1H-Benzotriazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06817 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) | |
| Note 1 | 12,13?10,11 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1H-Benzotriazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 7.546 | 7.0 | 8.954 | 1.032 |
| 11 | 0 | 7.546 | 1.7 | 8.632 |
| 12 | 0 | 0 | 7.95 | 0 |
| 13 | 0 | 0 | 0 | 7.95 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.53179 | 0.213769 | standard |
| 7.53724 | 0.929349 | standard |
| 7.54298 | 0.822939 | standard |
| 7.54832 | 0.853555 | standard |
| 7.55404 | 1.00011 | standard |
| 7.55955 | 0.238657 | standard |
| 7.93574 | 0.240337 | standard |
| 7.94139 | 0.94801 | standard |
| 7.94713 | 0.904204 | standard |
| 7.95244 | 0.870308 | standard |
| 7.95821 | 0.874357 | standard |
| 7.96377 | 0.219971 | standard |
| 7.3884 | 0.320173 | standard |
| 7.47853 | 0.416537 | standard |
| 7.57284 | 0.496802 | standard |
| 7.64418 | 1.0 | standard |
| 7.71237 | 0.414509 | standard |
| 7.7829 | 0.42018 | standard |
| 7.85098 | 0.978104 | standard |
| 7.92451 | 0.499824 | standard |
| 8.01698 | 0.419131 | standard |
| 8.10634 | 0.306307 | standard |
| 7.44769 | 0.46716 | standard |
| 7.50665 | 0.548214 | standard |
| 7.56199 | 0.605826 | standard |
| 7.61718 | 1.0 | standard |
| 7.6649 | 0.312149 | standard |
| 7.82815 | 0.320347 | standard |
| 7.87817 | 0.968404 | standard |
| 7.93511 | 0.630677 | standard |
| 7.98896 | 0.562633 | standard |
| 8.04731 | 0.442662 | standard |
| 7.47481 | 0.565955 | standard |
| 7.51877 | 0.615249 | standard |
| 7.55862 | 0.681905 | standard |
| 7.60166 | 1.0 | standard |
| 7.63986 | 0.283668 | standard |
| 7.85407 | 0.292077 | standard |
| 7.89375 | 0.962311 | standard |
| 7.93715 | 0.716559 | standard |
| 7.97685 | 0.636063 | standard |
| 8.02038 | 0.534431 | standard |
| 7.48347 | 0.603214 | standard |
| 7.52242 | 0.637764 | standard |
| 7.55779 | 0.705153 | standard |
| 7.5962 | 1.0 | standard |
| 7.6306 | 0.275396 | standard |
| 7.86349 | 0.284371 | standard |
| 7.89926 | 0.96144 | standard |
| 7.93786 | 0.743219 | standard |
| 7.97312 | 0.66165 | standard |
| 8.01173 | 0.568781 | standard |
| 8.04617 | 0.144899 | standard |
| 7.49022 | 0.634874 | standard |
| 7.52524 | 0.658435 | standard |
| 7.55706 | 0.724674 | standard |
| 7.59164 | 1.0 | standard |
| 7.62307 | 0.269503 | standard |
| 7.87126 | 0.278642 | standard |
| 7.90379 | 0.960712 | standard |
| 7.9385 | 0.763637 | standard |
| 7.97028 | 0.683401 | standard |
| 8.005 | 0.599325 | standard |
| 8.0365 | 0.151465 | standard |
| 7.50341 | 0.182785 | standard |
| 7.51927 | 0.80038 | standard |
| 7.53666 | 0.755766 | standard |
| 7.5526 | 0.807233 | standard |
| 7.56991 | 1.00001 | standard |
| 7.58608 | 0.247945 | standard |
| 7.90885 | 0.256148 | standard |
| 7.92558 | 0.951919 | standard |
| 7.94289 | 0.849811 | standard |
| 7.95883 | 0.794433 | standard |
| 7.97612 | 0.756193 | standard |
| 7.99266 | 0.18811 | standard |
| 7.51775 | 0.197426 | standard |
| 7.52835 | 0.865878 | standard |
| 7.53993 | 0.79734 | standard |
| 7.5506 | 0.833925 | standard |
| 7.5621 | 1.00013 | standard |
| 7.573 | 0.244781 | standard |
| 7.92209 | 0.249307 | standard |
| 7.93334 | 0.941883 | standard |
| 7.94485 | 0.87821 | standard |
| 7.95552 | 0.83573 | standard |
| 7.96703 | 0.818473 | standard |
| 7.97811 | 0.20495 | standard |
| 7.52473 | 0.205081 | standard |
| 7.53285 | 0.897048 | standard |
| 7.54151 | 0.815345 | standard |
| 7.5495 | 0.842747 | standard |
| 7.55815 | 1.00027 | standard |
| 7.56628 | 0.242154 | standard |
| 7.92888 | 0.245412 | standard |
| 7.93734 | 0.948343 | standard |
| 7.94595 | 0.890211 | standard |
| 7.95393 | 0.859632 | standard |
| 7.96255 | 0.850459 | standard |
| 7.97092 | 0.212138 | standard |
| 7.52903 | 0.211664 | standard |
| 7.53546 | 0.916289 | standard |
| 7.54245 | 0.831227 | standard |
| 7.54876 | 0.85763 | standard |
| 7.55572 | 1.00005 | standard |
| 7.56221 | 0.241576 | standard |
| 7.933 | 0.243772 | standard |
| 7.93971 | 0.943868 | standard |
| 7.94666 | 0.901874 | standard |
| 7.95301 | 0.871739 | standard |
| 7.95994 | 0.870952 | standard |
| 7.96666 | 0.216034 | standard |
| 7.53179 | 0.213772 | standard |
| 7.53724 | 0.929348 | standard |
| 7.54298 | 0.822942 | standard |
| 7.54832 | 0.853559 | standard |
| 7.55404 | 1.00011 | standard |
| 7.55955 | 0.23866 | standard |
| 7.93574 | 0.24034 | standard |
| 7.94139 | 0.948011 | standard |
| 7.94713 | 0.904206 | standard |
| 7.95244 | 0.870309 | standard |
| 7.95821 | 0.874358 | standard |
| 7.96377 | 0.219973 | standard |
| 7.5339 | 0.217632 | standard |
| 7.53843 | 0.93789 | standard |
| 7.54338 | 0.836961 | standard |
| 7.54797 | 0.856252 | standard |
| 7.55291 | 1.00029 | standard |
| 7.55755 | 0.23928 | standard |
| 7.93771 | 0.240196 | standard |
| 7.94252 | 0.946369 | standard |
| 7.94745 | 0.90851 | standard |
| 7.952 | 0.881274 | standard |
| 7.95693 | 0.893234 | standard |
| 7.96175 | 0.224311 | standard |
| 7.53468 | 0.219356 | standard |
| 7.53892 | 0.943012 | standard |
| 7.54358 | 0.836219 | standard |
| 7.54782 | 0.86542 | standard |
| 7.55246 | 1.00032 | standard |
| 7.55675 | 0.239144 | standard |
| 7.93852 | 0.240736 | standard |
| 7.94302 | 0.942013 | standard |
| 7.9476 | 0.912743 | standard |
| 7.95185 | 0.887142 | standard |
| 7.95643 | 0.892612 | standard |
| 7.96093 | 0.225785 | standard |
| 7.53536 | 0.221171 | standard |
| 7.53937 | 0.946658 | standard |
| 7.54372 | 0.845921 | standard |
| 7.54767 | 0.87354 | standard |
| 7.55202 | 1.00028 | standard |
| 7.55607 | 0.236056 | standard |
| 7.9392 | 0.241349 | standard |
| 7.94338 | 0.94084 | standard |
| 7.94773 | 0.910257 | standard |
| 7.9517 | 0.88641 | standard |
| 7.95604 | 0.886762 | standard |
| 7.96026 | 0.23029 | standard |
| 7.53654 | 0.221857 | standard |
| 7.54011 | 0.961693 | standard |
| 7.54397 | 0.860426 | standard |
| 7.54747 | 0.869551 | standard |
| 7.55133 | 1.0003 | standard |
| 7.55499 | 0.239173 | standard |
| 7.94036 | 0.242675 | standard |
| 7.9441 | 0.960552 | standard |
| 7.94792 | 0.912974 | standard |
| 7.95146 | 0.901344 | standard |
| 7.9553 | 0.901369 | standard |
| 7.95907 | 0.231001 | standard |
| 7.53704 | 0.223166 | standard |
| 7.5404 | 0.974057 | standard |
| 7.54407 | 0.861052 | standard |
| 7.54742 | 0.884947 | standard |
| 7.55103 | 1.00032 | standard |
| 7.5545 | 0.238938 | standard |
| 7.94084 | 0.244522 | standard |
| 7.9444 | 0.961097 | standard |
| 7.94799 | 0.914869 | standard |
| 7.95136 | 0.9113 | standard |
| 7.955 | 0.90184 | standard |
| 7.95855 | 0.232595 | standard |
| 7.53742 | 0.226179 | standard |
| 7.54065 | 0.980063 | standard |
| 7.54417 | 0.861668 | standard |
| 7.54732 | 0.884374 | standard |
| 7.55078 | 1.00081 | standard |
| 7.55411 | 0.237116 | standard |
| 7.9413 | 0.247817 | standard |
| 7.94459 | 0.95703 | standard |
| 7.9481 | 0.917088 | standard |
| 7.95126 | 0.914891 | standard |
| 7.95476 | 0.919775 | standard |
| 7.95812 | 0.234239 | standard |
| 7.53939 | 0.236487 | standard |
| 7.54184 | 1.00029 | standard |
| 7.54451 | 0.875316 | standard |
| 7.54698 | 0.875341 | standard |
| 7.54965 | 1.0003 | standard |
| 7.55209 | 0.236532 | standard |
| 7.94317 | 0.240534 | standard |
| 7.94578 | 0.966957 | standard |
| 7.94844 | 0.92207 | standard |
| 7.95086 | 0.925744 | standard |
| 7.95352 | 0.94294 | standard |
| 7.95619 | 0.237985 | standard |