2,1,3-Benzoxadiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01543 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H | |
| Note 1 | 10,11?12,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2,1,3-Benzoxadiazole | 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 | 7.564 | 7.0 | 10.09 | 0.802 |
| 11 | 0 | 7.564 | 0.802 | 10.09 |
| 12 | 0 | 0 | 7.898 | 0 |
| 13 | 0 | 0 | 0 | 7.898 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.5487 | 0.213378 | standard |
| 7.55508 | 0.903734 | standard |
| 7.56026 | 0.781824 | standard |
| 7.56798 | 0.816907 | standard |
| 7.5732 | 0.998064 | standard |
| 7.57959 | 0.25004 | standard |
| 7.8825 | 0.250362 | standard |
| 7.88889 | 1.00013 | standard |
| 7.89406 | 0.817646 | standard |
| 7.90184 | 0.780614 | standard |
| 7.90701 | 0.904798 | standard |
| 7.9134 | 0.213557 | standard |
| 7.31692 | 0.0662392 | standard |
| 7.3787 | 0.224962 | standard |
| 7.47062 | 0.198995 | standard |
| 7.59875 | 0.425639 | standard |
| 7.66051 | 0.998713 | standard |
| 7.731 | 0.726703 | standard |
| 7.80161 | 1.0 | standard |
| 7.86328 | 0.425649 | standard |
| 7.99152 | 0.198986 | standard |
| 8.08339 | 0.224918 | standard |
| 8.14522 | 0.0662771 | standard |
| 7.39849 | 0.092268 | standard |
| 7.45114 | 0.373749 | standard |
| 7.50433 | 0.377591 | standard |
| 7.58784 | 0.51712 | standard |
| 7.63597 | 1.0 | standard |
| 7.68853 | 0.365462 | standard |
| 7.77351 | 0.365452 | standard |
| 7.82607 | 0.999904 | standard |
| 7.87435 | 0.51777 | standard |
| 7.95776 | 0.377042 | standard |
| 8.01095 | 0.37383 | standard |
| 8.06355 | 0.092312 | standard |
| 7.44089 | 0.110491 | standard |
| 7.48371 | 0.470162 | standard |
| 7.52323 | 0.477321 | standard |
| 7.5826 | 0.608641 | standard |
| 7.6213 | 1.00001 | standard |
| 7.66423 | 0.324257 | standard |
| 7.79792 | 0.324404 | standard |
| 7.84079 | 0.998108 | standard |
| 7.87952 | 0.61025 | standard |
| 7.93887 | 0.47772 | standard |
| 7.97833 | 0.470216 | standard |
| 8.02126 | 0.110377 | standard |
| 7.45502 | 0.118281 | standard |
| 7.49396 | 0.510626 | standard |
| 7.52897 | 0.511087 | standard |
| 7.58134 | 0.642044 | standard |
| 7.61597 | 1.00002 | standard |
| 7.65504 | 0.312791 | standard |
| 7.80704 | 0.313421 | standard |
| 7.84612 | 0.998166 | standard |
| 7.8807 | 0.64221 | standard |
| 7.93312 | 0.51083 | standard |
| 7.96813 | 0.510277 | standard |
| 8.00708 | 0.118261 | standard |
| 7.46631 | 0.125166 | standard |
| 7.50193 | 0.545119 | standard |
| 7.53333 | 0.537571 | standard |
| 7.58031 | 0.667183 | standard |
| 7.61155 | 1.0 | standard |
| 7.64725 | 0.304141 | standard |
| 7.81479 | 0.304029 | standard |
| 7.85055 | 0.99813 | standard |
| 7.88173 | 0.667383 | standard |
| 7.92871 | 0.537495 | standard |
| 7.96016 | 0.544605 | standard |
| 7.99578 | 0.12519 | standard |
| 7.5164 | 0.168445 | standard |
| 7.53519 | 0.73592 | standard |
| 7.55076 | 0.67132 | standard |
| 7.57409 | 0.764567 | standard |
| 7.58964 | 0.999909 | standard |
| 7.60857 | 0.268577 | standard |
| 7.85358 | 0.269075 | standard |
| 7.87241 | 1.0 | standard |
| 7.88796 | 0.764584 | standard |
| 7.91129 | 0.671319 | standard |
| 7.92686 | 0.735894 | standard |
| 7.94569 | 0.168378 | standard |
| 7.53267 | 0.189793 | standard |
| 7.54533 | 0.819457 | standard |
| 7.55573 | 0.727365 | standard |
| 7.57128 | 0.796557 | standard |
| 7.58161 | 1.00004 | standard |
| 7.5943 | 0.260255 | standard |
| 7.86774 | 0.260206 | standard |
| 7.88043 | 0.999624 | standard |
| 7.89082 | 0.794425 | standard |
| 7.90637 | 0.727136 | standard |
| 7.91671 | 0.819864 | standard |
| 7.92938 | 0.18984 | standard |
| 7.5407 | 0.200742 | standard |
| 7.55028 | 0.859263 | standard |
| 7.55801 | 0.753298 | standard |
| 7.56973 | 0.806301 | standard |
| 7.57746 | 1.00014 | standard |
| 7.58705 | 0.254391 | standard |
| 7.8751 | 0.254838 | standard |
| 7.88464 | 0.998078 | standard |
| 7.89242 | 0.805982 | standard |
| 7.90403 | 0.753081 | standard |
| 7.91181 | 0.860248 | standard |
| 7.92134 | 0.20112 | standard |
| 7.54554 | 0.208401 | standard |
| 7.5532 | 0.887039 | standard |
| 7.55941 | 0.770601 | standard |
| 7.56868 | 0.814625 | standard |
| 7.57488 | 1.0003 | standard |
| 7.58255 | 0.25218 | standard |
| 7.87949 | 0.252148 | standard |
| 7.88716 | 1.00021 | standard |
| 7.89336 | 0.814291 | standard |
| 7.90268 | 0.770151 | standard |
| 7.90894 | 0.88631 | standard |
| 7.91655 | 0.208966 | standard |
| 7.5487 | 0.213379 | standard |
| 7.55508 | 0.903733 | standard |
| 7.56026 | 0.781824 | standard |
| 7.56798 | 0.816908 | standard |
| 7.5732 | 0.998064 | standard |
| 7.57959 | 0.250042 | standard |
| 7.8825 | 0.250364 | standard |
| 7.88889 | 1.00013 | standard |
| 7.89406 | 0.817647 | standard |
| 7.90184 | 0.780614 | standard |
| 7.90701 | 0.904796 | standard |
| 7.9134 | 0.213558 | standard |
| 7.55097 | 0.217456 | standard |
| 7.55642 | 0.917825 | standard |
| 7.56085 | 0.789655 | standard |
| 7.56753 | 0.821673 | standard |
| 7.57196 | 1.00013 | standard |
| 7.57742 | 0.249186 | standard |
| 7.88462 | 0.248375 | standard |
| 7.89013 | 0.998382 | standard |
| 7.89456 | 0.820653 | standard |
| 7.90119 | 0.788934 | standard |
| 7.90567 | 0.915344 | standard |
| 7.91113 | 0.217643 | standard |
| 7.55186 | 0.218667 | standard |
| 7.55696 | 0.921325 | standard |
| 7.5611 | 0.791592 | standard |
| 7.56733 | 0.823013 | standard |
| 7.57147 | 1.00013 | standard |
| 7.57658 | 0.248691 | standard |
| 7.88551 | 0.248331 | standard |
| 7.89063 | 0.998204 | standard |
| 7.89476 | 0.821509 | standard |
| 7.90099 | 0.793045 | standard |
| 7.90513 | 0.923098 | standard |
| 7.91024 | 0.218975 | standard |
| 7.55265 | 0.220486 | standard |
| 7.55741 | 0.927832 | standard |
| 7.5613 | 0.794271 | standard |
| 7.56713 | 0.824131 | standard |
| 7.57102 | 0.998018 | standard |
| 7.57579 | 0.248819 | standard |
| 7.88625 | 0.247861 | standard |
| 7.89107 | 1.00013 | standard |
| 7.89496 | 0.822426 | standard |
| 7.90079 | 0.797291 | standard |
| 7.90463 | 0.92889 | standard |
| 7.90945 | 0.220094 | standard |
| 7.55398 | 0.223187 | standard |
| 7.5582 | 0.934728 | standard |
| 7.56165 | 0.793377 | standard |
| 7.56683 | 0.833059 | standard |
| 7.57028 | 0.999962 | standard |
| 7.57456 | 0.246652 | standard |
| 7.88754 | 0.248301 | standard |
| 7.89176 | 1.00014 | standard |
| 7.89521 | 0.833086 | standard |
| 7.90039 | 0.793354 | standard |
| 7.90384 | 0.934575 | standard |
| 7.90812 | 0.221704 | standard |
| 7.55447 | 0.222564 | standard |
| 7.55855 | 0.934979 | standard |
| 7.5618 | 0.793452 | standard |
| 7.56673 | 0.833564 | standard |
| 7.56998 | 1.00014 | standard |
| 7.57401 | 0.247377 | standard |
| 7.88803 | 0.247196 | standard |
| 7.89206 | 0.998678 | standard |
| 7.89536 | 0.829319 | standard |
| 7.90029 | 0.795722 | standard |
| 7.90355 | 0.938031 | standard |
| 7.90757 | 0.223599 | standard |
| 7.55496 | 0.229182 | standard |
| 7.55879 | 0.940079 | standard |
| 7.56195 | 0.796906 | standard |
| 7.56658 | 0.826688 | standard |
| 7.56968 | 1.00014 | standard |
| 7.57352 | 0.24709 | standard |
| 7.88852 | 0.246921 | standard |
| 7.89236 | 0.998647 | standard |
| 7.89551 | 0.827818 | standard |
| 7.90015 | 0.795771 | standard |
| 7.90325 | 0.941528 | standard |
| 7.90708 | 0.229347 | standard |
| 7.55713 | 0.233325 | standard |
| 7.56008 | 0.976397 | standard |
| 7.56255 | 0.829354 | standard |
| 7.56608 | 0.827837 | standard |
| 7.5685 | 1.00013 | standard |
| 7.57145 | 0.246849 | standard |
| 7.89065 | 0.24575 | standard |
| 7.8936 | 0.993996 | standard |
| 7.89601 | 0.832198 | standard |
| 7.8996 | 0.833072 | standard |
| 7.90196 | 0.980183 | standard |
| 7.90491 | 0.233757 | standard |