6-Chlorobenzo[d]isoxazol-3-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03172 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Chlorobenzo[d]isoxazol-3-ol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | |
|---|---|---|---|
| 12 | 7.262 | 8.904 | 1.485 |
| 13 | 0 | 7.608 | 0 |
| 14 | 0 | 0 | 7.43 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.25343 | 0.483534 | standard |
| 7.25525 | 0.485907 | standard |
| 7.26829 | 0.52746 | standard |
| 7.27012 | 0.525295 | standard |
| 7.42876 | 0.999693 | standard |
| 7.43049 | 1.00038 | standard |
| 7.60114 | 0.782063 | standard |
| 7.61601 | 0.719366 | standard |
| 7.1305 | 0.20591 | standard |
| 7.35417 | 0.796591 | standard |
| 7.4177 | 1.0 | standard |
| 7.5304 | 0.906181 | standard |
| 7.75118 | 0.268424 | standard |
| 7.18141 | 0.301994 | standard |
| 7.3296 | 0.717267 | standard |
| 7.42101 | 1.0 | standard |
| 7.54977 | 0.939566 | standard |
| 7.69743 | 0.413361 | standard |
| 7.19213 | 0.330289 | standard |
| 7.20438 | 0.35593 | standard |
| 7.31556 | 0.673797 | standard |
| 7.42301 | 1.0 | standard |
| 7.56165 | 0.917389 | standard |
| 7.67261 | 0.493985 | standard |
| 7.2005 | 0.347818 | standard |
| 7.2116 | 0.37285 | standard |
| 7.31053 | 0.654317 | standard |
| 7.42367 | 1.0 | standard |
| 7.43432 | 0.92061 | standard |
| 7.56597 | 0.905148 | standard |
| 7.66463 | 0.521405 | standard |
| 7.20717 | 0.36247 | standard |
| 7.2173 | 0.386782 | standard |
| 7.29651 | 0.589223 | standard |
| 7.30624 | 0.641321 | standard |
| 7.42423 | 1.00001 | standard |
| 7.43424 | 0.927378 | standard |
| 7.5696 | 0.894567 | standard |
| 7.65844 | 0.544047 | standard |
| 7.23575 | 0.430676 | standard |
| 7.24102 | 0.447743 | standard |
| 7.28011 | 0.548964 | standard |
| 7.28556 | 0.570459 | standard |
| 7.42689 | 1.00001 | standard |
| 7.43225 | 0.962348 | standard |
| 7.58755 | 0.831753 | standard |
| 7.63207 | 0.647901 | standard |
| 7.2447 | 0.454795 | standard |
| 7.24835 | 0.468253 | standard |
| 7.27433 | 0.538001 | standard |
| 7.27798 | 0.55066 | standard |
| 7.42776 | 1.0 | standard |
| 7.4314 | 0.974346 | standard |
| 7.5942 | 0.809008 | standard |
| 7.62385 | 0.684679 | standard |
| 7.24919 | 0.473004 | standard |
| 7.25184 | 0.483861 | standard |
| 7.27134 | 0.531392 | standard |
| 7.27417 | 0.54015 | standard |
| 7.4282 | 1.00016 | standard |
| 7.43102 | 0.98035 | standard |
| 7.59767 | 0.80043 | standard |
| 7.61988 | 0.706218 | standard |
| 7.25171 | 0.483245 | standard |
| 7.2539 | 0.48563 | standard |
| 7.26954 | 0.53588 | standard |
| 7.27174 | 0.53375 | standard |
| 7.42855 | 1.0 | standard |
| 7.43074 | 1.0 | standard |
| 7.59975 | 0.794746 | standard |
| 7.6175 | 0.718941 | standard |
| 7.25343 | 0.483533 | standard |
| 7.25525 | 0.485907 | standard |
| 7.26829 | 0.527461 | standard |
| 7.27012 | 0.525295 | standard |
| 7.42876 | 0.999693 | standard |
| 7.43049 | 1.00038 | standard |
| 7.60114 | 0.782058 | standard |
| 7.61601 | 0.719361 | standard |
| 7.25465 | 0.490563 | standard |
| 7.25631 | 0.493135 | standard |
| 7.26747 | 0.538726 | standard |
| 7.26895 | 0.536593 | standard |
| 7.42881 | 1.00026 | standard |
| 7.43047 | 1.00026 | standard |
| 7.60213 | 0.79245 | standard |
| 7.61482 | 0.737684 | standard |
| 7.25529 | 0.502304 | standard |
| 7.25656 | 0.504414 | standard |
| 7.26704 | 0.527714 | standard |
| 7.26849 | 0.525465 | standard |
| 7.42892 | 1.00025 | standard |
| 7.43037 | 1.00025 | standard |
| 7.60253 | 0.782318 | standard |
| 7.61443 | 0.731726 | standard |
| 7.25562 | 0.482078 | standard |
| 7.25703 | 0.484542 | standard |
| 7.26671 | 0.515274 | standard |
| 7.26812 | 0.512969 | standard |
| 7.42903 | 1.00008 | standard |
| 7.43026 | 1.00008 | standard |
| 7.60292 | 0.767686 | standard |
| 7.61403 | 0.721056 | standard |
| 7.25628 | 0.482702 | standard |
| 7.25755 | 0.485161 | standard |
| 7.26619 | 0.512426 | standard |
| 7.26746 | 0.510108 | standard |
| 7.4291 | 1.00079 | standard |
| 7.43019 | 1.00079 | standard |
| 7.60352 | 0.765427 | standard |
| 7.61343 | 0.723947 | standard |
| 7.25671 | 0.508475 | standard |
| 7.25772 | 0.51059 | standard |
| 7.26599 | 0.524111 | standard |
| 7.26717 | 0.521769 | standard |
| 7.42905 | 1.00001 | standard |
| 7.43023 | 1.00001 | standard |
| 7.60382 | 0.781029 | standard |
| 7.61314 | 0.740888 | standard |
| 7.25687 | 0.495795 | standard |
| 7.25796 | 0.498167 | standard |
| 7.26579 | 0.523313 | standard |
| 7.26687 | 0.521061 | standard |
| 7.42905 | 1.0 | standard |
| 7.43014 | 1.0 | standard |
| 7.60401 | 0.775763 | standard |
| 7.61294 | 0.737822 | standard |
| 7.25814 | 0.527073 | standard |
| 7.25887 | 0.529159 | standard |
| 7.26497 | 0.529161 | standard |
| 7.2657 | 0.527075 | standard |
| 7.42919 | 1.0014 | standard |
| 7.4301 | 1.0014 | standard |
| 7.60501 | 0.769535 | standard |
| 7.61185 | 0.769534 | standard |