2-[(2-Chlorobenzyl)thio]-4,5-dihydro-1H-imidazol-3-ium hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03211 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H11ClN2S.ClH/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10;/h1-4H,5-7H2,(H,12,13);1H | |
| Note 1 | 23,24 very weak (saturated) | |
| Note 2 | figure |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[(2-Chlorobenzyl)thio]-4,5-dihydro-1H-imidazol-3-ium hydrochloride | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 5.333 | 6.81 | 6.55 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 5.794 | 1.5 | 6.55 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 5.326 | 0.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 6.192 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.522 | 13.16 | 5.6 | 5.6 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.542 | 5.6 | 5.6 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 3.327 | 12.85 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.353 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.049 | 13.48 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.049 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.499577 | standard |
| 7.35364 | 0.0220609 | standard |
| 7.35636 | 0.0253226 | standard |
| 7.367 | 0.0683941 | standard |
| 7.3696 | 0.0739271 | standard |
| 7.37974 | 0.080734 | standard |
| 7.38266 | 0.112985 | standard |
| 7.38557 | 0.0775786 | standard |
| 7.39568 | 0.0765831 | standard |
| 7.39848 | 0.0757237 | standard |
| 7.40901 | 0.0305172 | standard |
| 7.41184 | 0.0265176 | standard |
| 7.52214 | 0.168109 | standard |
| 7.52516 | 0.162691 | standard |
| 7.53493 | 0.142568 | standard |
| 7.53799 | 0.139588 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.501229 | standard |
| 7.19899 | 0.0283961 | standard |
| 7.45975 | 0.507682 | standard |
| 7.71386 | 0.0282661 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500461 | standard |
| 7.27055 | 0.04327 | standard |
| 7.35659 | 0.0783921 | standard |
| 7.43479 | 0.346342 | standard |
| 7.47864 | 0.353806 | standard |
| 7.55447 | 0.0783351 | standard |
| 7.64189 | 0.04203 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500554 | standard |
| 7.30404 | 0.0568922 | standard |
| 7.36072 | 0.09745 | standard |
| 7.42867 | 0.260287 | standard |
| 7.48489 | 0.274573 | standard |
| 7.51914 | 0.114724 | standard |
| 7.55009 | 0.0961102 | standard |
| 7.6082 | 0.054685 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500243 | standard |
| 7.31457 | 0.0630602 | standard |
| 7.36496 | 0.10376 | standard |
| 7.42494 | 0.221074 | standard |
| 7.45459 | 0.120205 | standard |
| 7.48896 | 0.238311 | standard |
| 7.51999 | 0.109863 | standard |
| 7.54615 | 0.103205 | standard |
| 7.5977 | 0.0603763 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.5002 | standard |
| 7.32274 | 0.0686622 | standard |
| 7.36833 | 0.108791 | standard |
| 7.42145 | 0.198282 | standard |
| 7.4657 | 0.103165 | standard |
| 7.49237 | 0.22135 | standard |
| 7.52076 | 0.107302 | standard |
| 7.54291 | 0.108084 | standard |
| 7.58962 | 0.0656511 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500049 | standard |
| 7.31434 | 0.00869512 | standard |
| 7.3256 | 0.014635 | standard |
| 7.35918 | 0.0872944 | standard |
| 7.37996 | 0.133248 | standard |
| 7.3991 | 0.138613 | standard |
| 7.40802 | 0.11435 | standard |
| 7.4348 | 0.030601 | standard |
| 7.44787 | 0.0153531 | standard |
| 7.47522 | 0.0153161 | standard |
| 7.49013 | 0.0322601 | standard |
| 7.50847 | 0.178288 | standard |
| 7.52158 | 0.113032 | standard |
| 7.52894 | 0.107899 | standard |
| 7.54229 | 0.0888373 | standard |
| 7.55671 | 0.0987933 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500057 | standard |
| 7.33454 | 0.0126221 | standard |
| 7.34124 | 0.0179249 | standard |
| 7.36131 | 0.0651281 | standard |
| 7.36906 | 0.096726 | standard |
| 7.38168 | 0.136665 | standard |
| 7.39343 | 0.119356 | standard |
| 7.40296 | 0.088516 | standard |
| 7.42224 | 0.0278536 | standard |
| 7.42959 | 0.0175536 | standard |
| 7.48611 | 0.00729112 | standard |
| 7.49975 | 0.0201483 | standard |
| 7.51499 | 0.169557 | standard |
| 7.52303 | 0.127485 | standard |
| 7.53852 | 0.104499 | standard |
| 7.54703 | 0.115718 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500012 | standard |
| 7.34427 | 0.0160569 | standard |
| 7.34888 | 0.0208372 | standard |
| 7.36444 | 0.0641439 | standard |
| 7.36878 | 0.0726609 | standard |
| 7.37664 | 0.0732419 | standard |
| 7.38227 | 0.121844 | standard |
| 7.38766 | 0.0913885 | standard |
| 7.39565 | 0.079278 | standard |
| 7.40056 | 0.07858 | standard |
| 7.41564 | 0.0282711 | standard |
| 7.42054 | 0.0210336 | standard |
| 7.50357 | 0.0120764 | standard |
| 7.51846 | 0.167069 | standard |
| 7.52408 | 0.145242 | standard |
| 7.53675 | 0.122043 | standard |
| 7.54238 | 0.126387 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500134 | standard |
| 7.34993 | 0.019398 | standard |
| 7.35333 | 0.0232914 | standard |
| 7.36599 | 0.0655599 | standard |
| 7.36924 | 0.0722921 | standard |
| 7.38029 | 0.118152 | standard |
| 7.38475 | 0.127207 | standard |
| 7.39571 | 0.0763685 | standard |
| 7.39922 | 0.0756917 | standard |
| 7.41168 | 0.0294633 | standard |
| 7.41527 | 0.0242911 | standard |
| 7.50517 | 0.00728112 | standard |
| 7.52065 | 0.166899 | standard |
| 7.52465 | 0.156136 | standard |
| 7.53572 | 0.135276 | standard |
| 7.53971 | 0.134039 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.499856 | standard |
| 7.35364 | 0.0220649 | standard |
| 7.35635 | 0.0253275 | standard |
| 7.367 | 0.0684071 | standard |
| 7.3696 | 0.0739411 | standard |
| 7.37974 | 0.08075 | standard |
| 7.38266 | 0.113008 | standard |
| 7.38557 | 0.0775946 | standard |
| 7.39568 | 0.0765979 | standard |
| 7.39848 | 0.0757387 | standard |
| 7.40901 | 0.0305232 | standard |
| 7.41184 | 0.0265226 | standard |
| 7.52214 | 0.168142 | standard |
| 7.52516 | 0.162722 | standard |
| 7.53493 | 0.142595 | standard |
| 7.53799 | 0.139614 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500004 | standard |
| 7.35618 | 0.0243771 | standard |
| 7.35839 | 0.0271546 | standard |
| 7.36766 | 0.0712615 | standard |
| 7.36978 | 0.0755081 | standard |
| 7.37865 | 0.0680829 | standard |
| 7.38133 | 0.0724756 | standard |
| 7.38407 | 0.0650084 | standard |
| 7.38688 | 0.0632519 | standard |
| 7.39563 | 0.0776374 | standard |
| 7.39791 | 0.0766143 | standard |
| 7.40706 | 0.0316279 | standard |
| 7.4094 | 0.0283352 | standard |
| 7.52323 | 0.168295 | standard |
| 7.52562 | 0.166372 | standard |
| 7.53433 | 0.148356 | standard |
| 7.53669 | 0.144876 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500004 | standard |
| 7.35727 | 0.0255466 | standard |
| 7.35924 | 0.028154 | standard |
| 7.36784 | 0.0723945 | standard |
| 7.36989 | 0.075591 | standard |
| 7.37824 | 0.0658192 | standard |
| 7.38054 | 0.0661476 | standard |
| 7.3849 | 0.0574786 | standard |
| 7.3874 | 0.0602531 | standard |
| 7.39563 | 0.0777616 | standard |
| 7.39771 | 0.0764851 | standard |
| 7.40631 | 0.0322856 | standard |
| 7.40841 | 0.0292513 | standard |
| 7.52363 | 0.167691 | standard |
| 7.52581 | 0.167178 | standard |
| 7.53408 | 0.149842 | standard |
| 7.53626 | 0.146447 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500003 | standard |
| 7.35803 | 0.0261061 | standard |
| 7.35995 | 0.0286045 | standard |
| 7.36803 | 0.0733536 | standard |
| 7.36996 | 0.0762621 | standard |
| 7.37783 | 0.0637965 | standard |
| 7.37992 | 0.0629348 | standard |
| 7.38564 | 0.0550251 | standard |
| 7.3878 | 0.0588131 | standard |
| 7.39563 | 0.0782443 | standard |
| 7.39752 | 0.0771417 | standard |
| 7.40568 | 0.0325433 | standard |
| 7.40763 | 0.0298786 | standard |
| 7.52402 | 0.167913 | standard |
| 7.52601 | 0.167753 | standard |
| 7.5338 | 0.151058 | standard |
| 7.53581 | 0.146952 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500002 | standard |
| 7.35951 | 0.0277507 | standard |
| 7.36114 | 0.0299132 | standard |
| 7.36841 | 0.0750168 | standard |
| 7.37005 | 0.0767896 | standard |
| 7.37713 | 0.0608486 | standard |
| 7.37893 | 0.0594601 | standard |
| 7.38674 | 0.0527147 | standard |
| 7.38854 | 0.0567037 | standard |
| 7.39562 | 0.0788159 | standard |
| 7.39732 | 0.0780012 | standard |
| 7.40452 | 0.0337655 | standard |
| 7.40615 | 0.0314466 | standard |
| 7.52466 | 0.168534 | standard |
| 7.52637 | 0.168803 | standard |
| 7.53343 | 0.154126 | standard |
| 7.53507 | 0.151471 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500002 | standard |
| 7.36009 | 0.0283744 | standard |
| 7.36164 | 0.0304316 | standard |
| 7.36852 | 0.0757268 | standard |
| 7.3701 | 0.077354 | standard |
| 7.37682 | 0.059397 | standard |
| 7.37854 | 0.057439 | standard |
| 7.38713 | 0.0517566 | standard |
| 7.38884 | 0.055574 | standard |
| 7.39562 | 0.0791724 | standard |
| 7.39721 | 0.078728 | standard |
| 7.40412 | 0.034044 | standard |
| 7.40567 | 0.0318923 | standard |
| 7.52485 | 0.168018 | standard |
| 7.52647 | 0.168457 | standard |
| 7.53323 | 0.153848 | standard |
| 7.53478 | 0.151834 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500002 | standard |
| 7.36069 | 0.0291887 | standard |
| 7.36209 | 0.0311446 | standard |
| 7.36864 | 0.0769073 | standard |
| 7.3701 | 0.0778887 | standard |
| 7.37663 | 0.0591032 | standard |
| 7.37813 | 0.0573466 | standard |
| 7.38764 | 0.0519477 | standard |
| 7.38913 | 0.0554111 | standard |
| 7.39561 | 0.0798868 | standard |
| 7.39712 | 0.0789809 | standard |
| 7.40363 | 0.0343826 | standard |
| 7.40508 | 0.032352 | standard |
| 7.52515 | 0.169168 | standard |
| 7.52662 | 0.170596 | standard |
| 7.53306 | 0.153037 | standard |
| 7.5346 | 0.150761 | standard |
| 3.92559 | 1.0 | standard |
| 4.54709 | 0.500001 | standard |
| 7.36291 | 0.0314358 | standard |
| 7.36404 | 0.0329363 | standard |
| 7.36912 | 0.0793046 | standard |
| 7.37018 | 0.079886 | standard |
| 7.37529 | 0.0552654 | standard |
| 7.37636 | 0.0538567 | standard |
| 7.38939 | 0.0494287 | standard |
| 7.39054 | 0.051525 | standard |
| 7.39563 | 0.0811221 | standard |
| 7.39671 | 0.0805742 | standard |
| 7.40182 | 0.0356277 | standard |
| 7.40294 | 0.0341742 | standard |
| 7.52617 | 0.16983 | standard |
| 7.52723 | 0.171133 | standard |
| 7.53233 | 0.156707 | standard |
| 7.53343 | 0.154579 | standard |