Ethanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00504 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 | |
| pKa | 15.5 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethanol | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 4 | 5 | 6 | 7 | 8 | |
|---|---|---|---|---|---|
| 4 | 1.17 | -12.5 | -12.5 | 7.094 | 7.094 |
| 5 | 0 | 1.17 | -12.5 | 7.094 | 7.094 |
| 6 | 0 | 0 | 1.17 | 7.094 | 7.094 |
| 7 | 0 | 0 | 0 | 3.641 | -12.4 |
| 8 | 0 | 0 | 0 | 0 | 3.641 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.15183 | 0.508367 | standard |
| 1.16955 | 1.00051 | standard |
| 1.18724 | 0.509114 | standard |
| 3.61436 | 0.173482 | standard |
| 3.63202 | 0.502354 | standard |
| 3.64977 | 0.502341 | standard |
| 3.66749 | 0.173422 | standard |
| 0.987409 | 0.420354 | standard |
| 1.16367 | 1.0 | standard |
| 1.33948 | 0.569156 | standard |
| 3.38557 | 0.200655 | standard |
| 3.5593 | 0.502293 | standard |
| 3.73607 | 0.442956 | standard |
| 3.91448 | 0.131021 | standard |
| 1.0489 | 0.451731 | standard |
| 1.16683 | 1.0 | standard |
| 1.28471 | 0.546121 | standard |
| 3.46809 | 0.192645 | standard |
| 3.58559 | 0.505869 | standard |
| 3.70344 | 0.463356 | standard |
| 3.82188 | 0.145751 | standard |
| 1.07949 | 0.467422 | standard |
| 1.16801 | 1.0 | standard |
| 1.25656 | 0.53688 | standard |
| 3.51042 | 0.188707 | standard |
| 3.59879 | 0.507421 | standard |
| 3.68727 | 0.475041 | standard |
| 3.77596 | 0.153225 | standard |
| 1.08965 | 0.471188 | standard |
| 1.16835 | 1.00002 | standard |
| 1.24706 | 0.534158 | standard |
| 3.52459 | 0.18726 | standard |
| 3.60325 | 0.50718 | standard |
| 3.68197 | 0.477277 | standard |
| 3.76076 | 0.155803 | standard |
| 1.09777 | 0.477135 | standard |
| 1.1686 | 1.0 | standard |
| 1.23945 | 0.53174 | standard |
| 3.53604 | 0.186052 | standard |
| 3.60683 | 0.506213 | standard |
| 3.6777 | 0.482745 | standard |
| 3.74862 | 0.157647 | standard |
| 1.13391 | 0.50188 | standard |
| 1.16935 | 1.00013 | standard |
| 1.20479 | 0.511015 | standard |
| 3.58799 | 0.176332 | standard |
| 3.62347 | 0.498338 | standard |
| 3.65892 | 0.503375 | standard |
| 3.69435 | 0.169387 | standard |
| 1.14588 | 0.507858 | standard |
| 1.1695 | 1.0 | standard |
| 1.19312 | 0.507852 | standard |
| 3.60553 | 0.172994 | standard |
| 3.62917 | 0.499831 | standard |
| 3.65279 | 0.501424 | standard |
| 3.67642 | 0.173031 | standard |
| 1.15183 | 0.508584 | standard |
| 1.16955 | 1.00051 | standard |
| 1.18727 | 0.508581 | standard |
| 3.61436 | 0.173551 | standard |
| 3.63202 | 0.501894 | standard |
| 3.64977 | 0.502555 | standard |
| 3.66749 | 0.173499 | standard |
| 1.1554 | 0.509649 | standard |
| 1.16955 | 1.0008 | standard |
| 1.18377 | 0.509002 | standard |
| 3.61956 | 0.173695 | standard |
| 3.63379 | 0.502754 | standard |
| 3.64796 | 0.502764 | standard |
| 3.66214 | 0.17335 | standard |
| 1.15778 | 0.508943 | standard |
| 1.16959 | 1.00007 | standard |
| 1.1814 | 0.508221 | standard |
| 3.62313 | 0.173547 | standard |
| 3.63491 | 0.502768 | standard |
| 3.64676 | 0.50217 | standard |
| 3.65857 | 0.173697 | standard |
| 1.15946 | 0.508451 | standard |
| 1.1696 | 1.0 | standard |
| 1.17971 | 0.509115 | standard |
| 3.62566 | 0.173597 | standard |
| 3.63578 | 0.50258 | standard |
| 3.64591 | 0.502312 | standard |
| 3.65604 | 0.17333 | standard |
| 1.16015 | 0.508409 | standard |
| 1.1696 | 1.0 | standard |
| 1.17904 | 0.508409 | standard |
| 3.62665 | 0.173598 | standard |
| 3.6361 | 0.5022 | standard |
| 3.64555 | 0.5022 | standard |
| 3.655 | 0.173598 | standard |
| 1.16075 | 0.507616 | standard |
| 1.1696 | 1.0 | standard |
| 1.17845 | 0.508721 | standard |
| 3.62754 | 0.173714 | standard |
| 3.6364 | 0.5008 | standard |
| 3.64529 | 0.503362 | standard |
| 3.65411 | 0.173792 | standard |
| 1.16169 | 0.507988 | standard |
| 1.1696 | 1.0 | standard |
| 1.17745 | 0.508169 | standard |
| 3.62903 | 0.173654 | standard |
| 3.63688 | 0.502256 | standard |
| 3.64479 | 0.502992 | standard |
| 3.65262 | 0.173688 | standard |
| 1.16214 | 0.507978 | standard |
| 1.1696 | 1.0 | standard |
| 1.17703 | 0.506881 | standard |
| 3.62962 | 0.173583 | standard |
| 3.63709 | 0.501687 | standard |
| 3.64456 | 0.501691 | standard |
| 3.65203 | 0.173584 | standard |
| 1.16248 | 0.507758 | standard |
| 1.1696 | 1.0 | standard |
| 1.17666 | 0.507678 | standard |
| 3.63022 | 0.173702 | standard |
| 3.63726 | 0.502954 | standard |
| 3.64439 | 0.502393 | standard |
| 3.65143 | 0.173696 | standard |
| 1.16315 | 0.509103 | standard |
| 1.1696 | 1.0 | standard |
| 1.17604 | 0.509103 | standard |
| 3.63116 | 0.172982 | standard |
| 3.63759 | 0.501196 | standard |
| 3.64403 | 0.50128 | standard |
| 3.65049 | 0.1729 | standard |
| 1.16414 | 0.509077 | standard |
| 1.1696 | 1.0 | standard |
| 1.17505 | 0.509077 | standard |
| 3.6326 | 0.173552 | standard |
| 3.63806 | 0.501492 | standard |
| 3.64352 | 0.501483 | standard |
| 3.649 | 0.172559 | standard |