5-Hydroxy-2-(hydroxymethyl)pyran-4-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01077 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 | |
| Note 1 | Processed by Kirsten Gasser | |
| Note 2 | HSQC missing peak at 5.6920 and large unassigned peaks at ~8, 9, and 3.4 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-hydroxy-2-(hydroxymethyl)pyran-4-one | solute | 100mM |
| DMSO | solvent | 100.0% |
| TMS | reference | 0.05% |
Spin System Matrix
| 11 | 12 | 13 | 14 | |
|---|---|---|---|---|
| 11 | 5.692 | 6.209 | 6.209 | 0 |
| 12 | 0 | 4.293 | -14.594 | 0 |
| 13 | 0 | 0 | 4.293 | 0 |
| 14 | 0 | 0 | 0 | 6.339 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.28628 | 1.0009 | standard |
| 4.29868 | 1.0009 | standard |
| 5.67971 | 0.255223 | standard |
| 5.69205 | 0.500465 | standard |
| 5.70449 | 0.255106 | standard |
| 6.33879 | 0.987067 | standard |
| 4.21098 | 0.783061 | standard |
| 4.36558 | 1.0 | standard |
| 5.54586 | 0.293422 | standard |
| 5.70008 | 0.384718 | standard |
| 5.85527 | 0.193102 | standard |
| 6.33879 | 0.921126 | standard |
| 4.23901 | 0.857875 | standard |
| 4.34225 | 1.0 | standard |
| 5.59256 | 0.278359 | standard |
| 5.69576 | 0.433346 | standard |
| 5.79916 | 0.20985 | standard |
| 6.33879 | 0.93546 | standard |
| 4.25268 | 0.894138 | standard |
| 4.3302 | 1.00001 | standard |
| 5.61665 | 0.271306 | standard |
| 5.69417 | 0.454019 | standard |
| 5.7717 | 0.219323 | standard |
| 6.33879 | 0.944033 | standard |
| 4.25719 | 0.90679 | standard |
| 4.32609 | 1.0 | standard |
| 5.62478 | 0.269401 | standard |
| 5.69373 | 0.460962 | standard |
| 5.76268 | 0.222945 | standard |
| 6.33879 | 0.948427 | standard |
| 4.26081 | 0.915466 | standard |
| 4.32287 | 1.00002 | standard |
| 5.63132 | 0.267693 | standard |
| 5.69338 | 0.466468 | standard |
| 5.75545 | 0.225736 | standard |
| 6.33879 | 0.951279 | standard |
| 4.27682 | 0.957869 | standard |
| 4.30785 | 1.0 | standard |
| 5.66136 | 0.260858 | standard |
| 5.69235 | 0.486521 | standard |
| 5.72343 | 0.239452 | standard |
| 6.33879 | 0.967008 | standard |
| 4.28207 | 0.985753 | standard |
| 4.30279 | 1.0 | standard |
| 5.67148 | 0.253266 | standard |
| 5.69215 | 0.495506 | standard |
| 5.71282 | 0.253268 | standard |
| 6.33879 | 0.979813 | standard |
| 4.2847 | 1.00056 | standard |
| 4.30026 | 1.00056 | standard |
| 5.67663 | 0.255043 | standard |
| 5.6921 | 0.499368 | standard |
| 5.70766 | 0.254951 | standard |
| 6.33879 | 0.986526 | standard |
| 4.28628 | 1.0009 | standard |
| 4.29868 | 1.0009 | standard |
| 5.67971 | 0.255221 | standard |
| 5.69205 | 0.500465 | standard |
| 5.70449 | 0.255104 | standard |
| 6.33879 | 0.987078 | standard |
| 4.28732 | 1.0 | standard |
| 4.29768 | 0.998503 | standard |
| 5.68169 | 0.254636 | standard |
| 5.69205 | 0.499261 | standard |
| 5.70241 | 0.254637 | standard |
| 6.33879 | 0.985254 | standard |
| 4.28807 | 0.997953 | standard |
| 4.29694 | 1.0 | standard |
| 5.68318 | 0.254641 | standard |
| 5.69205 | 0.498983 | standard |
| 5.70092 | 0.254641 | standard |
| 6.33879 | 0.985226 | standard |
| 4.28837 | 0.997644 | standard |
| 4.29664 | 1.0 | standard |
| 5.68377 | 0.254644 | standard |
| 5.69205 | 0.498828 | standard |
| 5.70033 | 0.254644 | standard |
| 6.33879 | 0.985213 | standard |
| 4.28861 | 1.0 | standard |
| 4.2964 | 0.997313 | standard |
| 5.68427 | 0.254618 | standard |
| 5.69205 | 0.498661 | standard |
| 5.69983 | 0.254619 | standard |
| 6.33879 | 0.985291 | standard |
| 4.28906 | 0.996583 | standard |
| 4.29595 | 1.0 | standard |
| 5.68516 | 0.254653 | standard |
| 5.69205 | 0.498295 | standard |
| 5.69894 | 0.254654 | standard |
| 6.33879 | 0.985174 | standard |
| 4.28921 | 1.0 | standard |
| 4.29575 | 1.0 | standard |
| 5.68555 | 0.254758 | standard |
| 5.69205 | 0.498207 | standard |
| 5.69854 | 0.254758 | standard |
| 6.33879 | 0.985245 | standard |
| 4.28941 | 1.0 | standard |
| 4.29565 | 1.0 | standard |
| 5.68585 | 0.25472 | standard |
| 5.69205 | 0.497999 | standard |
| 5.69824 | 0.25472 | standard |
| 6.33879 | 0.98538 | standard |
| 4.2897 | 1.0 | standard |
| 4.29535 | 1.0 | standard |
| 5.68635 | 0.25463 | standard |
| 5.692 | 0.500003 | standard |
| 5.69765 | 0.25463 | standard |
| 6.33879 | 0.985243 | standard |
| 4.2901 | 1.0 | standard |
| 4.29486 | 1.0 | standard |
| 5.68724 | 0.254673 | standard |
| 5.692 | 0.500002 | standard |
| 5.69676 | 0.254673 | standard |
| 6.33879 | 0.985103 | standard |