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)

4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Simulation outputs:

InChI=1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m1/s1 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.06451
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m1/s1
Note 1 16,17,18?19,20,21
Note 2 25?26

Sample description:

Compound Type Concentration
4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-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

16 17 18 19 20 21 22 23 24 25 26 27 28 29
16 2.197 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0
17 0 2.197 -14.0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 2.197 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 2.205 -14.0 -14.0 0 0 0 0 0 0 0 0
20 0 0 0 0 2.205 -14.0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 2.205 0 0 0 0 0 0 0 0
22 0 0 0 0 0 0 1.258 -14.0 -14.0 0 0 0 0 6.274
23 0 0 0 0 0 0 0 1.258 -14.0 0 0 0 0 6.274
24 0 0 0 0 0 0 0 0 1.258 0 0 0 0 6.274
25 0 0 0 0 0 0 0 0 0 6.914 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0 6.886 0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 2.59 -14.702 6.206
28 0 0 0 0 0 0 0 0 0 0 0 0 2.222 6.206
29 0 0 0 0 0 0 0 0 0 0 0 0 0 4.002

Spectra

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

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PPM Amplitude Peak Type
1.25235 0.466241 standard
1.26283 0.466693 standard
2.19678 0.948567 standard
2.20525 1.00069 standard
2.21458 0.11001 standard
2.2289 0.0911398 standard
2.23921 0.0870303 standard
2.57319 0.0832936 standard
2.58349 0.0843174 standard
2.59769 0.0741062 standard
2.60799 0.0731394 standard
3.97622 0.0116468 standard
3.98658 0.0506196 standard
3.99696 0.0985643 standard
4.00737 0.0980936 standard
4.01776 0.050775 standard
4.0282 0.0116235 standard
6.886 0.304329 standard
6.91407 0.30397 standard
1.1776 0.242595 standard
1.33318 0.271476 standard
1.88071 0.0190741 standard
2.20124 1.0 standard
2.40474 0.163814 standard
2.55315 0.088612 standard
2.77071 0.0145221 standard
2.91999 0.0169401 standard
3.62927 0.00957712 standard
3.7835 0.0328312 standard
3.93843 0.0535512 standard
4.09366 0.0475121 standard
4.24884 0.022134 standard
4.40421 0.00495813 standard
6.89994 0.255841 standard
1.20457 0.260637 standard
1.30868 0.279568 standard
2.00941 0.027702 standard
2.20108 1.0 standard
2.35822 0.0889332 standard
2.45225 0.0739082 standard
2.55363 0.0782201 standard
2.69712 0.0211372 standard
2.79844 0.023484 standard
3.74933 0.008643 standard
3.85284 0.0328834 standard
3.95651 0.0573501 standard
4.06027 0.052978 standard
4.16405 0.02546 standard
4.26773 0.00560713 standard
6.88835 0.225072 standard
6.91174 0.225184 standard
1.21795 0.277227 standard
1.29616 0.291301 standard
2.06924 0.0356161 standard
2.20105 1.0 standard
2.33044 0.0827467 standard
2.48069 0.0687539 standard
2.55728 0.0741207 standard
2.66432 0.026965 standard
2.74096 0.0292065 standard
3.81118 0.00849025 standard
3.88882 0.0338161 standard
3.96673 0.0605542 standard
4.04463 0.0569641 standard
4.12252 0.0279022 standard
4.20024 0.006146 standard
6.88684 0.216513 standard
6.91324 0.216478 standard
1.22239 0.286256 standard
1.29193 0.29839 standard
2.08833 0.0395532 standard
2.20104 1.0 standard
2.24855 0.124089 standard
2.32041 0.0815234 standard
2.49096 0.068442 standard
2.55916 0.0733709 standard
2.65417 0.0296305 standard
2.72243 0.0317272 standard
3.83191 0.00853313 standard
3.90102 0.0342141 standard
3.97031 0.0623851 standard
4.03957 0.0590521 standard
4.10884 0.0290815 standard
4.17807 0.00640825 standard
6.88655 0.216517 standard
6.91353 0.216238 standard
1.22595 0.295701 standard
1.28855 0.306545 standard
2.10327 0.0436263 standard
2.20103 1.0 standard
2.24806 0.117647 standard
2.31206 0.0808079 standard
2.49945 0.068568 standard
2.56095 0.0731869 standard
2.64637 0.0320921 standard
2.7079 0.0341112 standard
3.84867 0.00863712 standard
3.91086 0.0348979 standard
3.97322 0.0640072 standard
4.03559 0.061511 standard
4.09794 0.0306463 standard
4.16021 0.00669025 standard
6.88637 0.218164 standard
6.9137 0.218084 standard
1.24183 0.382124 standard
1.27317 0.382407 standard
2.16664 0.0834476 standard
2.19743 1.00002 standard
2.20456 0.965757 standard
2.2394 0.102858 standard
2.27071 0.0840678 standard
2.54146 0.0766213 standard
2.57238 0.0779306 standard
2.61495 0.0527901 standard
2.64586 0.052153 standard
3.92472 0.00973216 standard
3.9559 0.0411034 standard
3.98709 0.080475 standard
4.01829 0.0805377 standard
4.04947 0.041766 standard
4.08058 0.00940845 standard
6.88603 0.256384 standard
6.91405 0.256485 standard
1.2471 0.426412 standard
1.268 0.42652 standard
2.19693 0.956145 standard
2.20521 1.00001 standard
2.23459 0.0985793 standard
2.25536 0.0870898 standard
2.55693 0.0809955 standard
2.57754 0.0817545 standard
2.60592 0.0633151 standard
2.62657 0.0622646 standard
3.95038 0.0106461 standard
3.97116 0.0463434 standard
3.99196 0.0900303 standard
4.01276 0.0899802 standard
4.03355 0.0463789 standard
4.05434 0.0106461 standard
6.88601 0.281339 standard
6.91407 0.28101 standard
1.24975 0.452298 standard
1.26543 0.452172 standard
2.19677 1.0 standard
2.20526 0.9676 standard
2.23186 0.0963437 standard
2.24734 0.088524 standard
2.56496 0.0833515 standard
2.58042 0.0841775 standard
2.60175 0.0693592 standard
2.61721 0.0685094 standard
3.96325 0.0112767 standard
3.97885 0.049184 standard
3.99443 0.0955304 standard
4.01006 0.094978 standard
4.02565 0.049122 standard
4.04127 0.0112696 standard
6.88601 0.295874 standard
6.91407 0.296084 standard
1.25133 0.47932 standard
1.26384 0.478962 standard
2.19681 1.00031 standard
2.20527 0.999759 standard
2.21245 0.150457 standard
2.23009 0.0968859 standard
2.24248 0.0912062 standard
2.56992 0.0868436 standard
2.5823 0.0875335 standard
2.59927 0.0750002 standard
2.61166 0.0740155 standard
3.97097 0.0119373 standard
3.98351 0.0520191 standard
3.99597 0.101363 standard
4.00843 0.101173 standard
4.02089 0.0521023 standard
4.03335 0.0119589 standard
6.886 0.313325 standard
6.91407 0.312969 standard
1.25235 0.465556 standard
1.26283 0.46584 standard
2.19678 0.945749 standard
2.20525 1.0007 standard
2.21458 0.109876 standard
2.2289 0.0909868 standard
2.23921 0.0867863 standard
2.57319 0.0831736 standard
2.58349 0.0841514 standard
2.59769 0.0740172 standard
2.60799 0.0730644 standard
3.97622 0.0116308 standard
3.98658 0.0506526 standard
3.99696 0.0982199 standard
4.00737 0.098318 standard
4.01776 0.050542 standard
4.0282 0.0116027 standard
6.886 0.303918 standard
6.91407 0.30365 standard
1.25312 0.483074 standard
1.26206 0.482849 standard
2.19678 0.970592 standard
2.20532 1.00014 standard
2.21576 0.0998682 standard
2.22801 0.0921232 standard
2.23683 0.088793 standard
2.57557 0.0855806 standard
2.58439 0.0865145 standard
2.59659 0.0775143 standard
2.60541 0.0765355 standard
3.97988 0.0120572 standard
3.98876 0.0524555 standard
3.99772 0.102133 standard
4.0066 0.102133 standard
4.0155 0.0525629 standard
4.02444 0.0120409 standard
6.886 0.314499 standard
6.91407 0.314479 standard
1.25342 0.492118 standard
1.26176 0.491501 standard
2.19678 0.983985 standard
2.20531 1.00001 standard
2.21627 0.0976779 standard
2.22762 0.0930101 standard
2.23584 0.0898879 standard
2.57656 0.0869547 standard
2.58479 0.0878375 standard
2.5961 0.0793272 standard
2.60442 0.0783375 standard
3.98137 0.0122822 standard
3.98965 0.0534181 standard
3.998 0.10398 standard
4.0063 0.103842 standard
4.01461 0.0535268 standard
4.02296 0.0122618 standard
6.886 0.320547 standard
6.91407 0.320476 standard
1.25371 0.497344 standard
1.26154 0.497568 standard
2.19678 0.992205 standard
2.2053 1.0 standard
2.21668 0.0958045 standard
2.22732 0.09313 standard
2.23505 0.0901447 standard
2.57735 0.0873787 standard
2.58508 0.0884734 standard
2.5957 0.0801132 standard
2.60353 0.0793304 standard
3.98265 0.0124152 standard
3.99043 0.0540337 standard
3.99823 0.104681 standard
4.00604 0.105025 standard
4.01381 0.0541131 standard
4.02167 0.0123859 standard
6.886 0.324048 standard
6.91407 0.324149 standard
1.25411 0.502321 standard
1.26104 0.502263 standard
2.19677 0.996966 standard
2.2053 1.0 standard
2.2102 0.133595 standard
2.21729 0.0930046 standard
2.22673 0.092609 standard
2.23366 0.0899334 standard
2.57874 0.0876536 standard
2.58568 0.0886584 standard
2.59511 0.0814413 standard
2.60204 0.0806105 standard
3.98483 0.0125465 standard
3.99172 0.0545678 standard
3.99869 0.105756 standard
4.00561 0.105989 standard
4.01253 0.0546243 standard
4.01949 0.012516 standard
6.886 0.32687 standard
6.91407 0.327202 standard
1.25431 0.503663 standard
1.26092 0.503422 standard
2.19677 0.999153 standard
2.2053 1.0 standard
2.21097 0.118108 standard
2.21759 0.0919069 standard
2.22653 0.092347 standard
2.23307 0.0901894 standard
2.57934 0.0877666 standard
2.58588 0.0888574 standard
2.59481 0.0821923 standard
2.60135 0.0813836 standard
3.98572 0.0125834 standard
3.99227 0.0548342 standard
3.99884 0.106243 standard
4.00541 0.105881 standard
4.01201 0.0547713 standard
4.0185 0.0126096 standard
6.886 0.327934 standard
6.91407 0.328142 standard
1.25451 0.504755 standard
1.26075 0.504542 standard
2.19677 0.998331 standard
2.2053 1.0 standard
2.2116 0.110048 standard
2.21779 0.0911795 standard
2.22633 0.091921 standard
2.23247 0.0898164 standard
2.57993 0.0877857 standard
2.58608 0.0887495 standard
2.59461 0.0824293 standard
2.60075 0.0816416 standard
3.98652 0.0125741 standard
3.99277 0.054722 standard
3.99901 0.106199 standard
4.00524 0.106744 standard
4.01152 0.054659 standard
4.01771 0.0126035 standard
6.886 0.328715 standard
6.91407 0.328253 standard
1.2552 0.507384 standard
1.26005 0.507888 standard
2.19677 0.997863 standard
2.2053 1.0 standard
2.21403 0.0927392 standard
2.21889 0.0889527 standard
2.22544 0.0899592 standard
2.23019 0.0883541 standard
2.58221 0.0864915 standard
2.58707 0.0877643 standard
2.59352 0.0844733 standard
2.59837 0.0836495 standard
3.99008 0.012636 standard
3.99493 0.0553296 standard
3.99971 0.107185 standard
4.00451 0.106983 standard
4.00934 0.0549013 standard
4.01414 0.0126532 standard
6.886 0.329765 standard
6.91407 0.330275 standard
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