N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04776 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3 | |
| Note 1 | 22?23 | |
| Note 2 | 21?20 | |
| Note 3 | 14,15,16?17,18,19 | |
| Note 4 | 24,25? (overlap with buffer?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 2.777 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 2.777 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 2.777 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 3.853 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.853 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.853 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.393 | 8.517 | 8.517 | 1.564 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.446 | 1.505 | 8.517 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.617 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.747 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.694 | -14.0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.694 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.77691 | 0.999586 | standard |
| 3.69429 | 0.666856 | standard |
| 3.85328 | 1.0 | standard |
| 7.37626 | 0.0402361 | standard |
| 7.37856 | 0.042068 | standard |
| 7.39031 | 0.104177 | standard |
| 7.39263 | 0.105518 | standard |
| 7.40425 | 0.076317 | standard |
| 7.40669 | 0.0739847 | standard |
| 7.43171 | 0.0671746 | standard |
| 7.434 | 0.0708183 | standard |
| 7.44581 | 0.108347 | standard |
| 7.44799 | 0.108292 | standard |
| 7.45992 | 0.0479977 | standard |
| 7.46206 | 0.0457371 | standard |
| 7.60937 | 0.115225 | standard |
| 7.61166 | 0.114958 | standard |
| 7.62335 | 0.104961 | standard |
| 7.62557 | 0.103474 | standard |
| 7.7395 | 0.113801 | standard |
| 7.74179 | 0.114129 | standard |
| 7.75346 | 0.103913 | standard |
| 7.75583 | 0.103395 | standard |
| 2.77691 | 0.984257 | standard |
| 3.69443 | 0.68005 | standard |
| 3.85322 | 1.0 | standard |
| 7.15187 | 0.0124661 | standard |
| 7.24749 | 0.0600821 | standard |
| 7.39285 | 0.146069 | standard |
| 7.51116 | 0.392818 | standard |
| 7.65321 | 0.222331 | standard |
| 7.80551 | 0.0926601 | standard |
| 7.89686 | 0.0361251 | standard |
| 2.77691 | 0.993504 | standard |
| 3.69432 | 0.672637 | standard |
| 3.85327 | 1.0 | standard |
| 7.22835 | 0.0139501 | standard |
| 7.31507 | 0.085746 | standard |
| 7.4019 | 0.167242 | standard |
| 7.49047 | 0.255936 | standard |
| 7.55824 | 0.227232 | standard |
| 7.63504 | 0.120745 | standard |
| 7.68072 | 0.161315 | standard |
| 7.725 | 0.110249 | standard |
| 7.76742 | 0.0860662 | standard |
| 7.84737 | 0.0517902 | standard |
| 2.77691 | 0.996617 | standard |
| 3.6943 | 0.671041 | standard |
| 3.85328 | 1.0 | standard |
| 7.27109 | 0.0158082 | standard |
| 7.34691 | 0.097794 | standard |
| 7.37296 | 0.0857686 | standard |
| 7.40857 | 0.184072 | standard |
| 7.46165 | 0.189304 | standard |
| 7.47968 | 0.194869 | standard |
| 7.56725 | 0.165553 | standard |
| 7.62928 | 0.100735 | standard |
| 7.69456 | 0.178136 | standard |
| 7.7243 | 0.0850221 | standard |
| 7.75086 | 0.0739165 | standard |
| 7.7825 | 0.0573651 | standard |
| 7.81973 | 0.0620411 | standard |
| 2.77691 | 0.996563 | standard |
| 3.69429 | 0.670205 | standard |
| 3.85328 | 1.0 | standard |
| 7.25999 | 0.00915912 | standard |
| 7.28548 | 0.0160891 | standard |
| 7.35945 | 0.100818 | standard |
| 7.37512 | 0.0917241 | standard |
| 7.41071 | 0.188808 | standard |
| 7.45549 | 0.183324 | standard |
| 7.47524 | 0.170121 | standard |
| 7.53453 | 0.0694415 | standard |
| 7.57161 | 0.155201 | standard |
| 7.60753 | 0.0753994 | standard |
| 7.62569 | 0.0898434 | standard |
| 7.65074 | 0.068377 | standard |
| 7.69875 | 0.146328 | standard |
| 7.72578 | 0.0835632 | standard |
| 7.74659 | 0.0710295 | standard |
| 7.76402 | 0.065244 | standard |
| 7.77962 | 0.0581913 | standard |
| 7.81077 | 0.0660292 | standard |
| 2.77691 | 0.996914 | standard |
| 3.69429 | 0.668677 | standard |
| 3.85328 | 1.0 | standard |
| 7.27447 | 0.0101851 | standard |
| 7.29683 | 0.017664 | standard |
| 7.36942 | 0.107521 | standard |
| 7.41227 | 0.191425 | standard |
| 7.45073 | 0.186879 | standard |
| 7.47168 | 0.15543 | standard |
| 7.52895 | 0.0593131 | standard |
| 7.57538 | 0.1432 | standard |
| 7.60567 | 0.0750503 | standard |
| 7.62063 | 0.0777182 | standard |
| 7.62787 | 0.0768042 | standard |
| 7.64763 | 0.0615701 | standard |
| 7.6767 | 0.0790711 | standard |
| 7.70354 | 0.132607 | standard |
| 7.72669 | 0.0819161 | standard |
| 7.74332 | 0.0697695 | standard |
| 7.76429 | 0.061338 | standard |
| 7.77709 | 0.058989 | standard |
| 7.80375 | 0.0691253 | standard |
| 2.77691 | 0.99908 | standard |
| 3.69429 | 0.667291 | standard |
| 3.85328 | 1.0 | standard |
| 7.33819 | 0.019807 | standard |
| 7.34717 | 0.0258567 | standard |
| 7.38034 | 0.0810781 | standard |
| 7.38878 | 0.091225 | standard |
| 7.40639 | 0.0948219 | standard |
| 7.41759 | 0.163983 | standard |
| 7.42847 | 0.123101 | standard |
| 7.44614 | 0.102853 | standard |
| 7.45581 | 0.105833 | standard |
| 7.48798 | 0.0385704 | standard |
| 7.49778 | 0.027425 | standard |
| 7.53572 | 0.00516413 | standard |
| 7.56257 | 0.00976504 | standard |
| 7.59447 | 0.119415 | standard |
| 7.60613 | 0.0961194 | standard |
| 7.63238 | 0.07635 | standard |
| 7.64413 | 0.080595 | standard |
| 7.67607 | 0.00788525 | standard |
| 7.69145 | 0.00966737 | standard |
| 7.72412 | 0.113962 | standard |
| 7.73478 | 0.0951536 | standard |
| 7.76279 | 0.0807116 | standard |
| 7.77393 | 0.0852464 | standard |
| 7.80511 | 0.00529612 | standard |
| 2.77691 | 0.99824 | standard |
| 3.69429 | 0.666715 | standard |
| 3.85328 | 1.0 | standard |
| 7.35786 | 0.0276788 | standard |
| 7.36326 | 0.0315034 | standard |
| 7.38602 | 0.0883615 | standard |
| 7.39105 | 0.0958747 | standard |
| 7.41239 | 0.109402 | standard |
| 7.41856 | 0.152045 | standard |
| 7.42458 | 0.104849 | standard |
| 7.44603 | 0.101001 | standard |
| 7.4514 | 0.100916 | standard |
| 7.474 | 0.0412586 | standard |
| 7.47951 | 0.0352363 | standard |
| 7.56746 | 0.00364938 | standard |
| 7.60171 | 0.117143 | standard |
| 7.60786 | 0.109163 | standard |
| 7.62847 | 0.0923572 | standard |
| 7.63458 | 0.0907312 | standard |
| 7.6973 | 0.00357625 | standard |
| 7.73167 | 0.111692 | standard |
| 7.73763 | 0.107134 | standard |
| 7.75866 | 0.0945967 | standard |
| 7.76466 | 0.0938608 | standard |
| 2.77691 | 0.999717 | standard |
| 3.69429 | 0.667486 | standard |
| 3.85328 | 1.0 | standard |
| 7.36726 | 0.0333642 | standard |
| 7.37099 | 0.0361652 | standard |
| 7.38834 | 0.0961973 | standard |
| 7.39195 | 0.10034 | standard |
| 7.40877 | 0.0874086 | standard |
| 7.41292 | 0.0855319 | standard |
| 7.42487 | 0.0727979 | standard |
| 7.42914 | 0.0796354 | standard |
| 7.44586 | 0.10399 | standard |
| 7.4496 | 0.104107 | standard |
| 7.46698 | 0.0441933 | standard |
| 7.47056 | 0.0402591 | standard |
| 7.60548 | 0.116978 | standard |
| 7.60946 | 0.113384 | standard |
| 7.626 | 0.0989406 | standard |
| 7.62999 | 0.0966492 | standard |
| 7.73552 | 0.112469 | standard |
| 7.73951 | 0.111509 | standard |
| 7.75625 | 0.0995765 | standard |
| 7.76017 | 0.098831 | standard |
| 2.77691 | 1.0 | standard |
| 3.69429 | 0.667466 | standard |
| 3.85328 | 0.999251 | standard |
| 7.37275 | 0.0374015 | standard |
| 7.37556 | 0.039593 | standard |
| 7.38954 | 0.10173 | standard |
| 7.39236 | 0.103558 | standard |
| 7.40615 | 0.0801863 | standard |
| 7.40925 | 0.0773044 | standard |
| 7.42897 | 0.0690012 | standard |
| 7.43192 | 0.0745202 | standard |
| 7.44581 | 0.106158 | standard |
| 7.44861 | 0.106755 | standard |
| 7.46269 | 0.0459717 | standard |
| 7.4655 | 0.0429999 | standard |
| 7.60786 | 0.117676 | standard |
| 7.61066 | 0.115587 | standard |
| 7.62445 | 0.102467 | standard |
| 7.62733 | 0.100511 | standard |
| 7.73788 | 0.113008 | standard |
| 7.74083 | 0.112878 | standard |
| 7.75463 | 0.101716 | standard |
| 7.75758 | 0.101397 | standard |
| 2.77691 | 0.999487 | standard |
| 3.69429 | 0.667019 | standard |
| 3.85328 | 1.0 | standard |
| 7.37626 | 0.0402371 | standard |
| 7.37856 | 0.042069 | standard |
| 7.39031 | 0.10418 | standard |
| 7.39263 | 0.105521 | standard |
| 7.40425 | 0.076319 | standard |
| 7.40669 | 0.0739869 | standard |
| 7.43171 | 0.0671776 | standard |
| 7.434 | 0.0708213 | standard |
| 7.44581 | 0.108351 | standard |
| 7.44799 | 0.108295 | standard |
| 7.45992 | 0.0479988 | standard |
| 7.46206 | 0.0457391 | standard |
| 7.60937 | 0.115229 | standard |
| 7.61166 | 0.114961 | standard |
| 7.62335 | 0.104964 | standard |
| 7.62557 | 0.103478 | standard |
| 7.7395 | 0.113804 | standard |
| 7.74179 | 0.114131 | standard |
| 7.75346 | 0.103916 | standard |
| 7.75583 | 0.103398 | standard |
| 2.77691 | 1.0 | standard |
| 3.69429 | 0.666462 | standard |
| 3.85328 | 0.999795 | standard |
| 7.3787 | 0.0420649 | standard |
| 7.38067 | 0.0436619 | standard |
| 7.39082 | 0.106492 | standard |
| 7.39268 | 0.107453 | standard |
| 7.40285 | 0.0735751 | standard |
| 7.40482 | 0.0717061 | standard |
| 7.43377 | 0.0671743 | standard |
| 7.43559 | 0.0694207 | standard |
| 7.44577 | 0.109411 | standard |
| 7.44763 | 0.108698 | standard |
| 7.45791 | 0.048985 | standard |
| 7.45973 | 0.0470958 | standard |
| 7.6105 | 0.116413 | standard |
| 7.61232 | 0.117529 | standard |
| 7.62248 | 0.106265 | standard |
| 7.6243 | 0.10496 | standard |
| 7.74061 | 0.112822 | standard |
| 7.74257 | 0.113279 | standard |
| 7.75266 | 0.105703 | standard |
| 7.75455 | 0.105221 | standard |
| 2.77691 | 1.0 | standard |
| 3.69429 | 0.667772 | standard |
| 3.85328 | 0.999849 | standard |
| 7.37968 | 0.04318 | standard |
| 7.38146 | 0.0446506 | standard |
| 7.39101 | 0.107708 | standard |
| 7.39269 | 0.108596 | standard |
| 7.40226 | 0.0727508 | standard |
| 7.40403 | 0.0710588 | standard |
| 7.43456 | 0.0670041 | standard |
| 7.43618 | 0.0689927 | standard |
| 7.44575 | 0.10913 | standard |
| 7.44752 | 0.108738 | standard |
| 7.45712 | 0.049818 | standard |
| 7.45874 | 0.0481117 | standard |
| 7.611 | 0.117043 | standard |
| 7.61262 | 0.118071 | standard |
| 7.62218 | 0.107437 | standard |
| 7.62381 | 0.10625 | standard |
| 7.7411 | 0.11336 | standard |
| 7.74287 | 0.113848 | standard |
| 7.7523 | 0.106066 | standard |
| 7.75407 | 0.105445 | standard |
| 2.77691 | 1.0 | standard |
| 3.69429 | 0.666146 | standard |
| 3.85328 | 0.998304 | standard |
| 7.38058 | 0.0443606 | standard |
| 7.38215 | 0.0456899 | standard |
| 7.39111 | 0.106434 | standard |
| 7.39282 | 0.106965 | standard |
| 7.40164 | 0.0711773 | standard |
| 7.40336 | 0.069536 | standard |
| 7.43523 | 0.0658534 | standard |
| 7.4368 | 0.0677158 | standard |
| 7.44582 | 0.110318 | standard |
| 7.44739 | 0.109997 | standard |
| 7.4564 | 0.049903 | standard |
| 7.45798 | 0.0482739 | standard |
| 7.61138 | 0.116999 | standard |
| 7.61287 | 0.117812 | standard |
| 7.62187 | 0.106935 | standard |
| 7.62344 | 0.105783 | standard |
| 7.74149 | 0.11325 | standard |
| 7.74313 | 0.113624 | standard |
| 7.75204 | 0.106312 | standard |
| 7.75368 | 0.105816 | standard |
| 2.77691 | 0.999645 | standard |
| 3.69429 | 0.66656 | standard |
| 3.85328 | 1.0 | standard |
| 7.38194 | 0.045403 | standard |
| 7.38337 | 0.0466392 | standard |
| 7.3914 | 0.108422 | standard |
| 7.39282 | 0.108817 | standard |
| 7.40075 | 0.070266 | standard |
| 7.40217 | 0.0688697 | standard |
| 7.43639 | 0.0645021 | standard |
| 7.43782 | 0.0661579 | standard |
| 7.44584 | 0.11081 | standard |
| 7.44721 | 0.11072 | standard |
| 7.45519 | 0.050447 | standard |
| 7.45662 | 0.0489501 | standard |
| 7.61194 | 0.114761 | standard |
| 7.61336 | 0.115726 | standard |
| 7.62134 | 0.106929 | standard |
| 7.62277 | 0.105851 | standard |
| 7.74217 | 0.113408 | standard |
| 7.74359 | 0.113944 | standard |
| 7.75158 | 0.107385 | standard |
| 7.75301 | 0.106762 | standard |
| 2.77691 | 0.999047 | standard |
| 3.69429 | 0.667067 | standard |
| 3.85328 | 1.0 | standard |
| 7.38252 | 0.0459844 | standard |
| 7.38387 | 0.0471829 | standard |
| 7.39149 | 0.108736 | standard |
| 7.39283 | 0.109087 | standard |
| 7.40034 | 0.0695818 | standard |
| 7.40169 | 0.0682542 | standard |
| 7.43687 | 0.064124 | standard |
| 7.43822 | 0.0656785 | standard |
| 7.44584 | 0.111025 | standard |
| 7.44711 | 0.110972 | standard |
| 7.45482 | 0.0518062 | standard |
| 7.456 | 0.0505412 | standard |
| 7.61223 | 0.114648 | standard |
| 7.61357 | 0.115588 | standard |
| 7.62115 | 0.108439 | standard |
| 7.62242 | 0.10729 | standard |
| 7.74245 | 0.113366 | standard |
| 7.7438 | 0.113918 | standard |
| 7.75137 | 0.107691 | standard |
| 7.75272 | 0.107061 | standard |
| 2.77691 | 0.999397 | standard |
| 3.69429 | 0.666829 | standard |
| 3.85328 | 1.0 | standard |
| 7.38311 | 0.0466687 | standard |
| 7.38437 | 0.0478348 | standard |
| 7.39151 | 0.108036 | standard |
| 7.39285 | 0.108164 | standard |
| 7.40004 | 0.069081 | standard |
| 7.4013 | 0.0678442 | standard |
| 7.43736 | 0.0639728 | standard |
| 7.43862 | 0.0654603 | standard |
| 7.44583 | 0.111547 | standard |
| 7.44702 | 0.111529 | standard |
| 7.45429 | 0.0512083 | standard |
| 7.45554 | 0.0498624 | standard |
| 7.61255 | 0.117771 | standard |
| 7.61364 | 0.118559 | standard |
| 7.62093 | 0.107742 | standard |
| 7.62219 | 0.106755 | standard |
| 7.74263 | 0.112349 | standard |
| 7.74396 | 0.112742 | standard |
| 7.75117 | 0.108216 | standard |
| 7.75242 | 0.107593 | standard |
| 2.77691 | 1.0 | standard |
| 3.69429 | 0.667734 | standard |
| 3.85328 | 0.999658 | standard |
| 7.38536 | 0.0493314 | standard |
| 7.38627 | 0.0502715 | standard |
| 7.39189 | 0.111168 | standard |
| 7.39281 | 0.111343 | standard |
| 7.39843 | 0.0668184 | standard |
| 7.39935 | 0.0658387 | standard |
| 7.43931 | 0.0628675 | standard |
| 7.44023 | 0.0639732 | standard |
| 7.44585 | 0.111903 | standard |
| 7.44676 | 0.111787 | standard |
| 7.45238 | 0.052956 | standard |
| 7.4533 | 0.0519034 | standard |
| 7.61358 | 0.115051 | standard |
| 7.61449 | 0.115824 | standard |
| 7.62012 | 0.109603 | standard |
| 7.62103 | 0.108775 | standard |
| 7.74381 | 0.114138 | standard |
| 7.74472 | 0.114715 | standard |
| 7.75035 | 0.110077 | standard |
| 7.75126 | 0.109458 | standard |