90273 0.0635574 standard
2.93165 0.129982 standard
2.96179 0.114425 standard
2.99292 0.130094 standard
3.02049 0.083693 standard
3.03366 0.0272875 standard
3.06256 0.0397281 standard
3.09009 0.0293796 standard
3.175 0.0219643 standard
3.20237 0.0301678 standard
3.24453 0.091514 standard
3.27262 0.176065 standard
3.30699 0.160132 standard
3.33633 0.0683381 standard
3.37686 0.030647 standard
3.40587 0.0141391 standard
3.76461 1.0 standard
5.11959 0.333282 standard
2.86047 0.0256932 standard
2.87958 0.0535144 standard
2.89894 0.0390453 standard
2.907 0.0609551 standard
2.92614 0.118932 standard
2.9452 0.0691667 standard
2.98118 0.0568028 standard
2.99983 0.118582 standard
3.01854 0.0729547 standard
3.02732 0.0331424 standard
3.04644 0.0533798 standard
3.06501 0.0333545 standard
3.20147 0.0271323 standard
3.22 0.0435999 standard
3.23918 0.0298804 standard
3.24785 0.0786411 standard
3.26645 0.130977 standard
3.28535 0.0764534 standard
3.2919 0.0874939 standard
3.31128 0.130735 standard
3.3304 0.0652809 standard
3.33809 0.0350566 standard
3.35768 0.0434597 standard
3.37684 0.0207836 standard
3.76461 1.0 standard
5.11959 0.333331 standard
2.87335 0.0301523 standard
2.88761 0.0609613 standard
2.90209 0.041399 standard
2.90819 0.0592773 standard
2.92252 0.111615 standard
2.93678 0.0620868 standard
2.9899 0.0541158 standard
3.0039 0.111971 standard
3.01806 0.0673267 standard
3.02453 0.0371147 standard
3.0389 0.0609896 standard
3.05292 0.0358251 standard
3.21415 0.0307197 standard
3.22817 0.0524598 standard
3.24252 0.0337844 standard
3.24903 0.0718449 standard
3.26302 0.121628 standard
3.27708 0.0597555 standard
3.29984 0.0683383 standard
3.31416 0.120743 standard
3.32852 0.0629713 standard
3.33445 0.0378546 standard
3.34901 0.0522053 standard
3.36327 0.0257631 standard
3.76461 1.0 standard
5.11959 0.333348 standard
2.88079 0.0333319 standard
2.89212 0.0660199 standard
2.9036 0.0426032 standard
2.90869 0.058201 standard
2.92009 0.107396 standard
2.93142 0.0578893 standard
2.99535 0.0526014 standard
3.00663 0.107414 standard
3.01796 0.0641533 standard
3.02313 0.0400664 standard
3.03459 0.0661595 standard
3.04588 0.0375914 standard
3.22159 0.0330031 standard
3.23283 0.0588737 standard
3.24429 0.0371663 standard
3.24942 0.0679024 standard
3.26069 0.115527 standard
3.27203 0.0572449 standard
3.3048 0.0629018 standard
3.31624 0.11477 standard
3.32762 0.0615802 standard
3.33258 0.0398262 standard
3.34415 0.0584904 standard
3.35554 0.0291393 standard
3.76461 1.0 standard
5.11959 0.333385 standard
2.88554 0.0354717 standard
2.89505 0.0696113 standard
2.90457 0.0437682 standard
2.90879 0.0577474 standard
2.91835 0.103835 standard
2.92786 0.055091 standard
2.99911 0.0517742 standard
3.00846 0.103785 standard
3.01796 0.0613473 standard
3.02228 0.0416683 standard
3.03177 0.0696565 standard
3.04122 0.0383465 standard
3.22634 0.0344632 standard
3.2358 0.0629208 standard
3.24531 0.0392611 standard
3.24961 0.0645888 standard
3.25906 0.111076 standard
3.26846 0.0556842 standard
3.30827 0.0592282 standard
3.31778 0.110539 standard
3.32733 0.0603754 standard
3.33143 0.0413429 standard
3.34103 0.0627385 standard
3.35049 0.0318345 standard
3.76461 1.0 standard
5.11959 0.333397 standard
2.88891 0.0370379 standard
2.89703 0.0720972 standard
2.90524 0.0447625 standard
2.9089 0.0572839 standard
2.91706 0.101795 standard
2.92518 0.0532283 standard
3.00178 0.0514959 standard
3.00985 0.101896 standard
3.01796 0.0595884 standard
3.02172 0.0432781 standard
3.02988 0.072213 standard
3.03795 0.0390578 standard
3.22981 0.0358408 standard
3.23783 0.0668932 standard
3.24607 0.0413506 standard
3.24971 0.0625821 standard
3.25777 0.108334 standard
3.26588 0.0548028 standard
3.31085 0.0566394 standard
3.31897 0.10728 standard
3.32713 0.0597292 standard
3.33066 0.0425737 standard
3.3389 0.0661393 standard
3.34702 0.0338846 standard
3.76461 1.0 standard
5.11959 0.3334 standard
2.8903 0.0375662 standard
2.89782 0.0730352 standard
2.90554 0.045187 standard
2.9089 0.0574107 standard
2.91647 0.100808 standard
2.92409 0.052639 standard
3.00287 0.0512136 standard
3.01045 0.101179 standard
3.01806 0.058924 standard
3.02142 0.0443233 standard
3.02909 0.0734379 standard
3.03667 0.0394177 standard
3.2311 0.0363797 standard
3.23863 0.0676612 standard
3.24626 0.0417296 standard
3.24971 0.0615124 standard
3.25727 0.107185 standard
3.26479 0.0542271 standard
3.31184 0.0558442 standard
3.31946 0.106388 standard
3.32703 0.0594713 standard
3.33038 0.0429957 standard
3.33811 0.0677592 standard
3.34563 0.0347559 standard
3.76461 1.0 standard
5.11959 0.333387 standard
2.89139 0.0379729 standard
2.89852 0.0739902 standard
2.90573 0.0454879 standard
2.9089 0.0569743 standard
2.91602 0.0997845 standard
2.9231 0.0521723 standard
3.00387 0.0508435 standard
3.01094 0.100184 standard
3.01806 0.057996 standard
3.02134 0.0443094 standard
3.02845 0.0738412 standard
3.03548 0.0393221 standard
3.23229 0.0366138 standard
3.23932 0.0687902 standard
3.24655 0.0428961 standard
3.24971 0.0606939 standard
3.25677 0.10532 standard
3.2639 0.0535806 standard
3.31283 0.0550378 standard
3.31986 0.105033 standard
3.32702 0.0590885 standard
3.33019 0.0432911 standard
3.33731 0.0689083 standard
3.34444 0.0353168 standard
3.76461 1.0 standard
5.11959 0.333393 standard
2.89337 0.0389172 standard
2.89966 0.0752447 standard
2.90601 0.0458883 standard
2.9089 0.0562121 standard
2.91518 0.0987151 standard
2.92151 0.0511311 standard
3.00555 0.0505567 standard
3.01179 0.0989181 standard
3.01816 0.0575726 standard
3.02094 0.0458966 standard
3.02736 0.0756102 standard
3.03359 0.0399712 standard
3.23417 0.0372807 standard
3.24051 0.0711023 standard
3.24683 0.0435316 standard
3.24971 0.0592996 standard
3.25598 0.103648 standard
3.26232 0.0531454 standard
3.31432 0.0538373 standard
3.32065 0.103458 standard
3.32702 0.0585159 standard
3.3298 0.0442987 standard
3.33612 0.0707733 standard
3.34246 0.0362988 standard
3.76461 1.0 standard
5.11959 0.333369 standard
2.89416 0.0392333 standard
2.9001 0.0759822 standard
2.90611 0.0463192 standard
2.9088 0.0561642 standard
2.91488 0.0980491 standard
2.92082 0.0508214 standard
3.00624 0.0504345 standard
3.01218 0.0981311 standard
3.01816 0.0566149 standard
3.02085 0.0459275 standard
3.02686 0.0760222 standard
3.0328 0.0397412 standard
3.23507 0.037471 standard
3.24101 0.0717862 standard
3.24702 0.0441689 standard
3.24971 0.0586554 standard
3.25568 0.102695 standard
3.26162 0.0527987 standard
3.31501 0.0531706 standard
3.32095 0.102342 standard
3.32703 0.0582359 standard
3.32961 0.0448058 standard
3.33568 0.0713836 standard
3.34167 0.0369129 standard
3.76461 1.0 standard
5.11959 0.333355 standard
2.89486 0.0394993 standard
2.9005 0.0764682 standard
2.90631 0.0467628 standard
2.9088 0.0561335 standard
2.91453 0.0972827 standard
2.92022 0.0504861 standard
3.00684 0.0503375 standard
3.01248 0.0975871 standard
3.01816 0.0562374 standard
3.02076 0.0461735 standard
3.02646 0.0767582 standard
3.03211 0.0400033 standard
3.23576 0.037831 standard
3.2414 0.0725042 standard
3.24711 0.0443228 standard
3.24971 0.0581712 standard
3.25539 0.102091 standard
3.26103 0.0525937 standard
3.3156 0.0527746 standard
3.32125 0.1018 standard
3.32702 0.0577978 standard
3.32952 0.0449841 standard
3.33523 0.0722992 standard
3.34087 0.0373301 standard
3.76461 1.0 standard
5.11959 0.333349 standard
2.89803 0.0407394 standard
2.90238 0.0788532 standard
2.90679 0.047867 standard
2.90871 0.0550527 standard
2.91309 0.0951331 standard
2.91745 0.0492353 standard
3.00961 0.0492562 standard
3.01397 0.0951341 standard
3.01836 0.0550316 standard
3.02028 0.04782 standard
3.02468 0.0788562 standard
3.02903 0.0407904 standard
3.23893 0.0391022 standard
3.24329 0.0755692 standard
3.24769 0.04638 standard
3.24961 0.0564937 standard
3.254 0.0984241 standard
3.25835 0.0510274 standard
3.31828 0.0509614 standard
3.32264 0.0984561 standard
3.32702 0.0565668 standard
3.32894 0.0464514 standard
3.33335 0.0755452 standard
3.3377 0.0390352 standard
3.76461 1.0 standard
5.11959 0.333305 standard
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