1-(Piperidinomethyl)-1H-benzo[d]imidazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02486 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2 | |
| Note 1 | 19,20?25,26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(Piperidinomethyl)-1H-benzo[d]imidazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 1.657 | -14.0 | 0 | 0 | 5.936 | 5.936 | 5.936 | 5.936 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 1.657 | 0 | 0 | 5.936 | 5.936 | 5.936 | 5.936 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.719 | 7.0 | 0 | 0 | 0 | 0 | 7.593 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.719 | 0 | 0 | 0 | 0 | 1.5 | 7.593 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 1.77 | -14.0 | 0 | 0 | 0 | 0 | 5.936 | 5.936 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 1.77 | 0 | 0 | 0 | 0 | 5.936 | 5.936 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 1.77 | -14.0 | 0 | 0 | 0 | 0 | 5.936 | 5.936 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.77 | 0 | 0 | 0 | 0 | 5.936 | 5.936 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.378 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.378 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.153 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.153 | 0 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.153 | -14.0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.153 | 0 | 0 | 0 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.261 | 0 | 0 |
| 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.756 | -14.0 |
| 33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.756 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.64625 | 0.190261 | standard |
| 1.65583 | 0.308033 | standard |
| 1.66544 | 0.252234 | standard |
| 1.67459 | 0.0998345 | standard |
| 1.75146 | 0.177707 | standard |
| 1.76079 | 0.480081 | standard |
| 1.77044 | 0.630114 | standard |
| 1.78009 | 0.416612 | standard |
| 1.78924 | 0.139227 | standard |
| 3.14308 | 0.460912 | standard |
| 3.15268 | 0.816682 | standard |
| 3.16228 | 0.459763 | standard |
| 4.75568 | 1.0 | standard |
| 7.37097 | 0.302708 | standard |
| 7.37677 | 0.345945 | standard |
| 7.3799 | 0.349955 | standard |
| 7.38568 | 0.32327 | standard |
| 7.71185 | 0.323028 | standard |
| 7.7176 | 0.346943 | standard |
| 7.72089 | 0.342793 | standard |
| 7.72667 | 0.302437 | standard |
| 8.26073 | 0.500053 | standard |
| 1.72197 | 1.0 | standard |
| 3.03921 | 0.391792 | standard |
| 3.15552 | 0.650665 | standard |
| 4.75568 | 0.849232 | standard |
| 7.24342 | 0.145573 | standard |
| 7.46593 | 0.444631 | standard |
| 7.54882 | 0.306716 | standard |
| 7.63169 | 0.445329 | standard |
| 7.85431 | 0.148477 | standard |
| 8.2607 | 0.42944 | standard |
| 1.71537 | 1.0 | standard |
| 3.07264 | 0.43385 | standard |
| 3.15473 | 0.730713 | standard |
| 4.75568 | 0.962117 | standard |
| 7.29344 | 0.202414 | standard |
| 7.38347 | 0.323549 | standard |
| 7.44132 | 0.417264 | standard |
| 7.65622 | 0.41764 | standard |
| 7.71406 | 0.32403 | standard |
| 7.80409 | 0.203521 | standard |
| 8.26072 | 0.483456 | standard |
| 1.70291 | 0.945777 | standard |
| 1.83191 | 0.342246 | standard |
| 3.09075 | 0.451005 | standard |
| 3.1542 | 0.756034 | standard |
| 4.75568 | 1.0 | standard |
| 7.31675 | 0.234193 | standard |
| 7.36274 | 0.323726 | standard |
| 7.38401 | 0.346985 | standard |
| 7.42762 | 0.400805 | standard |
| 7.66997 | 0.40089 | standard |
| 7.71351 | 0.347399 | standard |
| 7.73479 | 0.324075 | standard |
| 7.7809 | 0.234547 | standard |
| 8.26072 | 0.501397 | standard |
| 1.70345 | 0.900871 | standard |
| 1.82715 | 0.338554 | standard |
| 3.09694 | 0.451964 | standard |
| 3.15398 | 0.756127 | standard |
| 4.75568 | 1.0 | standard |
| 7.32414 | 0.242271 | standard |
| 7.36473 | 0.326594 | standard |
| 7.38408 | 0.349503 | standard |
| 7.42274 | 0.390503 | standard |
| 7.67479 | 0.390592 | standard |
| 7.71352 | 0.349275 | standard |
| 7.73295 | 0.326711 | standard |
| 7.77338 | 0.242853 | standard |
| 8.26073 | 0.501103 | standard |
| 1.70524 | 0.836075 | standard |
| 1.76643 | 0.614895 | standard |
| 1.82209 | 0.334922 | standard |
| 3.10191 | 0.451761 | standard |
| 3.15384 | 0.756053 | standard |
| 4.75568 | 1.0 | standard |
| 7.32999 | 0.249282 | standard |
| 7.36629 | 0.328727 | standard |
| 7.38401 | 0.350983 | standard |
| 7.41877 | 0.38221 | standard |
| 7.67877 | 0.382253 | standard |
| 7.71358 | 0.35068 | standard |
| 7.73139 | 0.328772 | standard |
| 7.76754 | 0.249792 | standard |
| 8.26073 | 0.500903 | standard |
| 1.65392 | 0.259818 | standard |
| 1.68042 | 0.308843 | standard |
| 1.71881 | 0.303013 | standard |
| 1.74469 | 0.5126 | standard |
| 1.77152 | 0.567253 | standard |
| 1.79906 | 0.349872 | standard |
| 3.12531 | 0.453444 | standard |
| 3.1531 | 0.782495 | standard |
| 3.17947 | 0.444724 | standard |
| 4.75568 | 1.0 | standard |
| 7.35518 | 0.280699 | standard |
| 7.3729 | 0.338042 | standard |
| 7.38229 | 0.352102 | standard |
| 7.39963 | 0.347049 | standard |
| 7.69795 | 0.34689 | standard |
| 7.7153 | 0.351996 | standard |
| 7.7247 | 0.338387 | standard |
| 7.74235 | 0.280994 | standard |
| 8.26073 | 0.500223 | standard |
| 1.636 | 0.158658 | standard |
| 1.65416 | 0.28022 | standard |
| 1.67276 | 0.268716 | standard |
| 1.68839 | 0.140255 | standard |
| 1.73477 | 0.212739 | standard |
| 1.75247 | 0.491882 | standard |
| 1.77121 | 0.593001 | standard |
| 1.79011 | 0.374607 | standard |
| 3.13395 | 0.456852 | standard |
| 3.15283 | 0.8007 | standard |
| 3.17145 | 0.453553 | standard |
| 4.75568 | 1.0 | standard |
| 7.36319 | 0.29146 | standard |
| 7.37488 | 0.341262 | standard |
| 7.38121 | 0.350694 | standard |
| 7.39277 | 0.333241 | standard |
| 7.70482 | 0.333134 | standard |
| 7.71639 | 0.351211 | standard |
| 7.72262 | 0.341918 | standard |
| 7.7344 | 0.291366 | standard |
| 8.26073 | 0.500099 | standard |
| 1.64091 | 0.172642 | standard |
| 1.65503 | 0.294185 | standard |
| 1.66921 | 0.259976 | standard |
| 1.6821 | 0.115808 | standard |
| 1.74277 | 0.192481 | standard |
| 1.75652 | 0.486305 | standard |
| 1.77083 | 0.612838 | standard |
| 1.78517 | 0.39439 | standard |
| 3.13845 | 0.459364 | standard |
| 3.15274 | 0.809574 | standard |
| 3.16694 | 0.458079 | standard |
| 4.75568 | 1.0 | standard |
| 7.36705 | 0.296705 | standard |
| 7.37582 | 0.342481 | standard |
| 7.38058 | 0.349511 | standard |
| 7.38927 | 0.327717 | standard |
| 7.70831 | 0.328063 | standard |
| 7.71701 | 0.350704 | standard |
| 7.7217 | 0.343544 | standard |
| 7.73049 | 0.29678 | standard |
| 8.26073 | 0.500055 | standard |
| 1.6441 | 0.182996 | standard |
| 1.65553 | 0.302599 | standard |
| 1.66699 | 0.25555 | standard |
| 1.67772 | 0.105238 | standard |
| 1.74793 | 0.183111 | standard |
| 1.75905 | 0.482713 | standard |
| 1.77059 | 0.624189 | standard |
| 1.78214 | 0.407935 | standard |
| 1.79296 | 0.136595 | standard |
| 3.14125 | 0.460762 | standard |
| 3.1527 | 0.815079 | standard |
| 3.16416 | 0.459074 | standard |
| 4.75568 | 1.0 | standard |
| 7.36942 | 0.300456 | standard |
| 7.37639 | 0.344184 | standard |
| 7.38021 | 0.349034 | standard |
| 7.38714 | 0.325194 | standard |
| 7.71045 | 0.324947 | standard |
| 7.71737 | 0.349051 | standard |
| 7.72119 | 0.343909 | standard |
| 7.72822 | 0.299919 | standard |
| 8.26073 | 0.500076 | standard |
| 1.64625 | 0.190091 | standard |
| 1.65583 | 0.307735 | standard |
| 1.66544 | 0.252178 | standard |
| 1.67459 | 0.0997815 | standard |
| 1.75146 | 0.177784 | standard |
| 1.76079 | 0.480061 | standard |
| 1.77044 | 0.629885 | standard |
| 1.78009 | 0.416326 | standard |
| 1.78923 | 0.138911 | standard |
| 3.14308 | 0.461073 | standard |
| 3.15268 | 0.817533 | standard |
| 3.16228 | 0.460064 | standard |
| 4.75568 | 1.0 | standard |
| 7.37097 | 0.302709 | standard |
| 7.37677 | 0.345948 | standard |
| 7.3799 | 0.349959 | standard |
| 7.38568 | 0.323272 | standard |
| 7.71185 | 0.32303 | standard |
| 7.7176 | 0.346946 | standard |
| 7.72089 | 0.342797 | standard |
| 7.72667 | 0.302439 | standard |
| 8.26073 | 0.500053 | standard |
| 1.64777 | 0.195752 | standard |
| 1.65603 | 0.311124 | standard |
| 1.6643 | 0.249386 | standard |
| 1.67219 | 0.0959284 | standard |
| 1.75404 | 0.17415 | standard |
| 1.76206 | 0.477968 | standard |
| 1.77036 | 0.634258 | standard |
| 1.77865 | 0.422591 | standard |
| 1.78654 | 0.141566 | standard |
| 3.14445 | 0.461638 | standard |
| 3.15267 | 0.818645 | standard |
| 3.16091 | 0.460945 | standard |
| 4.75568 | 1.0 | standard |
| 7.37203 | 0.306157 | standard |
| 7.377 | 0.345381 | standard |
| 7.37975 | 0.347124 | standard |
| 7.38471 | 0.318979 | standard |
| 7.71292 | 0.319136 | standard |
| 7.7179 | 0.348923 | standard |
| 7.72057 | 0.347343 | standard |
| 7.72556 | 0.306505 | standard |
| 8.26073 | 0.500075 | standard |
| 1.6484 | 0.197667 | standard |
| 1.6561 | 0.312354 | standard |
| 1.66381 | 0.248982 | standard |
| 1.67123 | 0.0945354 | standard |
| 1.75508 | 0.17289 | standard |
| 1.76256 | 0.476375 | standard |
| 1.77032 | 0.63583 | standard |
| 1.77806 | 0.425456 | standard |
| 1.78541 | 0.142398 | standard |
| 3.14498 | 0.461435 | standard |
| 3.15267 | 0.819244 | standard |
| 3.16035 | 0.461587 | standard |
| 4.75568 | 1.0 | standard |
| 7.37241 | 0.306065 | standard |
| 7.37708 | 0.344415 | standard |
| 7.37967 | 0.346491 | standard |
| 7.38428 | 0.318948 | standard |
| 7.7133 | 0.318135 | standard |
| 7.71798 | 0.347933 | standard |
| 7.7205 | 0.346916 | standard |
| 7.72512 | 0.307116 | standard |
| 8.26073 | 0.500065 | standard |
| 1.6424 | 0.0657303 | standard |
| 1.64892 | 0.199772 | standard |
| 1.65616 | 0.312767 | standard |
| 1.66342 | 0.246973 | standard |
| 1.67038 | 0.0935718 | standard |
| 1.75599 | 0.171561 | standard |
| 1.76301 | 0.475615 | standard |
| 1.77029 | 0.6361 | standard |
| 1.77755 | 0.426988 | standard |
| 1.78445 | 0.143213 | standard |
| 3.14546 | 0.462248 | standard |
| 3.15267 | 0.82039 | standard |
| 3.15987 | 0.462103 | standard |
| 4.75568 | 1.0 | standard |
| 7.3728 | 0.308373 | standard |
| 7.37716 | 0.344904 | standard |
| 7.37958 | 0.34615 | standard |
| 7.38394 | 0.316174 | standard |
| 7.71364 | 0.316395 | standard |
| 7.718 | 0.346482 | standard |
| 7.72043 | 0.345712 | standard |
| 7.72473 | 0.309298 | standard |
| 8.26073 | 0.500081 | standard |
| 1.64379 | 0.0668358 | standard |
| 1.64981 | 0.204666 | standard |
| 1.65625 | 0.315017 | standard |
| 1.6627 | 0.245571 | standard |
| 1.66891 | 0.0917601 | standard |
| 1.7575 | 0.168804 | standard |
| 1.76378 | 0.472161 | standard |
| 1.77025 | 0.637661 | standard |
| 1.77671 | 0.430973 | standard |
| 1.78288 | 0.144669 | standard |
| 3.14626 | 0.462359 | standard |
| 3.15266 | 0.820797 | standard |
| 3.15908 | 0.461997 | standard |
| 4.75568 | 1.0 | standard |
| 7.37342 | 0.308529 | standard |
| 7.37734 | 0.34588 | standard |
| 7.37945 | 0.347713 | standard |
| 7.38331 | 0.316429 | standard |
| 7.71428 | 0.316277 | standard |
| 7.71813 | 0.347758 | standard |
| 7.72025 | 0.346876 | standard |
| 7.72411 | 0.309568 | standard |
| 8.26073 | 0.500064 | standard |
| 1.64445 | 0.0674229 | standard |
| 1.65017 | 0.206189 | standard |
| 1.65628 | 0.315329 | standard |
| 1.66241 | 0.243481 | standard |
| 1.66833 | 0.0904581 | standard |
| 1.75815 | 0.167872 | standard |
| 1.7641 | 0.471193 | standard |
| 1.77023 | 0.637058 | standard |
| 1.77636 | 0.432616 | standard |
| 1.78222 | 0.145071 | standard |
| 3.14659 | 0.461815 | standard |
| 3.15266 | 0.82121 | standard |
| 3.15875 | 0.461668 | standard |
| 4.75568 | 1.0 | standard |
| 7.37372 | 0.311517 | standard |
| 7.37737 | 0.347388 | standard |
| 7.37935 | 0.346347 | standard |
| 7.38307 | 0.313024 | standard |
| 7.71452 | 0.314159 | standard |
| 7.71817 | 0.344738 | standard |
| 7.72022 | 0.345024 | standard |
| 7.72387 | 0.311051 | standard |
| 8.26073 | 0.500042 | standard |
| 1.64514 | 0.0681582 | standard |
| 1.65049 | 0.208044 | standard |
| 1.65631 | 0.316869 | standard |
| 1.66215 | 0.241691 | standard |
| 1.66772 | 0.0903991 | standard |
| 1.75877 | 0.167841 | standard |
| 1.76438 | 0.469239 | standard |
| 1.77022 | 0.638201 | standard |
| 1.77605 | 0.434706 | standard |
| 1.78161 | 0.145874 | standard |
| 3.1469 | 0.462979 | standard |
| 3.15265 | 0.821887 | standard |
| 3.15843 | 0.462543 | standard |
| 4.75568 | 1.0 | standard |
| 7.37396 | 0.310531 | standard |
| 7.37746 | 0.346607 | standard |
| 7.37937 | 0.347442 | standard |
| 7.38282 | 0.314939 | standard |
| 7.71476 | 0.313371 | standard |
| 7.71827 | 0.34684 | standard |
| 7.72017 | 0.347196 | standard |
| 7.72362 | 0.312098 | standard |
| 8.26073 | 0.500035 | standard |
| 1.6477 | 0.0717922 | standard |
| 1.65194 | 0.216334 | standard |
| 1.65642 | 0.318622 | standard |
| 1.66091 | 0.236856 | standard |
| 1.66523 | 0.08668 | standard |
| 1.76135 | 0.163722 | standard |
| 1.76568 | 0.464178 | standard |
| 1.77017 | 0.640388 | standard |
| 1.77465 | 0.443473 | standard |
| 1.77895 | 0.148983 | standard |
| 3.14819 | 0.461785 | standard |
| 3.15264 | 0.821652 | standard |
| 3.15708 | 0.461925 | standard |
| 4.75568 | 1.0 | standard |
| 7.37498 | 0.312387 | standard |
| 7.37767 | 0.347124 | standard |
| 7.3791 | 0.346823 | standard |
| 7.38186 | 0.311063 | standard |
| 7.71578 | 0.31385 | standard |
| 7.71841 | 0.34607 | standard |
| 7.71993 | 0.346063 | standard |
| 7.72255 | 0.313793 | standard |
| 8.26073 | 0.500008 | standard |