4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02802 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12) | |
| Note 1 | 15,16,17?18,19,20?21,22,23 | |
| Note 2 | aromatic contaminants | |
| Note 3 | Looks like methyl from 11_A05! |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.587 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.587 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.587 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 2.602 | -14.0 | -14.0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 2.602 | -14.0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 2.602 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 2.647 | -14.0 | -14.0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.647 | -14.0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.647 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.58717 | 0.999647 | standard |
| 2.60224 | 1.0 | standard |
| 2.64728 | 0.989613 | standard |
| 2.59642 | 1.0 | standard |
| 2.64203 | 0.698021 | standard |
| 2.59574 | 1.0 | standard |
| 2.64626 | 0.68216 | standard |
| 2.59822 | 1.0 | standard |
| 2.64693 | 0.728877 | standard |
| 2.59019 | 0.989491 | standard |
| 2.59969 | 1.0 | standard |
| 2.64706 | 0.756162 | standard |
| 2.58913 | 0.989212 | standard |
| 2.60051 | 1.00001 | standard |
| 2.64713 | 0.781068 | standard |
| 2.58732 | 0.99509 | standard |
| 2.6021 | 1.00007 | standard |
| 2.64727 | 0.915864 | standard |
| 2.5872 | 0.99847 | standard |
| 2.60221 | 1.00009 | standard |
| 2.64727 | 0.959072 | standard |
| 2.58718 | 0.99968 | standard |
| 2.60223 | 1.00002 | standard |
| 2.64728 | 0.976537 | standard |
| 2.58717 | 0.999472 | standard |
| 2.60224 | 1.0 | standard |
| 2.64728 | 0.984186 | standard |
| 2.58717 | 0.997976 | standard |
| 2.60224 | 1.0 | standard |
| 2.64728 | 0.986972 | standard |
| 2.58717 | 1.0 | standard |
| 2.60224 | 0.999617 | standard |
| 2.64728 | 0.991659 | standard |
| 2.58717 | 0.999097 | standard |
| 2.60224 | 1.0 | standard |
| 2.64728 | 0.992817 | standard |
| 2.58717 | 1.0 | standard |
| 2.60224 | 0.999739 | standard |
| 2.64728 | 0.993024 | standard |
| 2.58717 | 1.0 | standard |
| 2.60224 | 0.999693 | standard |
| 2.64728 | 0.994468 | standard |
| 2.58717 | 1.0 | standard |
| 2.60224 | 0.999752 | standard |
| 2.64728 | 0.99589 | standard |
| 2.58717 | 0.999567 | standard |
| 2.60224 | 1.0 | standard |
| 2.64728 | 0.994711 | standard |
| 2.58717 | 1.0 | standard |
| 2.60224 | 0.999481 | standard |
| 2.64728 | 0.997285 | standard |