4-(5,6-Dichloro-1H-benzimidazol-1-yl)butan-1-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03082 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2 | |
| Note 1 | 25?26 | |
| Note 2 | 21,22?23,24 | |
| Note 3 | 19,20?17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(5,6-Dichloro-1H-benzimidazol-1-yl)butan-1-ol | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 1.503 | -14.0 | 9.144 | 9.144 | 7.387 | 7.387 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 1.503 | 9.144 | 9.144 | 7.387 | 7.387 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 1.926 | -14.0 | 0 | 0 | 7.387 | 7.387 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 1.926 | 0 | 0 | 7.387 | 7.387 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 3.569 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 3.569 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 4.301 | -14.0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.301 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.912 | 0.5 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.893 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.247 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.47515 | 0.0767581 | standard |
| 1.48895 | 0.224568 | standard |
| 1.50239 | 0.332311 | standard |
| 1.51592 | 0.235967 | standard |
| 1.52952 | 0.0860521 | standard |
| 1.89878 | 0.086175 | standard |
| 1.9124 | 0.235082 | standard |
| 1.92596 | 0.33223 | standard |
| 1.93939 | 0.225026 | standard |
| 1.95317 | 0.076938 | standard |
| 3.55654 | 0.273311 | standard |
| 3.56867 | 0.499367 | standard |
| 3.58079 | 0.273323 | standard |
| 4.28918 | 0.273294 | standard |
| 4.30132 | 0.499437 | standard |
| 4.31343 | 0.273423 | standard |
| 7.89267 | 0.953547 | standard |
| 7.91241 | 0.940295 | standard |
| 8.24714 | 1.0 | standard |
| 1.3091 | 0.0874561 | standard |
| 1.49478 | 0.193155 | standard |
| 1.70069 | 0.289123 | standard |
| 1.91602 | 0.203765 | standard |
| 2.10616 | 0.104627 | standard |
| 3.41771 | 0.155474 | standard |
| 3.56748 | 0.266144 | standard |
| 3.74155 | 0.135057 | standard |
| 4.13899 | 0.165606 | standard |
| 4.30676 | 0.255402 | standard |
| 4.46412 | 0.124947 | standard |
| 7.90257 | 1.0 | standard |
| 8.24712 | 0.56866 | standard |
| 1.37263 | 0.105438 | standard |
| 1.49736 | 0.203622 | standard |
| 1.61842 | 0.224908 | standard |
| 1.70882 | 0.186159 | standard |
| 1.80305 | 0.218384 | standard |
| 1.92452 | 0.208678 | standard |
| 2.05122 | 0.119042 | standard |
| 3.4608 | 0.186745 | standard |
| 3.56913 | 0.317091 | standard |
| 3.68729 | 0.163118 | standard |
| 4.18863 | 0.18903 | standard |
| 4.30496 | 0.306404 | standard |
| 4.41641 | 0.155107 | standard |
| 7.90252 | 1.0 | standard |
| 8.24713 | 0.651554 | standard |
| 1.40164 | 0.126724 | standard |
| 1.49914 | 0.231246 | standard |
| 1.59238 | 0.227648 | standard |
| 1.68021 | 0.11879 | standard |
| 1.74364 | 0.117197 | standard |
| 1.83198 | 0.222948 | standard |
| 1.92604 | 0.236992 | standard |
| 2.02444 | 0.139772 | standard |
| 2.1263 | 0.0456861 | standard |
| 3.48436 | 0.22294 | standard |
| 3.56946 | 0.379365 | standard |
| 3.65879 | 0.196424 | standard |
| 4.21469 | 0.219266 | standard |
| 4.30356 | 0.370559 | standard |
| 4.38957 | 0.193765 | standard |
| 7.8974 | 0.99994 | standard |
| 7.90773 | 1.0 | standard |
| 8.24714 | 0.763875 | standard |
| 1.41136 | 0.139148 | standard |
| 1.49934 | 0.243662 | standard |
| 1.58358 | 0.231862 | standard |
| 1.66161 | 0.108374 | standard |
| 1.76298 | 0.106339 | standard |
| 1.84157 | 0.226914 | standard |
| 1.92641 | 0.249942 | standard |
| 2.01531 | 0.149712 | standard |
| 2.10626 | 0.0491921 | standard |
| 3.49263 | 0.235407 | standard |
| 3.56948 | 0.40402 | standard |
| 3.64909 | 0.211277 | standard |
| 4.22373 | 0.23103 | standard |
| 4.30306 | 0.396572 | standard |
| 4.38037 | 0.208461 | standard |
| 7.89561 | 0.999933 | standard |
| 7.90942 | 1.0 | standard |
| 8.24714 | 0.809717 | standard |
| 1.34312 | 0.0461921 | standard |
| 1.41945 | 0.14899 | standard |
| 1.49944 | 0.254663 | standard |
| 1.57634 | 0.23426 | standard |
| 1.64802 | 0.104246 | standard |
| 1.77687 | 0.102891 | standard |
| 1.84939 | 0.230438 | standard |
| 1.92679 | 0.260689 | standard |
| 2.00752 | 0.159565 | standard |
| 2.0895 | 0.0524021 | standard |
| 3.49952 | 0.244508 | standard |
| 3.56942 | 0.423116 | standard |
| 3.64121 | 0.221712 | standard |
| 4.23105 | 0.24055 | standard |
| 4.3027 | 0.416421 | standard |
| 4.3729 | 0.220488 | standard |
| 7.8947 | 1.0 | standard |
| 7.91034 | 0.998535 | standard |
| 8.24714 | 0.845742 | standard |
| 1.41944 | 0.066524 | standard |
| 1.46057 | 0.205951 | standard |
| 1.50064 | 0.319012 | standard |
| 1.54146 | 0.248938 | standard |
| 1.58062 | 0.095796 | standard |
| 1.84692 | 0.0964252 | standard |
| 1.88625 | 0.24909 | standard |
| 1.92715 | 0.320168 | standard |
| 1.96717 | 0.206599 | standard |
| 2.0087 | 0.068318 | standard |
| 3.53284 | 0.273808 | standard |
| 3.56893 | 0.497582 | standard |
| 3.6052 | 0.271565 | standard |
| 4.26534 | 0.273266 | standard |
| 4.3016 | 0.496824 | standard |
| 4.33772 | 0.271682 | standard |
| 7.89287 | 0.995711 | standard |
| 7.91222 | 1.00004 | standard |
| 8.24714 | 0.995124 | standard |
| 1.44728 | 0.0717752 | standard |
| 1.47492 | 0.215286 | standard |
| 1.50166 | 0.327605 | standard |
| 1.52891 | 0.243854 | standard |
| 1.55561 | 0.0908646 | standard |
| 1.87243 | 0.091539 | standard |
| 1.89919 | 0.243715 | standard |
| 1.92649 | 0.328073 | standard |
| 1.95318 | 0.215394 | standard |
| 1.9809 | 0.0723994 | standard |
| 3.5446 | 0.27367 | standard |
| 3.56877 | 0.499525 | standard |
| 3.59303 | 0.273456 | standard |
| 4.27718 | 0.273475 | standard |
| 4.30143 | 0.499479 | standard |
| 4.32562 | 0.273604 | standard |
| 7.89271 | 0.968387 | standard |
| 7.91232 | 0.968398 | standard |
| 8.24714 | 1.0 | standard |
| 1.46127 | 0.0742303 | standard |
| 1.482 | 0.21899 | standard |
| 1.50207 | 0.329869 | standard |
| 1.52248 | 0.24035 | standard |
| 1.5427 | 0.08845 | standard |
| 1.88552 | 0.088958 | standard |
| 1.90574 | 0.240448 | standard |
| 1.92619 | 0.330358 | standard |
| 1.94622 | 0.219367 | standard |
| 1.96704 | 0.0744832 | standard |
| 3.55055 | 0.273512 | standard |
| 3.56872 | 0.49939 | standard |
| 3.58693 | 0.273345 | standard |
| 4.28318 | 0.273422 | standard |
| 4.30137 | 0.499281 | standard |
| 4.31952 | 0.273542 | standard |
| 7.89266 | 0.953739 | standard |
| 7.91237 | 0.953745 | standard |
| 8.24714 | 1.0 | standard |
| 1.46961 | 0.0756371 | standard |
| 1.4862 | 0.221449 | standard |
| 1.50228 | 0.33142 | standard |
| 1.51859 | 0.238526 | standard |
| 1.53484 | 0.0870235 | standard |
| 1.89348 | 0.0873767 | standard |
| 1.90972 | 0.238428 | standard |
| 1.92605 | 0.331565 | standard |
| 1.94211 | 0.221266 | standard |
| 1.95874 | 0.0758505 | standard |
| 3.55414 | 0.273406 | standard |
| 3.56868 | 0.498951 | standard |
| 3.58324 | 0.273321 | standard |
| 4.28678 | 0.273372 | standard |
| 4.30134 | 0.499681 | standard |
| 4.31588 | 0.273456 | standard |
| 7.89268 | 0.952364 | standard |
| 7.91245 | 0.952368 | standard |
| 8.24714 | 1.0 | standard |
| 1.47515 | 0.0767587 | standard |
| 1.48895 | 0.224568 | standard |
| 1.50239 | 0.332273 | standard |
| 1.51592 | 0.235968 | standard |
| 1.52952 | 0.0860521 | standard |
| 1.89878 | 0.086175 | standard |
| 1.9124 | 0.235081 | standard |
| 1.92596 | 0.332169 | standard |
| 1.93939 | 0.225025 | standard |
| 1.95317 | 0.076938 | standard |
| 3.55654 | 0.27332 | standard |
| 3.56867 | 0.499451 | standard |
| 3.58079 | 0.273332 | standard |
| 4.28918 | 0.273297 | standard |
| 4.30132 | 0.499446 | standard |
| 4.31343 | 0.273427 | standard |
| 7.89267 | 0.953549 | standard |
| 7.91241 | 0.940298 | standard |
| 8.24714 | 1.0 | standard |
| 1.47911 | 0.077383 | standard |
| 1.49094 | 0.225335 | standard |
| 1.50245 | 0.332466 | standard |
| 1.51406 | 0.235308 | standard |
| 1.52575 | 0.085247 | standard |
| 1.9026 | 0.0855252 | standard |
| 1.9143 | 0.234697 | standard |
| 1.9259 | 0.332528 | standard |
| 1.93743 | 0.225415 | standard |
| 1.94924 | 0.0775558 | standard |
| 3.5583 | 0.273479 | standard |
| 3.56867 | 0.499325 | standard |
| 3.57908 | 0.273217 | standard |
| 4.29089 | 0.27314 | standard |
| 4.30131 | 0.499342 | standard |
| 4.3117 | 0.273312 | standard |
| 7.89261 | 0.949492 | standard |
| 7.91242 | 0.949494 | standard |
| 8.24714 | 1.0 | standard |
| 1.48072 | 0.0785529 | standard |
| 1.49168 | 0.226444 | standard |
| 1.50246 | 0.332204 | standard |
| 1.5133 | 0.233837 | standard |
| 1.52423 | 0.0849928 | standard |
| 1.90412 | 0.0850058 | standard |
| 1.91504 | 0.234462 | standard |
| 1.92588 | 0.33206 | standard |
| 1.93663 | 0.226122 | standard |
| 1.94769 | 0.0784515 | standard |
| 3.55899 | 0.273171 | standard |
| 3.56867 | 0.498644 | standard |
| 3.5784 | 0.272872 | standard |
| 4.29157 | 0.272805 | standard |
| 4.30131 | 0.498843 | standard |
| 4.31099 | 0.27324 | standard |
| 7.89261 | 0.941105 | standard |
| 7.91242 | 0.941107 | standard |
| 8.24714 | 1.0 | standard |
| 1.48204 | 0.0788144 | standard |
| 1.49238 | 0.228107 | standard |
| 1.50248 | 0.332093 | standard |
| 1.51259 | 0.231898 | standard |
| 1.52287 | 0.0845498 | standard |
| 1.90545 | 0.0846794 | standard |
| 1.91572 | 0.231646 | standard |
| 1.92587 | 0.332468 | standard |
| 1.93598 | 0.228146 | standard |
| 1.94631 | 0.0788507 | standard |
| 3.55957 | 0.273033 | standard |
| 3.56867 | 0.498945 | standard |
| 3.57776 | 0.27302 | standard |
| 4.29221 | 0.273078 | standard |
| 4.30131 | 0.498904 | standard |
| 4.3104 | 0.273091 | standard |
| 7.89266 | 0.950412 | standard |
| 7.91242 | 0.932465 | standard |
| 8.24714 | 1.0 | standard |
| 1.4844 | 0.0792833 | standard |
| 1.49353 | 0.228011 | standard |
| 1.5025 | 0.333164 | standard |
| 1.5115 | 0.231231 | standard |
| 1.52065 | 0.0834742 | standard |
| 1.90771 | 0.0834702 | standard |
| 1.91686 | 0.23121 | standard |
| 1.92585 | 0.332598 | standard |
| 1.93485 | 0.229026 | standard |
| 1.94402 | 0.0791714 | standard |
| 3.5606 | 0.273477 | standard |
| 3.56867 | 0.499324 | standard |
| 3.57673 | 0.273484 | standard |
| 4.29319 | 0.273033 | standard |
| 4.30131 | 0.499379 | standard |
| 4.30937 | 0.273349 | standard |
| 7.89266 | 0.936289 | standard |
| 7.91242 | 0.955736 | standard |
| 8.24714 | 1.0 | standard |
| 1.48532 | 0.0793632 | standard |
| 1.494 | 0.228626 | standard |
| 1.50252 | 0.333137 | standard |
| 1.51105 | 0.231879 | standard |
| 1.51972 | 0.083416 | standard |
| 1.90864 | 0.083424 | standard |
| 1.91731 | 0.23149 | standard |
| 1.92584 | 0.333118 | standard |
| 1.93436 | 0.228626 | standard |
| 1.94304 | 0.0793642 | standard |
| 3.56099 | 0.273139 | standard |
| 3.56867 | 0.499136 | standard |
| 3.57635 | 0.273144 | standard |
| 4.29363 | 0.273043 | standard |
| 4.30131 | 0.499354 | standard |
| 4.30893 | 0.273595 | standard |
| 7.8926 | 0.950266 | standard |
| 7.91242 | 0.950267 | standard |
| 8.24714 | 1.0 | standard |
| 1.48621 | 0.0794632 | standard |
| 1.49444 | 0.229276 | standard |
| 1.50254 | 0.333643 | standard |
| 1.51063 | 0.230316 | standard |
| 1.51884 | 0.0835013 | standard |
| 1.90952 | 0.0835032 | standard |
| 1.91773 | 0.230319 | standard |
| 1.92582 | 0.333665 | standard |
| 1.93392 | 0.229279 | standard |
| 1.94215 | 0.0794643 | standard |
| 3.56138 | 0.273204 | standard |
| 3.56867 | 0.499028 | standard |
| 3.57595 | 0.273209 | standard |
| 4.29399 | 0.272889 | standard |
| 4.30131 | 0.499297 | standard |
| 4.30854 | 0.27368 | standard |
| 7.8926 | 0.944643 | standard |
| 7.91243 | 0.944644 | standard |
| 8.24714 | 1.0 | standard |
| 1.49003 | 0.080855 | standard |
| 1.49633 | 0.231458 | standard |
| 1.50259 | 0.333303 | standard |
| 1.5088 | 0.231658 | standard |
| 1.51516 | 0.0816741 | standard |
| 1.91319 | 0.0815522 | standard |
| 1.91957 | 0.232302 | standard |
| 1.92582 | 0.333051 | standard |
| 1.93203 | 0.231296 | standard |
| 1.93839 | 0.08074 | standard |
| 3.56304 | 0.272917 | standard |
| 3.56867 | 0.498497 | standard |
| 3.57429 | 0.272919 | standard |
| 4.29568 | 0.272777 | standard |
| 4.30131 | 0.499479 | standard |
| 4.30688 | 0.273585 | standard |
| 7.89265 | 0.939149 | standard |
| 7.91243 | 0.965366 | standard |
| 8.24714 | 1.0 | standard |