(3-Methyl-3-oxetanyl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.14111 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3 | |
| Note 1 | 11,12 missing? |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (3-Methyl-3-oxetanyl)methanol | 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 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|---|---|---|
| 8 | 1.278 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 9 | 0 | 1.278 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 10 | 0 | 0 | 1.278 | 0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 3.454 | 10.87 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 3.453 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 3.674 | -14.0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 3.674 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.674 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.674 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.27751 | 0.748859 | standard |
| 3.45366 | 0.498425 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.744414 | standard |
| 3.45373 | 0.508888 | standard |
| 3.67433 | 1.0 | standard |
| 1.27751 | 0.747741 | standard |
| 3.45367 | 0.504009 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.748285 | standard |
| 3.45367 | 0.501694 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.747578 | standard |
| 3.45366 | 0.501 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.748612 | standard |
| 3.45366 | 0.50111 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749173 | standard |
| 3.45366 | 0.499363 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749166 | standard |
| 3.45366 | 0.49924 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749495 | standard |
| 3.45366 | 0.499135 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.748291 | standard |
| 3.45366 | 0.498452 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749385 | standard |
| 3.45366 | 0.498628 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749663 | standard |
| 3.45371 | 0.497433 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.750364 | standard |
| 3.45371 | 0.498019 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749969 | standard |
| 3.45371 | 0.497123 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749504 | standard |
| 3.45366 | 0.493123 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749566 | standard |
| 3.45366 | 0.492256 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749176 | standard |
| 3.45366 | 0.491763 | standard |
| 3.67435 | 1.0 | standard |
| 1.27751 | 0.749375 | standard |
| 3.45366 | 0.486488 | standard |
| 3.67435 | 1.0 | standard |