2-Isopropyl-1H-benzo[d]imidazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02511 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12) | |
| Note 1 | 21,22?19,20 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Isopropyl-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
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 1.399 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.621 |
| 14 | 0 | 1.399 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.621 |
| 15 | 0 | 0 | 1.399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.621 |
| 16 | 0 | 0 | 0 | 1.399 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 7.621 |
| 17 | 0 | 0 | 0 | 0 | 1.399 | -14.0 | 0 | 0 | 0 | 0 | 7.621 |
| 18 | 0 | 0 | 0 | 0 | 0 | 1.399 | 0 | 0 | 0 | 0 | 7.621 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.609 | 7.0 | 8.549 | 1.454 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.609 | 1.454 | 8.549 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.325 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.325 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.278 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.39246 | 1.00005 | standard |
| 1.40515 | 0.998287 | standard |
| 3.24004 | 0.00627779 | standard |
| 3.25277 | 0.032364 | standard |
| 3.26547 | 0.0777544 | standard |
| 3.27815 | 0.0975808 | standard |
| 3.29085 | 0.074873 | standard |
| 3.30353 | 0.0327044 | standard |
| 3.31625 | 0.006275 | standard |
| 7.31655 | 0.130498 | standard |
| 7.32236 | 0.1353 | standard |
| 7.32718 | 0.139207 | standard |
| 7.33297 | 0.143252 | standard |
| 7.60061 | 0.14329 | standard |
| 7.6064 | 0.139214 | standard |
| 7.61121 | 0.135302 | standard |
| 7.61703 | 0.130498 | standard |
| 1.302 | 0.776699 | standard |
| 1.48747 | 1.0 | standard |
| 2.74473 | 0.0120541 | standard |
| 2.91974 | 0.042524 | standard |
| 2.98674 | 0.0161451 | standard |
| 3.09917 | 0.064232 | standard |
| 3.29377 | 0.064842 | standard |
| 3.4799 | 0.0450221 | standard |
| 3.67579 | 0.0203471 | standard |
| 3.87208 | 0.00410312 | standard |
| 7.16368 | 0.0595811 | standard |
| 7.4172 | 0.294754 | standard |
| 7.51643 | 0.294773 | standard |
| 7.7701 | 0.0595551 | standard |
| 1.33392 | 0.860863 | standard |
| 1.45967 | 1.00001 | standard |
| 2.91265 | 0.00939813 | standard |
| 3.03395 | 0.0371724 | standard |
| 3.15823 | 0.0653672 | standard |
| 3.28584 | 0.077977 | standard |
| 3.41225 | 0.0535191 | standard |
| 3.5402 | 0.0225642 | standard |
| 3.66964 | 0.00458513 | standard |
| 7.22532 | 0.076981 | standard |
| 7.28716 | 0.109266 | standard |
| 7.34132 | 0.130476 | standard |
| 7.39057 | 0.212187 | standard |
| 7.54299 | 0.212196 | standard |
| 7.59221 | 0.130464 | standard |
| 7.64651 | 0.1092 | standard |
| 7.70831 | 0.0769412 | standard |
| 1.35026 | 0.903303 | standard |
| 1.44501 | 1.0 | standard |
| 3.00073 | 0.00837312 | standard |
| 3.09329 | 0.0351311 | standard |
| 3.18807 | 0.0679452 | standard |
| 3.28294 | 0.0854001 | standard |
| 3.37803 | 0.0579234 | standard |
| 3.4735 | 0.024419 | standard |
| 3.56991 | 0.004889 | standard |
| 7.25351 | 0.089137 | standard |
| 7.29859 | 0.116586 | standard |
| 7.33447 | 0.13443 | standard |
| 7.37705 | 0.188931 | standard |
| 7.55653 | 0.188911 | standard |
| 7.59915 | 0.134274 | standard |
| 7.63498 | 0.116616 | standard |
| 7.68017 | 0.089084 | standard |
| 1.3557 | 0.917564 | standard |
| 1.44005 | 1.0 | standard |
| 3.03058 | 0.00805612 | standard |
| 3.11338 | 0.0337751 | standard |
| 3.19751 | 0.0684798 | standard |
| 3.28219 | 0.0831932 | standard |
| 3.36694 | 0.0614883 | standard |
| 3.45138 | 0.025974 | standard |
| 3.53693 | 0.00502112 | standard |
| 7.26242 | 0.093544 | standard |
| 7.30231 | 0.118868 | standard |
| 7.33378 | 0.136075 | standard |
| 7.37213 | 0.182128 | standard |
| 7.56145 | 0.182131 | standard |
| 7.5998 | 0.136031 | standard |
| 7.63132 | 0.118768 | standard |
| 7.67127 | 0.093503 | standard |
| 1.36007 | 0.92769 | standard |
| 1.43604 | 1.00001 | standard |
| 3.05468 | 0.00782813 | standard |
| 3.12954 | 0.0338691 | standard |
| 3.20562 | 0.0676343 | standard |
| 3.2815 | 0.0876196 | standard |
| 3.35756 | 0.0617361 | standard |
| 3.43384 | 0.026067 | standard |
| 3.51059 | 0.005106 | standard |
| 7.26931 | 0.0972488 | standard |
| 7.30512 | 0.120585 | standard |
| 7.33338 | 0.137174 | standard |
| 7.36809 | 0.17701 | standard |
| 7.56553 | 0.176844 | standard |
| 7.60024 | 0.137325 | standard |
| 7.62852 | 0.120575 | standard |
| 7.66427 | 0.0972887 | standard |
| 1.37959 | 0.988025 | standard |
| 1.41766 | 1.0 | standard |
| 3.165 | 0.00695412 | standard |
| 3.20294 | 0.0300854 | standard |
| 3.24098 | 0.069648 | standard |
| 3.27904 | 0.0982799 | standard |
| 3.31716 | 0.0747628 | standard |
| 3.35526 | 0.032442 | standard |
| 3.39336 | 0.006324 | standard |
| 7.29872 | 0.117249 | standard |
| 7.31633 | 0.130331 | standard |
| 7.33063 | 0.141086 | standard |
| 7.34807 | 0.157605 | standard |
| 7.5855 | 0.157541 | standard |
| 7.60301 | 0.141238 | standard |
| 7.61724 | 0.130432 | standard |
| 7.63486 | 0.117263 | standard |
| 1.38603 | 0.99572 | standard |
| 1.41142 | 1.00001 | standard |
| 3.20238 | 0.00627868 | standard |
| 3.22769 | 0.031015 | standard |
| 3.25314 | 0.0740172 | standard |
| 3.27853 | 0.0999813 | standard |
| 3.30391 | 0.0737806 | standard |
| 3.32932 | 0.0328562 | standard |
| 3.3546 | 0.00631145 | standard |
| 7.30782 | 0.123909 | standard |
| 7.31952 | 0.132994 | standard |
| 7.32908 | 0.140546 | standard |
| 7.34072 | 0.150697 | standard |
| 7.59286 | 0.150672 | standard |
| 7.60449 | 0.140384 | standard |
| 7.61411 | 0.132742 | standard |
| 7.62581 | 0.12379 | standard |
| 1.38925 | 1.0003 | standard |
| 1.40828 | 0.999829 | standard |
| 3.22122 | 0.00625413 | standard |
| 3.24023 | 0.0299149 | standard |
| 3.25925 | 0.07497 | standard |
| 3.27829 | 0.100411 | standard |
| 3.29733 | 0.0753442 | standard |
| 3.31637 | 0.0329864 | standard |
| 3.33538 | 0.006306 | standard |
| 7.31226 | 0.127517 | standard |
| 7.32099 | 0.134682 | standard |
| 7.32814 | 0.140292 | standard |
| 7.33689 | 0.146557 | standard |
| 7.59669 | 0.146611 | standard |
| 7.60543 | 0.140299 | standard |
| 7.61259 | 0.134682 | standard |
| 7.62132 | 0.127499 | standard |
| 1.39118 | 1.0 | standard |
| 1.4064 | 0.996766 | standard |
| 3.23251 | 0.00625781 | standard |
| 3.24773 | 0.0315242 | standard |
| 3.26297 | 0.074548 | standard |
| 3.27818 | 0.0993057 | standard |
| 3.29342 | 0.0755342 | standard |
| 3.30869 | 0.0318053 | standard |
| 3.32388 | 0.00626508 | standard |
| 7.31484 | 0.128928 | standard |
| 7.32184 | 0.134583 | standard |
| 7.32762 | 0.139259 | standard |
| 7.33459 | 0.144285 | standard |
| 7.59899 | 0.144285 | standard |
| 7.60596 | 0.139259 | standard |
| 7.61174 | 0.134583 | standard |
| 7.61874 | 0.128928 | standard |
| 1.39246 | 1.00005 | standard |
| 1.40515 | 0.997608 | standard |
| 3.24004 | 0.00625479 | standard |
| 3.25277 | 0.0318111 | standard |
| 3.26547 | 0.0750959 | standard |
| 3.27814 | 0.100462 | standard |
| 3.29085 | 0.0752519 | standard |
| 3.30353 | 0.0326671 | standard |
| 3.31625 | 0.00626889 | standard |
| 7.31655 | 0.130445 | standard |
| 7.32236 | 0.135212 | standard |
| 7.32717 | 0.138934 | standard |
| 7.33302 | 0.142833 | standard |
| 7.60061 | 0.143248 | standard |
| 7.6064 | 0.139173 | standard |
| 7.61121 | 0.135263 | standard |
| 7.61703 | 0.13046 | standard |
| 1.39335 | 0.998086 | standard |
| 1.40425 | 1.00016 | standard |
| 3.2455 | 0.00626986 | standard |
| 3.25632 | 0.0316497 | standard |
| 3.26725 | 0.0755626 | standard |
| 3.27812 | 0.0980911 | standard |
| 3.28896 | 0.0772776 | standard |
| 3.29985 | 0.0319523 | standard |
| 3.31071 | 0.00627786 | standard |
| 7.31782 | 0.131404 | standard |
| 7.3228 | 0.135906 | standard |
| 7.32688 | 0.138966 | standard |
| 7.3319 | 0.142103 | standard |
| 7.60168 | 0.14204 | standard |
| 7.60669 | 0.138561 | standard |
| 7.61083 | 0.135415 | standard |
| 7.61581 | 0.131366 | standard |
| 1.39371 | 0.997137 | standard |
| 1.40387 | 1.0 | standard |
| 3.24768 | 0.00626184 | standard |
| 3.25779 | 0.0317804 | standard |
| 3.26794 | 0.0735866 | standard |
| 3.27811 | 0.101406 | standard |
| 3.28827 | 0.0755133 | standard |
| 3.29844 | 0.0317792 | standard |
| 3.30853 | 0.00627184 | standard |
| 7.31831 | 0.131687 | standard |
| 7.32294 | 0.135695 | standard |
| 7.32679 | 0.138833 | standard |
| 7.33141 | 0.141934 | standard |
| 7.60217 | 0.141918 | standard |
| 7.60679 | 0.138776 | standard |
| 7.61064 | 0.135419 | standard |
| 7.61532 | 0.131467 | standard |
| 1.39404 | 1.00015 | standard |
| 1.40357 | 0.998628 | standard |
| 3.24956 | 0.00627891 | standard |
| 3.25908 | 0.0323064 | standard |
| 3.26854 | 0.07527 | standard |
| 3.27811 | 0.100615 | standard |
| 3.28757 | 0.0779274 | standard |
| 3.29715 | 0.0328595 | standard |
| 3.30664 | 0.006297 | standard |
| 7.3187 | 0.132034 | standard |
| 7.32308 | 0.135966 | standard |
| 7.32669 | 0.139079 | standard |
| 7.33101 | 0.142004 | standard |
| 7.60256 | 0.141661 | standard |
| 7.60694 | 0.138893 | standard |
| 7.61055 | 0.136119 | standard |
| 7.61488 | 0.132372 | standard |
| 1.39456 | 1.00002 | standard |
| 1.40303 | 1.00009 | standard |
| 3.25273 | 0.00627381 | standard |
| 3.26116 | 0.0314947 | standard |
| 3.26962 | 0.0763451 | standard |
| 3.27808 | 0.100221 | standard |
| 3.28654 | 0.0771114 | standard |
| 3.29497 | 0.0328811 | standard |
| 3.30347 | 0.00628889 | standard |
| 7.31943 | 0.133163 | standard |
| 7.32327 | 0.136258 | standard |
| 7.3265 | 0.138054 | standard |
| 7.33038 | 0.141234 | standard |
| 7.60325 | 0.141508 | standard |
| 7.60708 | 0.13836 | standard |
| 7.61031 | 0.136001 | standard |
| 7.6142 | 0.132688 | standard |
| 1.3948 | 0.999029 | standard |
| 1.4028 | 1.00022 | standard |
| 3.25402 | 0.00623668 | standard |
| 3.26206 | 0.0304572 | standard |
| 3.27002 | 0.0744327 | standard |
| 3.27804 | 0.100696 | standard |
| 3.28608 | 0.0761244 | standard |
| 3.29408 | 0.0328147 | standard |
| 3.30208 | 0.00628401 | standard |
| 7.31973 | 0.133276 | standard |
| 7.32337 | 0.13691 | standard |
| 7.3264 | 0.138105 | standard |
| 7.33009 | 0.140742 | standard |
| 7.60349 | 0.14078 | standard |
| 7.60718 | 0.138039 | standard |
| 7.61021 | 0.136562 | standard |
| 7.6139 | 0.132745 | standard |
| 1.395 | 0.999912 | standard |
| 1.4026 | 1.00025 | standard |
| 3.25521 | 0.00624781 | standard |
| 3.26285 | 0.0306004 | standard |
| 3.27041 | 0.0748308 | standard |
| 3.27804 | 0.10175 | standard |
| 3.28568 | 0.0777106 | standard |
| 3.29329 | 0.0319901 | standard |
| 3.30089 | 0.00628292 | standard |
| 7.31997 | 0.133258 | standard |
| 7.32346 | 0.136842 | standard |
| 7.32635 | 0.138362 | standard |
| 7.32984 | 0.140734 | standard |
| 7.60379 | 0.140903 | standard |
| 7.60728 | 0.138825 | standard |
| 7.61011 | 0.13745 | standard |
| 7.61361 | 0.133294 | standard |
| 1.39586 | 1.00064 | standard |
| 1.40174 | 0.998882 | standard |
| 3.26046 | 0.00627078 | standard |
| 3.26632 | 0.0307425 | standard |
| 3.27216 | 0.075127 | standard |
| 3.27803 | 0.100869 | standard |
| 3.28389 | 0.077238 | standard |
| 3.2898 | 0.0329871 | standard |
| 3.29564 | 0.00631301 | standard |
| 7.32114 | 0.135464 | standard |
| 7.32385 | 0.137628 | standard |
| 7.32606 | 0.138294 | standard |
| 7.32872 | 0.138959 | standard |
| 7.60486 | 0.138391 | standard |
| 7.60757 | 0.137598 | standard |
| 7.60978 | 0.137335 | standard |
| 7.61249 | 0.135656 | standard |