5-Methoxybenzimidazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02298 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Methoxybenzimidazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.894 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.894 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.894 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.028 | 9.391 | 2.541 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.618 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.273 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 8.44 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.89425 | 1.0 | standard |
| 7.01781 | 0.0950706 | standard |
| 7.02192 | 0.0961957 | standard |
| 7.03347 | 0.0982285 | standard |
| 7.03758 | 0.0971289 | standard |
| 7.27083 | 0.189134 | standard |
| 7.27493 | 0.189133 | standard |
| 7.60987 | 0.170374 | standard |
| 7.62553 | 0.16673 | standard |
| 8.44015 | 0.333358 | standard |
| 3.89425 | 1.0 | standard |
| 6.85689 | 0.0561413 | standard |
| 6.91541 | 0.0734644 | standard |
| 7.08915 | 0.10617 | standard |
| 7.14711 | 0.179812 | standard |
| 7.24744 | 0.243609 | standard |
| 7.30393 | 0.159198 | standard |
| 7.52457 | 0.227364 | standard |
| 7.75572 | 0.106467 | standard |
| 8.44015 | 0.333788 | standard |
| 3.89425 | 1.0 | standard |
| 6.91844 | 0.066478 | standard |
| 6.95838 | 0.0819771 | standard |
| 7.0739 | 0.105193 | standard |
| 7.11374 | 0.143659 | standard |
| 7.25452 | 0.21886 | standard |
| 7.29409 | 0.166411 | standard |
| 7.55021 | 0.210566 | standard |
| 7.70554 | 0.126017 | standard |
| 8.44015 | 0.333577 | standard |
| 3.89425 | 1.0 | standard |
| 6.94763 | 0.0726703 | standard |
| 6.97782 | 0.0861783 | standard |
| 7.06457 | 0.104156 | standard |
| 7.09474 | 0.129574 | standard |
| 7.25863 | 0.211542 | standard |
| 7.28874 | 0.173122 | standard |
| 7.56495 | 0.202147 | standard |
| 7.68185 | 0.137486 | standard |
| 8.44015 | 0.333469 | standard |
| 3.89425 | 1.0 | standard |
| 6.95714 | 0.0749261 | standard |
| 6.98401 | 0.0876081 | standard |
| 7.06106 | 0.103586 | standard |
| 7.08803 | 0.125206 | standard |
| 7.26007 | 0.208671 | standard |
| 7.28695 | 0.175061 | standard |
| 7.5702 | 0.198424 | standard |
| 7.67421 | 0.141072 | standard |
| 8.44015 | 0.333437 | standard |
| 3.89425 | 1.0 | standard |
| 6.96458 | 0.0767104 | standard |
| 6.9889 | 0.0886614 | standard |
| 7.0583 | 0.103219 | standard |
| 7.0825 | 0.121947 | standard |
| 7.26122 | 0.20641 | standard |
| 7.2855 | 0.176209 | standard |
| 7.57456 | 0.195455 | standard |
| 7.66817 | 0.143658 | standard |
| 8.44015 | 0.333409 | standard |
| 3.89425 | 1.0 | standard |
| 6.99717 | 0.0860542 | standard |
| 7.00939 | 0.093038 | standard |
| 7.04406 | 0.100592 | standard |
| 7.05628 | 0.108154 | standard |
| 7.26685 | 0.196992 | standard |
| 7.27906 | 0.182627 | standard |
| 7.59509 | 0.181867 | standard |
| 7.64204 | 0.155711 | standard |
| 8.44015 | 0.33335 | standard |
| 3.89425 | 1.0 | standard |
| 7.00768 | 0.0899588 | standard |
| 7.0158 | 0.0940693 | standard |
| 7.03891 | 0.0999189 | standard |
| 7.04702 | 0.103869 | standard |
| 7.26882 | 0.193719 | standard |
| 7.27692 | 0.185779 | standard |
| 7.60243 | 0.177379 | standard |
| 7.63367 | 0.159929 | standard |
| 8.44015 | 0.333363 | standard |
| 3.89425 | 1.0 | standard |
| 7.01279 | 0.0921944 | standard |
| 7.01891 | 0.0947737 | standard |
| 7.03619 | 0.0999576 | standard |
| 7.0423 | 0.100553 | standard |
| 7.26977 | 0.191085 | standard |
| 7.27588 | 0.187987 | standard |
| 7.6061 | 0.174627 | standard |
| 7.6296 | 0.162605 | standard |
| 8.44015 | 0.333426 | standard |
| 3.89425 | 1.0 | standard |
| 7.01584 | 0.0943862 | standard |
| 7.02071 | 0.095505 | standard |
| 7.03458 | 0.0990334 | standard |
| 7.03944 | 0.098743 | standard |
| 7.27045 | 0.190028 | standard |
| 7.27531 | 0.189251 | standard |
| 7.60838 | 0.172078 | standard |
| 7.62712 | 0.165089 | standard |
| 8.44015 | 0.333387 | standard |
| 3.89425 | 1.0 | standard |
| 7.01781 | 0.0950715 | standard |
| 7.02192 | 0.0961965 | standard |
| 7.03347 | 0.0982296 | standard |
| 7.03758 | 0.0971299 | standard |
| 7.27083 | 0.189134 | standard |
| 7.27493 | 0.189134 | standard |
| 7.60987 | 0.170375 | standard |
| 7.62553 | 0.16673 | standard |
| 8.44015 | 0.333358 | standard |
| 3.89425 | 1.0 | standard |
| 7.01928 | 0.0954913 | standard |
| 7.02282 | 0.0966319 | standard |
| 7.03266 | 0.0976761 | standard |
| 7.0362 | 0.096549 | standard |
| 7.27112 | 0.190081 | standard |
| 7.27454 | 0.190081 | standard |
| 7.61096 | 0.169467 | standard |
| 7.62444 | 0.167592 | standard |
| 8.44015 | 0.333346 | standard |
| 3.89425 | 1.0 | standard |
| 7.01987 | 0.0958408 | standard |
| 7.02312 | 0.096955 | standard |
| 7.03236 | 0.0979333 | standard |
| 7.03561 | 0.0968312 | standard |
| 7.27121 | 0.189587 | standard |
| 7.27445 | 0.189588 | standard |
| 7.61145 | 0.169429 | standard |
| 7.62395 | 0.16768 | standard |
| 8.44015 | 0.333344 | standard |
| 3.89425 | 1.0 | standard |
| 7.02037 | 0.0962813 | standard |
| 7.02342 | 0.0974027 | standard |
| 7.03206 | 0.0974029 | standard |
| 7.03512 | 0.0962823 | standard |
| 7.2713 | 0.189477 | standard |
| 7.27436 | 0.189476 | standard |
| 7.61185 | 0.168605 | standard |
| 7.62355 | 0.168605 | standard |
| 8.44015 | 0.333438 | standard |
| 3.89425 | 1.0 | standard |
| 7.02125 | 0.0965723 | standard |
| 7.02392 | 0.0976639 | standard |
| 7.03166 | 0.0976638 | standard |
| 7.03433 | 0.0965722 | standard |
| 7.2715 | 0.190058 | standard |
| 7.27416 | 0.190058 | standard |
| 7.61245 | 0.168548 | standard |
| 7.62286 | 0.168548 | standard |
| 8.44015 | 0.333334 | standard |
| 3.89425 | 1.0 | standard |
| 7.02155 | 0.0961865 | standard |
| 7.02412 | 0.097297 | standard |
| 7.03146 | 0.097297 | standard |
| 7.03404 | 0.0961864 | standard |
| 7.27159 | 0.189326 | standard |
| 7.27417 | 0.189325 | standard |
| 7.61274 | 0.168528 | standard |
| 7.62266 | 0.168527 | standard |
| 8.44015 | 0.333333 | standard |
| 3.89425 | 1.0 | standard |
| 7.02184 | 0.0959202 | standard |
| 7.02433 | 0.0970438 | standard |
| 7.03125 | 0.0970438 | standard |
| 7.03374 | 0.0959212 | standard |
| 7.27159 | 0.188804 | standard |
| 7.27407 | 0.188804 | standard |
| 7.61294 | 0.168527 | standard |
| 7.62236 | 0.168527 | standard |
| 8.44015 | 0.333334 | standard |
| 3.89425 | 1.0 | standard |
| 7.02322 | 0.095923 | standard |
| 7.02513 | 0.0970492 | standard |
| 7.03045 | 0.0970492 | standard |
| 7.03237 | 0.095923 | standard |
| 7.27187 | 0.188803 | standard |
| 7.27379 | 0.188803 | standard |
| 7.61403 | 0.168529 | standard |
| 7.62127 | 0.168529 | standard |
| 8.44015 | 0.333334 | standard |