Methyl 3-amino-4-methylthiophene-2-carboxylate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02934 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3 | |
| Note 1 | 115,16,17?12,13,14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 3-amino-4-methylthiophene-2-carboxylate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 2.07 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.07 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.07 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 3.834 | -14.0 | -14.0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 3.834 | -14.0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 3.834 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.245 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.06981 | 0.999296 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.331377 | standard |
| 2.06981 | 0.999292 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.331717 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.998681 | standard |
| 7.24476 | 0.333007 | standard |
| 2.06981 | 0.998603 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.331971 | standard |
| 2.06981 | 0.997577 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.332626 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.999929 | standard |
| 7.24476 | 0.332412 | standard |
| 2.06981 | 0.999471 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.332275 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.999324 | standard |
| 7.24476 | 0.332214 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.99971 | standard |
| 7.24476 | 0.332869 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.999739 | standard |
| 7.24476 | 0.331657 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.99949 | standard |
| 7.24476 | 0.332822 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.999452 | standard |
| 7.24476 | 0.332609 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.999471 | standard |
| 7.24476 | 0.331941 | standard |
| 2.06981 | 0.999266 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.332481 | standard |
| 2.06981 | 0.999682 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.332612 | standard |
| 2.06981 | 0.999384 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.332868 | standard |
| 2.06981 | 0.999647 | standard |
| 3.83404 | 1.0 | standard |
| 7.24476 | 0.332317 | standard |
| 2.06981 | 1.0 | standard |
| 3.83404 | 0.999758 | standard |
| 7.24476 | 0.333262 | standard |