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)

(2-Thiomorpholinopyrid-4-yl)methanol

Simulation outputs:

InChI=1S/C10H14N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7,13H,3-6,8H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.09077
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H14N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7,13H,3-6,8H2
Note 1 26,27 missing(saturated?)

Sample description:

Compound Type Concentration
(2-Thiomorpholinopyrid-4-yl)methanol 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

15 16 17 18 19 20 21 22 23 24 25 26 27
15 6.783 5.751 0 0 0 0 0 0 0 0 1.55 0 0
16 0 8.061 0 0 0 0 0 0 0 0 0 0 0
17 0 0 3.885 -14.0 0 0 2.495 7.958 0 0 0 0 0
18 0 0 0 3.885 0 0 7.958 2.495 0 0 0 0 0
19 0 0 0 0 3.885 -14.0 0 0 2.495 7.958 0 0 0
20 0 0 0 0 0 3.885 0 0 7.958 2.495 0 0 0
21 0 0 0 0 0 0 2.704 -14.0 0 0 0 0 0
22 0 0 0 0 0 0 0 2.704 0 0 0 0 0
23 0 0 0 0 0 0 0 0 2.704 -14.0 0 0 0
24 0 0 0 0 0 0 0 0 0 2.704 0 0 0
25 0 0 0 0 0 0 0 0 0 0 6.892 0 0
26 0 0 0 0 0 0 0 0 0 0 0 4.415 11.11
27 0 0 0 0 0 0 0 0 0 0 0 0 4.416

Spectra

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

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PPM Amplitude Peak Type
2.69579 0.489987 standard
2.69983 0.375536 standard
2.70435 0.504255 standard
2.70901 0.374645 standard
2.71298 0.49029 standard
3.87645 0.490385 standard
3.88041 0.374634 standard
3.88508 0.504213 standard
3.8896 0.375627 standard
3.89364 0.490023 standard
4.41557 1.0 standard
6.77742 0.170361 standard
6.77943 0.175475 standard
6.78698 0.173642 standard
6.78899 0.172249 standard
6.89085 0.331681 standard
6.89284 0.327967 standard
8.05641 0.257619 standard
8.06602 0.257619 standard
2.56841 0.38478 standard
2.63774 0.355825 standard
2.6896 0.469646 standard
2.77686 0.428277 standard
2.82024 0.589323 standard
3.1991 0.0261001 standard
3.39043 0.0262281 standard
3.76919 0.590749 standard
3.81257 0.429757 standard
3.8998 0.472249 standard
3.95182 0.358761 standard
4.02108 0.388821 standard
4.41556 1.0 standard
6.72292 0.182384 standard
6.87338 0.593654 standard
7.99613 0.272572 standard
8.13424 0.220747 standard
2.61489 0.420895 standard
2.65903 0.359294 standard
2.6978 0.489502 standard
2.75065 0.402624 standard
2.78553 0.553333 standard
3.16746 0.0100731 standard
3.42217 0.0103531 standard
3.8039 0.553823 standard
3.83878 0.403491 standard
3.89164 0.490593 standard
3.9304 0.360687 standard
3.97454 0.422567 standard
4.41557 1.0 standard
6.74389 0.180916 standard
6.84035 0.270069 standard
6.88163 0.407442 standard
8.01591 0.273435 standard
8.11006 0.23878 standard
2.63785 0.439987 standard
2.67029 0.363086 standard
2.70067 0.496719 standard
2.7389 0.393667 standard
2.7663 0.536071 standard
3.053 0.00663512 standard
3.53673 0.00678612 standard
3.82313 0.536284 standard
3.85052 0.393865 standard
3.88877 0.497149 standard
3.91915 0.36396 standard
3.95158 0.441043 standard
4.41557 1.0 standard
6.74041 0.156025 standard
6.75403 0.179581 standard
6.82568 0.219606 standard
6.88432 0.373099 standard
8.0266 0.270564 standard
8.09779 0.243917 standard
2.64542 0.448335 standard
2.67397 0.364842 standard
2.70148 0.498228 standard
2.73504 0.389259 standard
2.75976 0.529238 standard
3.01451 0.00593012 standard
3.57541 0.00570312 standard
3.82967 0.52984 standard
3.85439 0.389842 standard
3.88795 0.498173 standard
3.91546 0.365171 standard
3.94401 0.449128 standard
4.41557 1.0 standard
6.74475 0.15683 standard
6.75741 0.178911 standard
6.82101 0.209347 standard
6.88512 0.365359 standard
8.03032 0.269249 standard
8.09368 0.245431 standard
2.65149 0.453015 standard
2.67697 0.365582 standard
2.70205 0.498568 standard
2.73196 0.38785 standard
2.75443 0.525106 standard
2.98357 0.00538113 standard
3.60596 0.00559213 standard
3.835 0.525373 standard
3.85747 0.388316 standard
3.88738 0.499057 standard
3.91245 0.365759 standard
3.93794 0.453216 standard
4.41557 1.0 standard
6.74863 0.158121 standard
6.76005 0.178667 standard
6.81732 0.202554 standard
6.88581 0.360111 standard
6.89668 0.312701 standard
8.03329 0.268191 standard
8.09042 0.246667 standard
2.67825 0.475015 standard
2.69071 0.37312 standard
2.70385 0.503563 standard
2.71812 0.376426 standard
2.72988 0.503918 standard
3.85955 0.503711 standard
3.87131 0.376313 standard
3.88558 0.503917 standard
3.89872 0.373226 standard
3.91118 0.47495 standard
4.41557 1.0 standard
6.76587 0.165221 standard
6.7718 0.178363 standard
6.79436 0.171229 standard
6.80035 0.180847 standard
6.8888 0.342014 standard
6.89471 0.319412 standard
8.047 0.260111 standard
8.07572 0.254666 standard
2.68706 0.485675 standard
2.6953 0.374954 standard
2.70416 0.506308 standard
2.71354 0.374369 standard
2.72145 0.493567 standard
3.86798 0.493164 standard
3.87589 0.374434 standard
3.88527 0.506807 standard
3.89413 0.37513 standard
3.90237 0.485729 standard
4.41557 1.0 standard
6.77167 0.168031 standard
6.77566 0.178196 standard
6.79069 0.170978 standard
6.79471 0.175739 standard
6.88979 0.337406 standard
6.89375 0.322473 standard
8.05171 0.25733 standard
8.07087 0.257385 standard
2.69142 0.489211 standard
2.69756 0.37563 standard
2.70425 0.506229 standard
2.71121 0.374597 standard
2.71719 0.490102 standard
3.87225 0.491112 standard
3.87808 0.37474 standard
3.88518 0.505483 standard
3.89187 0.37574 standard
3.89801 0.48931 standard
4.41557 1.0 standard
6.77455 0.168682 standard
6.77755 0.177246 standard
6.78883 0.171793 standard
6.79185 0.174379 standard
6.89027 0.335355 standard
6.89325 0.324186 standard
8.05403 0.257468 standard
8.06839 0.257468 standard
2.69402 0.489267 standard
2.69896 0.375081 standard
2.7043 0.507351 standard
2.70993 0.374677 standard
2.71464 0.490893 standard
3.87474 0.489994 standard
3.87951 0.373222 standard
3.88513 0.507219 standard
3.89047 0.375004 standard
3.89541 0.489231 standard
4.41557 1.0 standard
6.77631 0.170677 standard
6.77868 0.176139 standard
6.78762 0.170876 standard
6.79016 0.17214 standard
6.8906 0.333972 standard
6.89296 0.327206 standard
8.05552 0.257549 standard
8.06701 0.257549 standard
2.69579 0.489913 standard
2.69983 0.375436 standard
2.70435 0.504328 standard
2.70901 0.374517 standard
2.71298 0.490373 standard
3.87645 0.490412 standard
3.88041 0.374641 standard
3.88508 0.504239 standard
3.8896 0.375608 standard
3.89364 0.490127 standard
4.41557 1.0 standard
6.77742 0.170363 standard
6.77943 0.175476 standard
6.78698 0.173643 standard
6.78899 0.172251 standard
6.89085 0.331684 standard
6.89284 0.327969 standard
8.05641 0.25762 standard
8.06602 0.25762 standard
2.69701 0.488893 standard
2.70054 0.375359 standard
2.70435 0.509005 standard
2.7083 0.374051 standard
2.71175 0.490009 standard
3.87767 0.490014 standard
3.88113 0.374051 standard
3.88508 0.508983 standard
3.88888 0.375287 standard
3.89242 0.488917 standard
4.41557 1.0 standard
6.77827 0.172145 standard
6.77994 0.175405 standard
6.78646 0.17462 standard
6.78813 0.172984 standard
6.89089 0.326846 standard
6.89271 0.325127 standard
8.0571 0.257741 standard
8.06532 0.257741 standard
2.6975 0.489897 standard
2.70072 0.375431 standard
2.70435 0.504698 standard
2.70812 0.374377 standard
2.71126 0.491523 standard
3.87817 0.4913 standard
3.88131 0.374375 standard
3.88508 0.504804 standard
3.88871 0.375573 standard
3.89193 0.489824 standard
4.41557 1.0 standard
6.77853 0.170693 standard
6.78017 0.174082 standard
6.78625 0.177114 standard
6.78772 0.174026 standard
6.891 0.328786 standard
6.89262 0.328784 standard
8.0574 0.257891 standard
8.06502 0.257891 standard
2.69794 0.489154 standard
2.70105 0.376338 standard
2.70435 0.504527 standard
2.70779 0.372931 standard
2.71088 0.488767 standard
3.87855 0.488786 standard
3.88164 0.373009 standard
3.88508 0.504534 standard
3.88838 0.376452 standard
3.89149 0.489202 standard
4.41557 1.0 standard
6.77881 0.169734 standard
6.78039 0.173266 standard
6.78603 0.176387 standard
6.78745 0.173163 standard
6.8911 0.333476 standard
6.89251 0.333474 standard
8.0576 0.2578 standard
8.06483 0.2578 standard
2.69863 0.489663 standard
2.70131 0.373055 standard
2.70441 0.503207 standard
2.70752 0.37546 standard
2.71013 0.490988 standard
3.87929 0.490977 standard
3.88191 0.375284 standard
3.88502 0.503067 standard
3.88812 0.373194 standard
3.8908 0.489973 standard
4.41557 1.0 standard
6.77941 0.17288 standard
6.78068 0.176154 standard
6.78571 0.176157 standard
6.78699 0.172886 standard
6.89117 0.332773 standard
6.89244 0.332771 standard
8.05799 0.257925 standard
8.06443 0.257925 standard
2.69897 0.489849 standard
2.70152 0.375241 standard
2.70441 0.50309 standard
2.70731 0.377707 standard
2.70979 0.492323 standard
3.87964 0.492173 standard
3.88212 0.377688 standard
3.88502 0.503132 standard
3.88791 0.375239 standard
3.89046 0.48985 standard
4.41557 1.0 standard
6.7796 0.173303 standard
6.78079 0.176458 standard
6.78561 0.176461 standard
6.7868 0.173308 standard
6.89113 0.325963 standard
6.89248 0.325961 standard
8.05819 0.258139 standard
8.06423 0.258139 standard
2.69922 0.490964 standard
2.70161 0.375654 standard
2.70435 0.505441 standard
2.70722 0.37167 standard
2.7096 0.490171 standard
3.87983 0.490133 standard
3.88221 0.371761 standard
3.88508 0.505478 standard
3.88782 0.375619 standard
3.89021 0.490961 standard
4.41557 1.0 standard
6.77979 0.174261 standard
6.78089 0.1773 standard
6.7855 0.177302 standard
6.7866 0.174266 standard
6.89126 0.335608 standard
6.89235 0.335607 standard
8.05829 0.258212 standard
8.06403 0.258212 standard
2.70039 0.492584 standard
2.70233 0.375951 standard
2.70441 0.511822 standard
2.7065 0.379175 standard
2.70837 0.493643 standard
3.88106 0.493443 standard
3.88293 0.379009 standard
3.88502 0.511882 standard
3.8871 0.37583 standard
3.88904 0.492501 standard
4.41552 1.00393 standard
6.78052 0.173338 standard
6.78144 0.176639 standard
6.78496 0.17664 standard
6.78588 0.17334 standard
6.8913 0.334019 standard
6.89221 0.334019 standard
8.05898 0.26082 standard
8.06344 0.26082 standard
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