Butadiene sulfone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01303 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Butadiene sulfone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 8 | 9 | 10 | 11 | 12 | 13 | |
|---|---|---|---|---|---|---|
| 8 | 6.135 | 7.0 | 2.751 | 2.751 | 0 | 0 |
| 9 | 0 | 6.135 | 0 | 0 | 2.751 | 2.751 |
| 10 | 0 | 0 | 3.899 | -14.0 | 1.0 | 1.0 |
| 11 | 0 | 0 | 0 | 3.899 | 1.0 | 1.0 |
| 12 | 0 | 0 | 0 | 0 | 3.899 | -14.0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 3.899 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.8993 | 1.0 | standard |
| 6.13519 | 0.404042 | standard |
| 3.89921 | 1.0 | standard |
| 6.13561 | 0.404239 | standard |
| 3.89913 | 1.0 | standard |
| 6.13555 | 0.404373 | standard |
| 3.89917 | 1.0 | standard |
| 6.13526 | 0.40457 | standard |
| 3.8992 | 1.0 | standard |
| 6.1353 | 0.404657 | standard |
| 3.89923 | 1.0 | standard |
| 6.1352 | 0.404505 | standard |
| 3.89932 | 1.0 | standard |
| 6.13518 | 0.403933 | standard |
| 3.8993 | 1.0 | standard |
| 6.13518 | 0.404525 | standard |
| 3.8993 | 1.0 | standard |
| 6.13519 | 0.405989 | standard |
| 3.8993 | 1.0 | standard |
| 6.13518 | 0.405544 | standard |
| 3.8993 | 1.0 | standard |
| 6.13519 | 0.403405 | standard |
| 3.8993 | 1.0 | standard |
| 6.13518 | 0.406949 | standard |
| 3.89931 | 1.0 | standard |
| 6.13518 | 0.404983 | standard |
| 3.89931 | 1.0 | standard |
| 6.1352 | 0.400901 | standard |
| 3.8993 | 1.0 | standard |
| 6.13519 | 0.400467 | standard |
| 3.8993 | 1.0 | standard |
| 6.1352 | 0.409896 | standard |
| 3.8993 | 1.0 | standard |
| 6.1352 | 0.406299 | standard |
| 3.8993 | 1.0 | standard |
| 6.13519 | 0.412731 | standard |