5-(2-Thienyl)-1,3-oxazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02524 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5NOS/c1-2-7(10-3-1)6-4-8-5-9-6/h1-5H | |
| Note 1 | 12?13 | |
| Note 2 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-(2-Thienyl)-1,3-oxazole | 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 | |
|---|---|---|---|---|---|
| 11 | 7.178 | 3.555 | 5.076 | 0 | 0 |
| 12 | 0 | 7.476 | 0 | 0 | 0 |
| 13 | 0 | 0 | 7.536 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.356 | 0.4 |
| 15 | 0 | 0 | 0 | 0 | 8.154 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.17072 | 0.283544 | standard |
| 7.17691 | 0.361685 | standard |
| 7.17894 | 0.366859 | standard |
| 7.185 | 0.301854 | standard |
| 7.35654 | 1.0 | standard |
| 7.47262 | 0.559283 | standard |
| 7.47851 | 0.549721 | standard |
| 7.53221 | 0.547871 | standard |
| 7.54062 | 0.524276 | standard |
| 8.15365 | 0.988605 | standard |
| 7.05695 | 0.160136 | standard |
| 7.14815 | 0.2905 | standard |
| 7.17768 | 0.317668 | standard |
| 7.26673 | 0.521343 | standard |
| 7.3569 | 1.0 | standard |
| 7.44083 | 0.854592 | standard |
| 7.48465 | 0.882453 | standard |
| 7.60963 | 0.372512 | standard |
| 8.15375 | 0.884295 | standard |
| 7.09973 | 0.18973 | standard |
| 7.1611 | 0.323215 | standard |
| 7.18067 | 0.34072 | standard |
| 7.24106 | 0.415096 | standard |
| 7.35657 | 0.960863 | standard |
| 7.44974 | 0.698356 | standard |
| 7.50214 | 1.0 | standard |
| 7.583 | 0.421233 | standard |
| 8.1537 | 0.917434 | standard |
| 7.12049 | 0.218637 | standard |
| 7.16652 | 0.351201 | standard |
| 7.18134 | 0.364895 | standard |
| 7.22689 | 0.388791 | standard |
| 7.35657 | 1.0 | standard |
| 7.45543 | 0.670396 | standard |
| 7.50434 | 0.984216 | standard |
| 7.57058 | 0.465026 | standard |
| 8.1537 | 0.976974 | standard |
| 7.12716 | 0.226096 | standard |
| 7.16817 | 0.355289 | standard |
| 7.18139 | 0.367551 | standard |
| 7.22194 | 0.377152 | standard |
| 7.35651 | 1.00001 | standard |
| 7.45743 | 0.654287 | standard |
| 7.50837 | 0.821587 | standard |
| 7.56651 | 0.473646 | standard |
| 8.15365 | 0.982185 | standard |
| 7.13256 | 0.231991 | standard |
| 7.1694 | 0.35777 | standard |
| 7.18133 | 0.368771 | standard |
| 7.21788 | 0.367402 | standard |
| 7.35655 | 1.0 | standard |
| 7.45912 | 0.641117 | standard |
| 7.49547 | 0.644855 | standard |
| 7.51209 | 0.728287 | standard |
| 7.56336 | 0.479637 | standard |
| 8.1537 | 0.985801 | standard |
| 7.15585 | 0.260466 | standard |
| 7.17434 | 0.366958 | standard |
| 7.1803 | 0.372666 | standard |
| 7.19871 | 0.327729 | standard |
| 7.35654 | 1.0 | standard |
| 7.46703 | 0.593605 | standard |
| 7.4846 | 0.541652 | standard |
| 7.52419 | 0.586128 | standard |
| 7.54947 | 0.508349 | standard |
| 8.1537 | 0.996633 | standard |
| 7.16343 | 0.271949 | standard |
| 7.17573 | 0.37155 | standard |
| 7.17965 | 0.375252 | standard |
| 7.19191 | 0.316896 | standard |
| 7.35654 | 1.0 | standard |
| 7.46977 | 0.582183 | standard |
| 7.48155 | 0.545077 | standard |
| 7.52816 | 0.569224 | standard |
| 7.54497 | 0.519972 | standard |
| 8.1537 | 0.998514 | standard |
| 7.16707 | 0.275734 | standard |
| 7.17638 | 0.371537 | standard |
| 7.17927 | 0.374237 | standard |
| 7.18856 | 0.309301 | standard |
| 7.35654 | 1.0 | standard |
| 7.47125 | 0.5746 | standard |
| 7.47998 | 0.546435 | standard |
| 7.53014 | 0.558958 | standard |
| 7.5428 | 0.522779 | standard |
| 8.1537 | 0.999171 | standard |
| 7.16934 | 0.279524 | standard |
| 7.17666 | 0.369658 | standard |
| 7.17907 | 0.37164 | standard |
| 7.18649 | 0.305682 | standard |
| 7.35654 | 1.0 | standard |
| 7.47213 | 0.571301 | standard |
| 7.4791 | 0.548618 | standard |
| 7.53142 | 0.554716 | standard |
| 7.54151 | 0.526007 | standard |
| 8.1537 | 0.99947 | standard |
| 7.17072 | 0.283544 | standard |
| 7.17691 | 0.361688 | standard |
| 7.17894 | 0.366861 | standard |
| 7.185 | 0.301855 | standard |
| 7.35654 | 1.0 | standard |
| 7.47262 | 0.559284 | standard |
| 7.47851 | 0.549722 | standard |
| 7.53221 | 0.547871 | standard |
| 7.54062 | 0.524276 | standard |
| 8.15365 | 0.988605 | standard |
| 7.1718 | 0.288226 | standard |
| 7.17708 | 0.369905 | standard |
| 7.17877 | 0.376797 | standard |
| 7.18402 | 0.29903 | standard |
| 7.35654 | 1.0 | standard |
| 7.47312 | 0.560988 | standard |
| 7.47812 | 0.561072 | standard |
| 7.53281 | 0.552012 | standard |
| 7.54003 | 0.531557 | standard |
| 8.1537 | 0.999729 | standard |
| 7.17219 | 0.291238 | standard |
| 7.17716 | 0.374102 | standard |
| 7.17866 | 0.374103 | standard |
| 7.18362 | 0.291247 | standard |
| 7.35654 | 0.98688 | standard |
| 7.47321 | 0.556365 | standard |
| 7.47792 | 0.556432 | standard |
| 7.53301 | 0.53803 | standard |
| 7.53973 | 0.537913 | standard |
| 8.15365 | 1.00115 | standard |
| 7.17259 | 0.292456 | standard |
| 7.17724 | 0.373885 | standard |
| 7.17868 | 0.373886 | standard |
| 7.18333 | 0.292463 | standard |
| 7.35649 | 1.00127 | standard |
| 7.47341 | 0.558809 | standard |
| 7.47782 | 0.558865 | standard |
| 7.5332 | 0.540237 | standard |
| 7.53953 | 0.540139 | standard |
| 8.15365 | 1.00107 | standard |
| 7.17318 | 0.289933 | standard |
| 7.17731 | 0.369778 | standard |
| 7.17861 | 0.369779 | standard |
| 7.18274 | 0.289938 | standard |
| 7.35654 | 1.0 | standard |
| 7.4736 | 0.55399 | standard |
| 7.47753 | 0.554028 | standard |
| 7.5336 | 0.535492 | standard |
| 7.53924 | 0.535425 | standard |
| 8.1537 | 0.999838 | standard |
| 7.17348 | 0.29225 | standard |
| 7.1773 | 0.372696 | standard |
| 7.17851 | 0.372258 | standard |
| 7.18244 | 0.290926 | standard |
| 7.35654 | 1.0 | standard |
| 7.4737 | 0.555714 | standard |
| 7.47743 | 0.555746 | standard |
| 7.5337 | 0.537344 | standard |
| 7.53904 | 0.537287 | standard |
| 8.1537 | 0.999854 | standard |
| 7.17367 | 0.292165 | standard |
| 7.1774 | 0.375252 | standard |
| 7.17852 | 0.375252 | standard |
| 7.18224 | 0.292169 | standard |
| 7.35654 | 1.0 | standard |
| 7.4738 | 0.55794 | standard |
| 7.47733 | 0.557967 | standard |
| 7.5339 | 0.539523 | standard |
| 7.53894 | 0.539474 | standard |
| 8.1537 | 0.999868 | standard |
| 7.17466 | 0.292331 | standard |
| 7.17758 | 0.382336 | standard |
| 7.17834 | 0.382336 | standard |
| 7.18126 | 0.292333 | standard |
| 7.35649 | 1.00335 | standard |
| 7.47419 | 0.557917 | standard |
| 7.47694 | 0.55793 | standard |
| 7.53439 | 0.539524 | standard |
| 7.53835 | 0.539502 | standard |
| 8.15365 | 1.00327 | standard |