4-Methyl-2,1,3-benzoxadiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.07784 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6N2O/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3 | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Methyl-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
| 11 | 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|
| 11 | 2.616 | -14.0 | -14.0 | 0 | 0 | 0 |
| 12 | 0 | 2.616 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.616 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.457 | 6.325 | 9.105 |
| 15 | 0 | 0 | 0 | 0 | 7.288 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.696 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.61643 | 1.0 | standard |
| 7.28251 | 0.160332 | standard |
| 7.29306 | 0.180417 | standard |
| 7.44453 | 0.0867101 | standard |
| 7.45511 | 0.0865303 | standard |
| 7.45965 | 0.104999 | standard |
| 7.4702 | 0.0869227 | standard |
| 7.68872 | 0.178958 | standard |
| 7.70384 | 0.157695 | standard |
| 2.61643 | 1.0 | standard |
| 7.21659 | 0.06829 | standard |
| 7.28776 | 0.199199 | standard |
| 7.34269 | 0.183311 | standard |
| 7.47696 | 0.218824 | standard |
| 7.53483 | 0.117236 | standard |
| 7.61682 | 0.251659 | standard |
| 7.6855 | 0.109378 | standard |
| 7.80283 | 0.0426123 | standard |
| 7.86939 | 0.0278511 | standard |
| 2.61643 | 1.0 | standard |
| 7.23202 | 0.0686663 | standard |
| 7.33058 | 0.25338 | standard |
| 7.47305 | 0.175511 | standard |
| 7.56961 | 0.112327 | standard |
| 7.64161 | 0.175103 | standard |
| 7.77827 | 0.059668 | standard |
| 2.61643 | 1.0 | standard |
| 7.24268 | 0.086966 | standard |
| 7.31549 | 0.209349 | standard |
| 7.36237 | 0.112932 | standard |
| 7.4704 | 0.156653 | standard |
| 7.54503 | 0.102852 | standard |
| 7.65519 | 0.199384 | standard |
| 7.76217 | 0.0843065 | standard |
| 2.61643 | 1.0 | standard |
| 7.24743 | 0.0967611 | standard |
| 7.31373 | 0.212964 | standard |
| 7.37246 | 0.103128 | standard |
| 7.46929 | 0.150421 | standard |
| 7.53649 | 0.101004 | standard |
| 7.65817 | 0.206064 | standard |
| 7.7546 | 0.0946592 | standard |
| 2.61643 | 1.0 | standard |
| 7.25159 | 0.104686 | standard |
| 7.31214 | 0.21306 | standard |
| 7.3806 | 0.0982087 | standard |
| 7.46838 | 0.145294 | standard |
| 7.52953 | 0.098205 | standard |
| 7.66073 | 0.208727 | standard |
| 7.74834 | 0.101909 | standard |
| 2.61643 | 1.0 | standard |
| 7.27083 | 0.138668 | standard |
| 7.30212 | 0.198715 | standard |
| 7.41856 | 0.0883935 | standard |
| 7.45031 | 0.0679713 | standard |
| 7.46359 | 0.12217 | standard |
| 7.49498 | 0.0892642 | standard |
| 7.67568 | 0.196712 | standard |
| 7.72079 | 0.136028 | standard |
| 2.61643 | 1.0 | standard |
| 7.27681 | 0.149922 | standard |
| 7.29781 | 0.190221 | standard |
| 7.43154 | 0.0872439 | standard |
| 7.45277 | 0.0772957 | standard |
| 7.46171 | 0.113876 | standard |
| 7.48269 | 0.088072 | standard |
| 7.68188 | 0.188597 | standard |
| 7.71212 | 0.147237 | standard |
| 2.61643 | 1.0 | standard |
| 7.27974 | 0.155252 | standard |
| 7.29549 | 0.185531 | standard |
| 7.43799 | 0.086907 | standard |
| 7.45388 | 0.0819444 | standard |
| 7.46063 | 0.109517 | standard |
| 7.47645 | 0.0875708 | standard |
| 7.6852 | 0.183863 | standard |
| 7.70791 | 0.152665 | standard |
| 2.61643 | 1.0 | standard |
| 7.28137 | 0.158407 | standard |
| 7.294 | 0.18253 | standard |
| 7.44195 | 0.0867771 | standard |
| 7.45464 | 0.084774 | standard |
| 7.46004 | 0.10682 | standard |
| 7.47268 | 0.0873178 | standard |
| 7.68728 | 0.18076 | standard |
| 7.70548 | 0.155902 | standard |
| 2.61643 | 1.0 | standard |
| 7.28251 | 0.160338 | standard |
| 7.29306 | 0.180693 | standard |
| 7.44453 | 0.0867111 | standard |
| 7.45511 | 0.0865342 | standard |
| 7.45965 | 0.105006 | standard |
| 7.4702 | 0.0871847 | standard |
| 7.68872 | 0.178962 | standard |
| 7.70384 | 0.157938 | standard |
| 2.61643 | 1.0 | standard |
| 7.28335 | 0.161808 | standard |
| 7.29237 | 0.179295 | standard |
| 7.44641 | 0.0866661 | standard |
| 7.4555 | 0.0878746 | standard |
| 7.45936 | 0.103791 | standard |
| 7.46842 | 0.0870856 | standard |
| 7.68971 | 0.17723 | standard |
| 7.7027 | 0.15958 | standard |
| 2.61643 | 1.0 | standard |
| 7.28365 | 0.162893 | standard |
| 7.29207 | 0.178408 | standard |
| 7.44711 | 0.0866712 | standard |
| 7.45559 | 0.0886952 | standard |
| 7.45916 | 0.103126 | standard |
| 7.46762 | 0.0873816 | standard |
| 7.69011 | 0.176913 | standard |
| 7.70226 | 0.159973 | standard |
| 2.61643 | 1.0 | standard |
| 7.28394 | 0.163391 | standard |
| 7.29177 | 0.177679 | standard |
| 7.4478 | 0.0866723 | standard |
| 7.45568 | 0.0892579 | standard |
| 7.45907 | 0.102345 | standard |
| 7.46703 | 0.0869265 | standard |
| 7.69051 | 0.175556 | standard |
| 7.70186 | 0.160975 | standard |
| 2.61643 | 1.0 | standard |
| 7.28434 | 0.164194 | standard |
| 7.29137 | 0.176935 | standard |
| 7.44879 | 0.0866402 | standard |
| 7.45588 | 0.0901308 | standard |
| 7.45887 | 0.101577 | standard |
| 7.46594 | 0.0869345 | standard |
| 7.6911 | 0.174756 | standard |
| 7.70121 | 0.161696 | standard |
| 2.61643 | 1.0 | standard |
| 7.28454 | 0.164108 | standard |
| 7.29118 | 0.176231 | standard |
| 7.44929 | 0.0866232 | standard |
| 7.45597 | 0.0895862 | standard |
| 7.45887 | 0.10094 | standard |
| 7.46554 | 0.0866426 | standard |
| 7.6913 | 0.17395 | standard |
| 7.70092 | 0.162233 | standard |
| 2.61643 | 1.0 | standard |
| 7.28474 | 0.165088 | standard |
| 7.29108 | 0.176067 | standard |
| 7.44968 | 0.0866292 | standard |
| 7.45607 | 0.0908702 | standard |
| 7.45877 | 0.101025 | standard |
| 7.46515 | 0.0867505 | standard |
| 7.6916 | 0.174362 | standard |
| 7.70067 | 0.162313 | standard |
| 2.61643 | 1.0 | standard |
| 7.28543 | 0.168067 | standard |
| 7.29038 | 0.173144 | standard |
| 7.45147 | 0.0866773 | standard |
| 7.45635 | 0.0927368 | standard |
| 7.45848 | 0.0979308 | standard |
| 7.46336 | 0.0874075 | standard |
| 7.69259 | 0.171864 | standard |
| 7.69963 | 0.165426 | standard |