(2,5-Dimethyl-1,3-oxazol-4-yl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01348 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H9NO2/c1-4-6(3-8)7-5(2)9-4/h8H,3H2,1-2H3 | |
| Note 1 | 10,11,12?13,14,15 | |
| Note 2 | 16,17 low intensity partially saturated. |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (2,5-Dimethyl-1,3-oxazol-4-yl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|---|
| 10 | 2.264 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 2.264 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 2.264 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 2.365 | -14.0 | -14.0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 2.365 | -14.0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 2.365 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 4.416 | -14.0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.416 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.26452 | 0.999627 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.666152 | standard |
| 2.26486 | 1.0 | standard |
| 2.36505 | 0.999789 | standard |
| 4.41597 | 0.630446 | standard |
| 2.26459 | 1.0 | standard |
| 2.36532 | 0.999007 | standard |
| 4.41597 | 0.649724 | standard |
| 2.26454 | 1.0 | standard |
| 2.36537 | 0.999877 | standard |
| 4.41597 | 0.657478 | standard |
| 2.26453 | 1.0 | standard |
| 2.36537 | 0.999949 | standard |
| 4.41597 | 0.659356 | standard |
| 2.26452 | 0.999613 | standard |
| 2.36538 | 1.0 | standard |
| 4.41597 | 0.660745 | standard |
| 2.26452 | 1.0 | standard |
| 2.36539 | 0.999778 | standard |
| 4.41597 | 0.665321 | standard |
| 2.26452 | 0.999375 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.666281 | standard |
| 2.26452 | 0.999507 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.666661 | standard |
| 2.26452 | 0.999469 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.666434 | standard |
| 2.26452 | 1.0 | standard |
| 2.36539 | 0.999496 | standard |
| 4.41597 | 0.666495 | standard |
| 2.26452 | 0.99903 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.666551 | standard |
| 2.26452 | 0.99964 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.66673 | standard |
| 2.26452 | 0.999967 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.667485 | standard |
| 2.26452 | 0.999367 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.666401 | standard |
| 2.26452 | 1.0 | standard |
| 2.36539 | 0.999863 | standard |
| 4.41597 | 0.666742 | standard |
| 2.26452 | 0.999314 | standard |
| 2.36539 | 1.0 | standard |
| 4.41597 | 0.667232 | standard |
| 2.26452 | 1.0 | standard |
| 2.36539 | 0.999451 | standard |
| 4.41597 | 0.667109 | standard |