2-Methyl-1H-benzo[d]imidazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02685 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) | |
| Note 1 | 16,17?14,15 | |
| Note 2 | chemical shifts identical for 14 and 15,16 and 17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Methyl-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
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.598 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.598 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.598 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.32 | 7.0 | 9.225 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.32 | 0 | 9.225 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.6 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 7.6 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.59818 | 1.0 | standard |
| 7.30519 | 0.0509107 | standard |
| 7.31275 | 0.203085 | standard |
| 7.31608 | 0.189104 | standard |
| 7.32434 | 0.20164 | standard |
| 7.32765 | 0.222549 | standard |
| 7.33538 | 0.0588966 | standard |
| 7.58512 | 0.0593094 | standard |
| 7.59273 | 0.221812 | standard |
| 7.59611 | 0.200593 | standard |
| 7.60436 | 0.189015 | standard |
| 7.60768 | 0.202982 | standard |
| 7.61531 | 0.0506806 | standard |
| 2.59818 | 1.0 | standard |
| 7.1723 | 0.0858401 | standard |
| 7.23291 | 0.0861861 | standard |
| 7.40215 | 0.416187 | standard |
| 7.46034 | 0.365897 | standard |
| 7.51832 | 0.416186 | standard |
| 7.68778 | 0.0862021 | standard |
| 7.74838 | 0.0857901 | standard |
| 2.59818 | 1.0 | standard |
| 7.22441 | 0.116318 | standard |
| 7.25681 | 0.118946 | standard |
| 7.37879 | 0.316742 | standard |
| 7.44279 | 0.168219 | standard |
| 7.47765 | 0.168219 | standard |
| 7.54169 | 0.31674 | standard |
| 7.66377 | 0.118943 | standard |
| 7.69611 | 0.116314 | standard |
| 2.59818 | 1.0 | standard |
| 7.25193 | 0.138273 | standard |
| 7.27728 | 0.14104 | standard |
| 7.343 | 0.224717 | standard |
| 7.36669 | 0.287621 | standard |
| 7.417 | 0.1137 | standard |
| 7.50351 | 0.113753 | standard |
| 7.55375 | 0.287551 | standard |
| 7.57738 | 0.224672 | standard |
| 7.6432 | 0.141097 | standard |
| 7.66847 | 0.138284 | standard |
| 2.59818 | 1.0 | standard |
| 7.26078 | 0.145988 | standard |
| 7.28345 | 0.148173 | standard |
| 7.3409 | 0.222495 | standard |
| 7.36238 | 0.278929 | standard |
| 7.40827 | 0.103299 | standard |
| 7.51214 | 0.103335 | standard |
| 7.55806 | 0.278823 | standard |
| 7.57955 | 0.222555 | standard |
| 7.63704 | 0.148238 | standard |
| 7.65962 | 0.146009 | standard |
| 2.59818 | 1.0 | standard |
| 7.26771 | 0.152632 | standard |
| 7.28806 | 0.153762 | standard |
| 7.33919 | 0.22038 | standard |
| 7.35881 | 0.271464 | standard |
| 7.401 | 0.0959991 | standard |
| 7.51949 | 0.0960161 | standard |
| 7.56169 | 0.271714 | standard |
| 7.58114 | 0.220801 | standard |
| 7.63243 | 0.153722 | standard |
| 7.65277 | 0.152619 | standard |
| 2.59818 | 1.0 | standard |
| 7.27404 | 0.0445092 | standard |
| 7.29615 | 0.182241 | standard |
| 7.30625 | 0.176506 | standard |
| 7.33114 | 0.210207 | standard |
| 7.34105 | 0.24143 | standard |
| 7.36368 | 0.070856 | standard |
| 7.55676 | 0.0709281 | standard |
| 7.57934 | 0.241424 | standard |
| 7.58925 | 0.210166 | standard |
| 7.61419 | 0.176408 | standard |
| 7.62428 | 0.182181 | standard |
| 7.64646 | 0.044429 | standard |
| 2.59818 | 1.0 | standard |
| 7.28967 | 0.0473116 | standard |
| 7.30469 | 0.192307 | standard |
| 7.31143 | 0.182851 | standard |
| 7.32794 | 0.206119 | standard |
| 7.33453 | 0.232382 | standard |
| 7.34981 | 0.0646021 | standard |
| 7.57068 | 0.064699 | standard |
| 7.5859 | 0.232025 | standard |
| 7.59256 | 0.205606 | standard |
| 7.60907 | 0.183236 | standard |
| 7.61574 | 0.192646 | standard |
| 7.63083 | 0.0472282 | standard |
| 2.59818 | 1.0 | standard |
| 7.29743 | 0.048834 | standard |
| 7.30882 | 0.197791 | standard |
| 7.31382 | 0.186496 | standard |
| 7.32621 | 0.203961 | standard |
| 7.33116 | 0.22767 | standard |
| 7.34266 | 0.061814 | standard |
| 7.57783 | 0.061936 | standard |
| 7.58927 | 0.227192 | standard |
| 7.59429 | 0.20327 | standard |
| 7.60667 | 0.186462 | standard |
| 7.61167 | 0.197774 | standard |
| 7.62306 | 0.048829 | standard |
| 2.59818 | 1.0 | standard |
| 7.3021 | 0.0500261 | standard |
| 7.31122 | 0.201019 | standard |
| 7.31524 | 0.188187 | standard |
| 7.3251 | 0.202045 | standard |
| 7.3291 | 0.224127 | standard |
| 7.33829 | 0.0603412 | standard |
| 7.5822 | 0.0603412 | standard |
| 7.59139 | 0.224127 | standard |
| 7.59539 | 0.202045 | standard |
| 7.60525 | 0.188187 | standard |
| 7.60927 | 0.201019 | standard |
| 7.61839 | 0.0500261 | standard |
| 2.59818 | 1.0 | standard |
| 7.30519 | 0.0509117 | standard |
| 7.31275 | 0.203086 | standard |
| 7.31608 | 0.189105 | standard |
| 7.32434 | 0.201642 | standard |
| 7.32765 | 0.222551 | standard |
| 7.33538 | 0.0588976 | standard |
| 7.58512 | 0.0593104 | standard |
| 7.59273 | 0.221814 | standard |
| 7.59611 | 0.200596 | standard |
| 7.60436 | 0.189017 | standard |
| 7.60768 | 0.202983 | standard |
| 7.61531 | 0.0506815 | standard |
| 2.59818 | 1.0 | standard |
| 7.3074 | 0.0517466 | standard |
| 7.31391 | 0.206895 | standard |
| 7.3167 | 0.192419 | standard |
| 7.32378 | 0.19853 | standard |
| 7.32669 | 0.218794 | standard |
| 7.33323 | 0.0582411 | standard |
| 7.58726 | 0.0583653 | standard |
| 7.59381 | 0.220614 | standard |
| 7.59658 | 0.200739 | standard |
| 7.60366 | 0.190426 | standard |
| 7.60659 | 0.205127 | standard |
| 7.61309 | 0.051624 | standard |
| 2.59818 | 1.0 | standard |
| 7.30827 | 0.0518697 | standard |
| 7.31433 | 0.20586 | standard |
| 7.31703 | 0.191 | standard |
| 7.32355 | 0.197784 | standard |
| 7.32631 | 0.217906 | standard |
| 7.33235 | 0.0582835 | standard |
| 7.58802 | 0.0578062 | standard |
| 7.59419 | 0.21967 | standard |
| 7.5968 | 0.199834 | standard |
| 7.60347 | 0.191806 | standard |
| 7.60609 | 0.206797 | standard |
| 7.61222 | 0.0516341 | standard |
| 2.59818 | 1.0 | standard |
| 7.30903 | 0.052162 | standard |
| 7.31478 | 0.207312 | standard |
| 7.31723 | 0.19228 | standard |
| 7.32347 | 0.199856 | standard |
| 7.32591 | 0.219441 | standard |
| 7.33168 | 0.0576401 | standard |
| 7.5888 | 0.0576424 | standard |
| 7.59457 | 0.219346 | standard |
| 7.59702 | 0.19979 | standard |
| 7.60326 | 0.192256 | standard |
| 7.60571 | 0.207376 | standard |
| 7.61145 | 0.052176 | standard |
| 2.59818 | 1.0 | standard |
| 7.31029 | 0.0527502 | standard |
| 7.31535 | 0.208412 | standard |
| 7.31756 | 0.19293 | standard |
| 7.32314 | 0.197848 | standard |
| 7.32534 | 0.217276 | standard |
| 7.33042 | 0.0573202 | standard |
| 7.59007 | 0.0573586 | standard |
| 7.59514 | 0.217436 | standard |
| 7.59735 | 0.198249 | standard |
| 7.60281 | 0.192089 | standard |
| 7.60509 | 0.207266 | standard |
| 7.6102 | 0.0523712 | standard |
| 2.59818 | 1.0 | standard |
| 7.31082 | 0.052805 | standard |
| 7.31563 | 0.207957 | standard |
| 7.31778 | 0.192562 | standard |
| 7.32291 | 0.196774 | standard |
| 7.32506 | 0.215549 | standard |
| 7.32994 | 0.056424 | standard |
| 7.59055 | 0.0565591 | standard |
| 7.59544 | 0.21789 | standard |
| 7.59744 | 0.199416 | standard |
| 7.60271 | 0.19221 | standard |
| 7.60486 | 0.207882 | standard |
| 7.60961 | 0.0531815 | standard |
| 2.59818 | 1.0 | standard |
| 7.31136 | 0.0531016 | standard |
| 7.31593 | 0.211306 | standard |
| 7.31786 | 0.195588 | standard |
| 7.3228 | 0.195423 | standard |
| 7.32487 | 0.214248 | standard |
| 7.32945 | 0.0565155 | standard |
| 7.59104 | 0.0565155 | standard |
| 7.59562 | 0.214248 | standard |
| 7.59769 | 0.195422 | standard |
| 7.60262 | 0.195588 | standard |
| 7.60456 | 0.211306 | standard |
| 7.60913 | 0.0531016 | standard |
| 2.59818 | 1.0 | standard |
| 7.31337 | 0.0531079 | standard |
| 7.31698 | 0.212152 | standard |
| 7.31851 | 0.195857 | standard |
| 7.32227 | 0.196371 | standard |
| 7.3238 | 0.214071 | standard |
| 7.32731 | 0.0558428 | standard |
| 7.59306 | 0.0548628 | standard |
| 7.59669 | 0.213957 | standard |
| 7.59822 | 0.196335 | standard |
| 7.60197 | 0.19589 | standard |
| 7.6035 | 0.212259 | standard |
| 7.607 | 0.0540873 | standard |