1H-benzimidazol-5-ylmethanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.11792 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10) | |
| Note 1 | 15,16 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1H-benzimidazol-5-ylmethanol | 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 | |
|---|---|---|---|---|---|---|
| 12 | 7.702 | 10.024 | 1.283 | 0 | 0 | 0 |
| 13 | 0 | 7.367 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 8.441 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 4.526 | 11.11 | 0 |
| 16 | 0 | 0 | 0 | 0 | 4.537 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.694 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.51121 | 0.0595874 | standard |
| 4.52984 | 0.854146 | standard |
| 4.53241 | 0.854146 | standard |
| 4.55103 | 0.0595874 | standard |
| 7.35813 | 0.35164 | standard |
| 7.37489 | 0.387774 | standard |
| 7.69441 | 1.00038 | standard |
| 7.70957 | 0.263945 | standard |
| 7.71051 | 0.262512 | standard |
| 8.44014 | 0.517236 | standard |
| 8.44136 | 0.517236 | standard |
| 4.53112 | 1.0 | standard |
| 7.19993 | 0.105659 | standard |
| 7.45028 | 0.411185 | standard |
| 7.62844 | 0.368907 | standard |
| 7.69378 | 0.549446 | standard |
| 7.87524 | 0.0929531 | standard |
| 8.43524 | 0.375849 | standard |
| 4.53112 | 1.0 | standard |
| 7.26357 | 0.143221 | standard |
| 7.43054 | 0.366522 | standard |
| 7.64504 | 0.317624 | standard |
| 7.69418 | 0.536599 | standard |
| 7.80911 | 0.117818 | standard |
| 8.43626 | 0.367505 | standard |
| 4.53112 | 1.0 | standard |
| 7.29275 | 0.166775 | standard |
| 7.41804 | 0.341636 | standard |
| 7.65611 | 0.294267 | standard |
| 7.69429 | 0.53292 | standard |
| 7.77119 | 0.133919 | standard |
| 7.77843 | 0.132945 | standard |
| 8.43717 | 0.364336 | standard |
| 8.44393 | 0.362978 | standard |
| 4.53112 | 1.0 | standard |
| 7.30201 | 0.175494 | standard |
| 7.41337 | 0.332724 | standard |
| 7.6601 | 0.285579 | standard |
| 7.69432 | 0.531935 | standard |
| 7.7623 | 0.140086 | standard |
| 7.76876 | 0.138884 | standard |
| 8.43749 | 0.362222 | standard |
| 8.44386 | 0.361378 | standard |
| 4.53112 | 1.0 | standard |
| 7.3093 | 0.182716 | standard |
| 7.4095 | 0.325831 | standard |
| 7.66362 | 0.27992 | standard |
| 7.69434 | 0.531892 | standard |
| 7.75529 | 0.145788 | standard |
| 8.43792 | 0.362254 | standard |
| 8.44367 | 0.362251 | standard |
| 4.53112 | 1.0 | standard |
| 7.33979 | 0.220167 | standard |
| 7.38992 | 0.294919 | standard |
| 7.68121 | 0.270769 | standard |
| 7.69439 | 0.542606 | standard |
| 7.72646 | 0.169674 | standard |
| 7.72987 | 0.16723 | standard |
| 8.43916 | 0.365175 | standard |
| 8.44233 | 0.365175 | standard |
| 4.49356 | 0.0190158 | standard |
| 4.53112 | 1.0 | standard |
| 4.56868 | 0.0190158 | standard |
| 7.34921 | 0.245768 | standard |
| 7.38263 | 0.298792 | standard |
| 7.69438 | 0.586383 | standard |
| 7.71788 | 0.187154 | standard |
| 7.72006 | 0.1851 | standard |
| 8.4396 | 0.38484 | standard |
| 8.4418 | 0.38484 | standard |
| 4.50245 | 0.0291281 | standard |
| 4.53112 | 1.0 | standard |
| 4.55979 | 0.0291281 | standard |
| 7.35377 | 0.280344 | standard |
| 7.37876 | 0.324612 | standard |
| 7.69432 | 0.682798 | standard |
| 7.71363 | 0.211992 | standard |
| 7.71519 | 0.210171 | standard |
| 8.43996 | 0.429103 | standard |
| 8.44154 | 0.429103 | standard |
| 4.50766 | 0.0474857 | standard |
| 4.53044 | 1.00001 | standard |
| 4.5318 | 1.00001 | standard |
| 4.55458 | 0.0474857 | standard |
| 7.35645 | 0.351662 | standard |
| 7.37648 | 0.395445 | standard |
| 7.69425 | 0.924934 | standard |
| 7.71109 | 0.262126 | standard |
| 7.71246 | 0.260087 | standard |
| 8.44007 | 0.526219 | standard |
| 8.44143 | 0.526219 | standard |
| 4.51121 | 0.0595864 | standard |
| 4.52984 | 0.85415 | standard |
| 4.53241 | 0.85415 | standard |
| 4.55103 | 0.0595864 | standard |
| 7.35813 | 0.351639 | standard |
| 7.37489 | 0.387773 | standard |
| 7.69441 | 1.00038 | standard |
| 7.70957 | 0.263947 | standard |
| 7.71051 | 0.262513 | standard |
| 8.44014 | 0.517239 | standard |
| 8.44136 | 0.517239 | standard |
| 4.51358 | 0.072516 | standard |
| 4.52952 | 0.772551 | standard |
| 4.53272 | 0.772551 | standard |
| 4.54866 | 0.072516 | standard |
| 7.35942 | 0.354687 | standard |
| 7.3737 | 0.383944 | standard |
| 7.69447 | 1.0 | standard |
| 7.70842 | 0.264716 | standard |
| 7.70923 | 0.263793 | standard |
| 8.44035 | 0.527848 | standard |
| 8.44115 | 0.527848 | standard |
| 4.51457 | 0.0786947 | standard |
| 4.52939 | 0.73967 | standard |
| 4.53285 | 0.73967 | standard |
| 4.54767 | 0.0786947 | standard |
| 7.35992 | 0.354239 | standard |
| 7.3733 | 0.380008 | standard |
| 7.69448 | 1.00007 | standard |
| 7.7078 | 0.256461 | standard |
| 7.70887 | 0.254806 | standard |
| 8.44029 | 0.521931 | standard |
| 8.44111 | 0.521931 | standard |
| 4.51536 | 0.0864485 | standard |
| 4.52928 | 0.727068 | standard |
| 4.53297 | 0.727068 | standard |
| 4.54688 | 0.0864485 | standard |
| 7.36031 | 0.360165 | standard |
| 7.37291 | 0.384853 | standard |
| 7.69454 | 1.00053 | standard |
| 7.70755 | 0.266063 | standard |
| 7.70832 | 0.264889 | standard |
| 8.44036 | 0.528632 | standard |
| 8.44114 | 0.528632 | standard |
| 4.51675 | 0.110631 | standard |
| 4.52916 | 0.772328 | standard |
| 4.53308 | 0.772328 | standard |
| 4.5455 | 0.110631 | standard |
| 7.36111 | 0.401731 | standard |
| 7.37221 | 0.426421 | standard |
| 7.69459 | 1.00023 | standard |
| 7.70676 | 0.289221 | standard |
| 7.70764 | 0.287713 | standard |
| 8.44044 | 0.59183 | standard |
| 8.44106 | 0.59183 | standard |
| 4.51734 | 0.124055 | standard |
| 4.52905 | 0.795444 | standard |
| 4.53319 | 0.795444 | standard |
| 4.5449 | 0.124055 | standard |
| 7.3614 | 0.423678 | standard |
| 7.37192 | 0.448444 | standard |
| 7.69455 | 1.00021 | standard |
| 7.70664 | 0.316534 | standard |
| 7.70713 | 0.315652 | standard |
| 8.44036 | 0.607976 | standard |
| 8.44114 | 0.607976 | standard |
| 4.51784 | 0.136757 | standard |
| 4.52895 | 0.811583 | standard |
| 4.53329 | 0.811583 | standard |
| 4.54441 | 0.136757 | standard |
| 7.3616 | 0.441455 | standard |
| 7.37162 | 0.466066 | standard |
| 7.69452 | 1.00191 | standard |
| 7.70627 | 0.322146 | standard |
| 7.70694 | 0.320877 | standard |
| 8.44037 | 0.6393 | standard |
| 8.44103 | 0.6393 | standard |
| 4.51992 | 0.192935 | standard |
| 4.52855 | 0.805166 | standard |
| 4.5337 | 0.805191 | standard |
| 4.54223 | 0.193114 | standard |
| 7.36279 | 0.479348 | standard |
| 7.37053 | 0.500272 | standard |
| 7.69448 | 1.00005 | standard |
| 7.69738 | 0.418656 | standard |
| 7.70522 | 0.347866 | standard |
| 7.70573 | 0.346777 | standard |
| 8.44049 | 0.690366 | standard |
| 8.44101 | 0.690366 | standard |