[5-(2-Thienyl)-3-isoxazolyl]methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.20378 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2 | |
| Note 1 | 17,18 missing(saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [5-(2-Thienyl)-3-isoxazolyl]methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 7.227 | 5.018 | 4.278 | 0 | 0 | 0 |
| 14 | 0 | 7.667 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 7.662 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 6.709 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 4.798 | 12.55 |
| 18 | 0 | 0 | 0 | 0 | 0 | 4.796 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.79659 | 1.00063 | standard |
| 6.70876 | 0.501789 | standard |
| 7.21953 | 0.142803 | standard |
| 7.22725 | 0.241424 | standard |
| 7.23498 | 0.142803 | standard |
| 7.65812 | 0.30966 | standard |
| 7.66361 | 0.421055 | standard |
| 7.67118 | 0.292897 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.502641 | standard |
| 7.09947 | 0.096255 | standard |
| 7.22349 | 0.196487 | standard |
| 7.32589 | 0.226678 | standard |
| 7.61485 | 0.637744 | standard |
| 7.72338 | 0.352646 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.501171 | standard |
| 7.14455 | 0.107387 | standard |
| 7.2219 | 0.216783 | standard |
| 7.29688 | 0.194436 | standard |
| 7.62944 | 0.604686 | standard |
| 7.70453 | 0.396195 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.50067 | standard |
| 7.16625 | 0.114461 | standard |
| 7.22412 | 0.226985 | standard |
| 7.281 | 0.179861 | standard |
| 7.63747 | 0.586076 | standard |
| 7.69406 | 0.410781 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.500539 | standard |
| 7.17331 | 0.117125 | standard |
| 7.22461 | 0.230588 | standard |
| 7.27538 | 0.175286 | standard |
| 7.64024 | 0.579081 | standard |
| 7.69058 | 0.412886 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.500447 | standard |
| 7.17899 | 0.119361 | standard |
| 7.22506 | 0.233129 | standard |
| 7.27094 | 0.1716 | standard |
| 7.64251 | 0.572855 | standard |
| 7.68774 | 0.413603 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.50023 | standard |
| 7.20371 | 0.129911 | standard |
| 7.22675 | 0.23795 | standard |
| 7.24975 | 0.156075 | standard |
| 7.65318 | 0.507723 | standard |
| 7.67362 | 0.378817 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.500331 | standard |
| 7.21167 | 0.133985 | standard |
| 7.22707 | 0.24156 | standard |
| 7.24246 | 0.15144 | standard |
| 7.65769 | 0.431888 | standard |
| 7.66898 | 0.35657 | standard |
| 7.67489 | 0.329067 | standard |
| 4.79659 | 1.00028 | standard |
| 6.70876 | 0.500898 | standard |
| 7.2157 | 0.138741 | standard |
| 7.22717 | 0.242084 | standard |
| 7.23872 | 0.146943 | standard |
| 7.65694 | 0.36168 | standard |
| 7.66065 | 0.391384 | standard |
| 7.66678 | 0.356954 | standard |
| 7.67307 | 0.310228 | standard |
| 4.79659 | 1.00044 | standard |
| 6.70876 | 0.501298 | standard |
| 7.21806 | 0.141488 | standard |
| 7.22727 | 0.243067 | standard |
| 7.23645 | 0.144355 | standard |
| 7.65755 | 0.327226 | standard |
| 7.66222 | 0.38722 | standard |
| 7.66547 | 0.373914 | standard |
| 7.67191 | 0.299263 | standard |
| 4.79659 | 1.00063 | standard |
| 6.70876 | 0.501789 | standard |
| 7.21953 | 0.142804 | standard |
| 7.22725 | 0.241425 | standard |
| 7.23498 | 0.142804 | standard |
| 7.65812 | 0.309661 | standard |
| 7.66361 | 0.421059 | standard |
| 7.67118 | 0.292898 | standard |
| 4.79659 | 1.00086 | standard |
| 6.70876 | 0.502426 | standard |
| 7.22071 | 0.143339 | standard |
| 7.22725 | 0.242417 | standard |
| 7.2339 | 0.142891 | standard |
| 7.65856 | 0.299972 | standard |
| 7.664 | 0.482722 | standard |
| 7.67061 | 0.28703 | standard |
| 4.79659 | 1.00098 | standard |
| 6.70876 | 0.502781 | standard |
| 7.2211 | 0.142976 | standard |
| 7.2273 | 0.243719 | standard |
| 7.2334 | 0.143458 | standard |
| 7.65874 | 0.295837 | standard |
| 7.66406 | 0.51357 | standard |
| 7.67032 | 0.285693 | standard |
| 4.79659 | 1.00112 | standard |
| 6.70876 | 0.50316 | standard |
| 7.2215 | 0.143158 | standard |
| 7.2273 | 0.241122 | standard |
| 7.23301 | 0.143677 | standard |
| 7.65893 | 0.293475 | standard |
| 7.66407 | 0.530497 | standard |
| 7.67013 | 0.283668 | standard |
| 4.79659 | 1.00141 | standard |
| 6.70876 | 0.503992 | standard |
| 7.22219 | 0.143591 | standard |
| 7.2273 | 0.245989 | standard |
| 7.23242 | 0.143591 | standard |
| 7.65921 | 0.289484 | standard |
| 7.66407 | 0.526427 | standard |
| 7.66984 | 0.280238 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.50606 | standard |
| 7.22248 | 0.144392 | standard |
| 7.2273 | 0.244944 | standard |
| 7.23212 | 0.144392 | standard |
| 7.6593 | 0.288001 | standard |
| 7.66412 | 0.505899 | standard |
| 7.66965 | 0.28086 | standard |
| 4.79664 | 1.0 | standard |
| 6.70876 | 0.506712 | standard |
| 7.22268 | 0.144275 | standard |
| 7.2273 | 0.242696 | standard |
| 7.23193 | 0.144275 | standard |
| 7.65939 | 0.28662 | standard |
| 7.66412 | 0.480881 | standard |
| 7.66955 | 0.279647 | standard |
| 4.78697 | 0.0139841 | standard |
| 4.79664 | 1.0 | standard |
| 4.80621 | 0.0141629 | standard |
| 6.70876 | 0.511273 | standard |
| 7.22376 | 0.145703 | standard |
| 7.2273 | 0.246164 | standard |
| 7.23084 | 0.145703 | standard |
| 7.65988 | 0.282817 | standard |
| 7.66329 | 0.327923 | standard |
| 7.66504 | 0.325431 | standard |
| 7.66897 | 0.277655 | standard |