2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03227 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11) | |
| Note 1 | garbage in aromatic region 7.85,7.36 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | |
|---|---|---|---|---|
| 14 | 7.191 | 5.869 | 4.307 | 0 |
| 15 | 0 | 7.614 | 0 | 0 |
| 16 | 0 | 0 | 7.692 | 0 |
| 17 | 0 | 0 | 0 | 7.943 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.1825 | 0.266579 | standard |
| 7.18988 | 0.340077 | standard |
| 7.19205 | 0.347899 | standard |
| 7.1994 | 0.27829 | standard |
| 7.60958 | 0.525643 | standard |
| 7.61938 | 0.503319 | standard |
| 7.68874 | 0.526416 | standard |
| 7.69584 | 0.526332 | standard |
| 7.94313 | 1.0 | standard |
| 7.04882 | 0.164396 | standard |
| 7.16219 | 0.287325 | standard |
| 7.18962 | 0.32578 | standard |
| 7.29764 | 0.436842 | standard |
| 7.55456 | 0.71757 | standard |
| 7.64675 | 0.72732 | standard |
| 7.69416 | 0.551172 | standard |
| 7.75061 | 0.49473 | standard |
| 7.94309 | 1.0 | standard |
| 7.09917 | 0.19287 | standard |
| 7.17354 | 0.315264 | standard |
| 7.19402 | 0.345075 | standard |
| 7.26673 | 0.379493 | standard |
| 7.57141 | 0.647086 | standard |
| 7.6628 | 0.938994 | standard |
| 7.73001 | 0.492938 | standard |
| 7.94312 | 1.0 | standard |
| 7.12344 | 0.21018 | standard |
| 7.17919 | 0.326513 | standard |
| 7.19467 | 0.349481 | standard |
| 7.24956 | 0.348643 | standard |
| 7.5811 | 0.611884 | standard |
| 7.66385 | 0.810674 | standard |
| 7.72021 | 0.495241 | standard |
| 7.94313 | 1.0 | standard |
| 7.13134 | 0.216298 | standard |
| 7.18092 | 0.329698 | standard |
| 7.19471 | 0.35028 | standard |
| 7.24352 | 0.339679 | standard |
| 7.58445 | 0.600267 | standard |
| 7.6512 | 0.587577 | standard |
| 7.66876 | 0.681347 | standard |
| 7.71704 | 0.496699 | standard |
| 7.94313 | 1.0 | standard |
| 7.13755 | 0.221353 | standard |
| 7.18212 | 0.331521 | standard |
| 7.19464 | 0.350197 | standard |
| 7.23867 | 0.332487 | standard |
| 7.58721 | 0.59095 | standard |
| 7.64626 | 0.528075 | standard |
| 7.67148 | 0.629718 | standard |
| 7.71449 | 0.49832 | standard |
| 7.94313 | 1.0 | standard |
| 7.16501 | 0.245722 | standard |
| 7.18723 | 0.341199 | standard |
| 7.19344 | 0.350378 | standard |
| 7.21562 | 0.301365 | standard |
| 7.60027 | 0.55112 | standard |
| 7.62958 | 0.487946 | standard |
| 7.68177 | 0.552755 | standard |
| 7.70319 | 0.509165 | standard |
| 7.94313 | 1.0 | standard |
| 7.1738 | 0.254171 | standard |
| 7.18872 | 0.344965 | standard |
| 7.19276 | 0.35108 | standard |
| 7.20761 | 0.291402 | standard |
| 7.60492 | 0.538223 | standard |
| 7.62443 | 0.494432 | standard |
| 7.68518 | 0.541709 | standard |
| 7.69949 | 0.51379 | standard |
| 7.94313 | 1.0 | standard |
| 7.17815 | 0.258509 | standard |
| 7.18936 | 0.345905 | standard |
| 7.19238 | 0.350503 | standard |
| 7.20356 | 0.286442 | standard |
| 7.6072 | 0.531899 | standard |
| 7.62185 | 0.498673 | standard |
| 7.68696 | 0.537206 | standard |
| 7.69766 | 0.516338 | standard |
| 7.94313 | 1.0 | standard |
| 7.18082 | 0.265647 | standard |
| 7.18966 | 0.340946 | standard |
| 7.1922 | 0.350034 | standard |
| 7.20109 | 0.279292 | standard |
| 7.60868 | 0.528235 | standard |
| 7.62037 | 0.501525 | standard |
| 7.68805 | 0.526894 | standard |
| 7.69653 | 0.526749 | standard |
| 7.94313 | 1.0 | standard |
| 7.1825 | 0.26658 | standard |
| 7.18988 | 0.34008 | standard |
| 7.19205 | 0.3479 | standard |
| 7.1994 | 0.27829 | standard |
| 7.60958 | 0.525644 | standard |
| 7.61938 | 0.503319 | standard |
| 7.68874 | 0.526417 | standard |
| 7.69584 | 0.526333 | standard |
| 7.94313 | 1.0 | standard |
| 7.18369 | 0.272236 | standard |
| 7.19003 | 0.34466 | standard |
| 7.19187 | 0.34466 | standard |
| 7.19822 | 0.272236 | standard |
| 7.61027 | 0.514273 | standard |
| 7.61869 | 0.514347 | standard |
| 7.68923 | 0.526045 | standard |
| 7.69535 | 0.525993 | standard |
| 7.94313 | 1.0 | standard |
| 7.18418 | 0.272243 | standard |
| 7.19013 | 0.347379 | standard |
| 7.19177 | 0.34738 | standard |
| 7.19772 | 0.272243 | standard |
| 7.61057 | 0.51435 | standard |
| 7.61839 | 0.51441 | standard |
| 7.68943 | 0.525883 | standard |
| 7.69515 | 0.52584 | standard |
| 7.94313 | 1.0 | standard |
| 7.18468 | 0.27244 | standard |
| 7.19021 | 0.345583 | standard |
| 7.19179 | 0.345583 | standard |
| 7.19733 | 0.272441 | standard |
| 7.61076 | 0.514341 | standard |
| 7.61809 | 0.514391 | standard |
| 7.68963 | 0.52618 | standard |
| 7.69495 | 0.526145 | standard |
| 7.94313 | 1.0 | standard |
| 7.18537 | 0.272384 | standard |
| 7.19028 | 0.343997 | standard |
| 7.19172 | 0.343997 | standard |
| 7.19664 | 0.272384 | standard |
| 7.61116 | 0.514201 | standard |
| 7.6177 | 0.514236 | standard |
| 7.68992 | 0.526118 | standard |
| 7.69466 | 0.526094 | standard |
| 7.94313 | 1.0 | standard |
| 7.18566 | 0.272217 | standard |
| 7.1904 | 0.351899 | standard |
| 7.1916 | 0.3519 | standard |
| 7.19634 | 0.272218 | standard |
| 7.61136 | 0.514415 | standard |
| 7.6175 | 0.514444 | standard |
| 7.69002 | 0.525532 | standard |
| 7.69456 | 0.525511 | standard |
| 7.94313 | 1.0 | standard |
| 7.18596 | 0.27262 | standard |
| 7.19037 | 0.345679 | standard |
| 7.19164 | 0.345679 | standard |
| 7.19604 | 0.27262 | standard |
| 7.61156 | 0.514352 | standard |
| 7.6174 | 0.514377 | standard |
| 7.69012 | 0.526304 | standard |
| 7.69436 | 0.526287 | standard |
| 7.94313 | 1.0 | standard |
| 7.18715 | 0.272763 | standard |
| 7.19054 | 0.348823 | standard |
| 7.19146 | 0.348507 | standard |
| 7.19496 | 0.27173 | standard |
| 7.61215 | 0.513923 | standard |
| 7.61671 | 0.513934 | standard |
| 7.69061 | 0.526346 | standard |
| 7.69387 | 0.526338 | standard |
| 7.94313 | 1.0 | standard |