Benzyl-alcohol
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01081 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | |
| Note 1 | higher field |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzyl alcohol | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | 12 | 13 | 11 | 14 | 15 | |
|---|---|---|---|---|---|---|---|
| 9 | 7.372 | 7.753 | 0.74 | 0.74 | 7.753 | 0 | 0 |
| 10 | 0 | 7.432 | 7.608 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 7.405 | 0 | 0 | 1.0 | 1.0 |
| 13 | 0 | 0 | 0 | 7.405 | 7.608 | 1.0 | 1.0 |
| 11 | 0 | 0 | 0 | 0 | 7.432 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 4.632 | -12.4 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 4.632 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.63169 | 1.0 | standard |
| 7.35624 | 0.0747273 | standard |
| 7.37043 | 0.227395 | standard |
| 7.38484 | 0.185666 | standard |
| 7.39657 | 0.248116 | standard |
| 7.41056 | 0.692814 | standard |
| 7.42042 | 0.644771 | standard |
| 7.43503 | 0.454087 | standard |
| 7.44973 | 0.1415 | standard |
| -0.93955 | 5.125e-06 | standard |
| 4.63135 | 0.390992 | standard |
| 7.40992 | 1.0 | standard |
| -0.794242 | 2.125e-06 | standard |
| 4.6314 | 0.418405 | standard |
| 7.40986 | 1.0 | standard |
| -0.597655 | 1.125e-06 | standard |
| 4.63145 | 0.450696 | standard |
| 7.40995 | 1.0 | standard |
| -0.658555 | 1.125e-06 | standard |
| 4.63148 | 0.467541 | standard |
| 7.41008 | 1.0 | standard |
| -0.714794 | 1.125e-06 | standard |
| 4.63149 | 0.484527 | standard |
| 7.2584 | 0.00820813 | standard |
| 7.41029 | 1.0 | standard |
| 4.63163 | 0.660658 | standard |
| 7.33834 | 0.0290141 | standard |
| 7.3586 | 0.0791223 | standard |
| 7.41297 | 1.0 | standard |
| 7.47459 | 0.0343361 | standard |
| 7.48482 | 0.0262002 | standard |
| 4.63166 | 0.853545 | standard |
| 7.34567 | 0.0448503 | standard |
| 7.35514 | 0.0458401 | standard |
| 7.36654 | 0.150837 | standard |
| 7.39304 | 0.31022 | standard |
| 7.41556 | 1.0 | standard |
| 7.4385 | 0.237891 | standard |
| 7.46164 | 0.0686863 | standard |
| 4.63169 | 1.0 | standard |
| 7.35222 | 0.064994 | standard |
| 7.36924 | 0.209713 | standard |
| 7.39061 | 0.272744 | standard |
| 7.41141 | 0.776784 | standard |
| 7.4183 | 0.813332 | standard |
| 7.43636 | 0.377683 | standard |
| 7.45439 | 0.112519 | standard |
| 4.63169 | 1.0 | standard |
| 7.35624 | 0.0746983 | standard |
| 7.37043 | 0.227308 | standard |
| 7.38484 | 0.185542 | standard |
| 7.39657 | 0.24818 | standard |
| 7.41056 | 0.692714 | standard |
| 7.42042 | 0.644375 | standard |
| 7.43503 | 0.454193 | standard |
| 7.44972 | 0.141414 | standard |
| 4.63171 | 1.00003 | standard |
| 7.35895 | 0.084147 | standard |
| 7.37108 | 0.239855 | standard |
| 7.38323 | 0.1798 | standard |
| 7.39812 | 0.271868 | standard |
| 7.4101 | 0.657444 | standard |
| 7.42186 | 0.586475 | standard |
| 7.43419 | 0.513159 | standard |
| 7.44658 | 0.16494 | standard |
| 4.63171 | 1.00003 | standard |
| 7.36091 | 0.0918464 | standard |
| 7.37146 | 0.2486 | standard |
| 7.38202 | 0.17741 | standard |
| 7.39922 | 0.296099 | standard |
| 7.40969 | 0.639349 | standard |
| 7.423 | 0.549671 | standard |
| 7.43366 | 0.552649 | standard |
| 7.44436 | 0.1845 | standard |
| 4.6317 | 1.00002 | standard |
| 7.36164 | 0.0955003 | standard |
| 7.37156 | 0.252554 | standard |
| 7.38148 | 0.176806 | standard |
| 7.39969 | 0.30757 | standard |
| 7.40949 | 0.627309 | standard |
| 7.42347 | 0.536646 | standard |
| 7.43347 | 0.567898 | standard |
| 7.44349 | 0.192428 | standard |
| 4.63171 | 1.00004 | standard |
| 7.36235 | 0.0984325 | standard |
| 7.37165 | 0.25486 | standard |
| 7.381 | 0.17496 | standard |
| 7.40008 | 0.316473 | standard |
| 7.40931 | 0.6167 | standard |
| 7.42392 | 0.524021 | standard |
| 7.43331 | 0.580243 | standard |
| 7.44271 | 0.199232 | standard |
| 4.63169 | 1.0 | standard |
| 7.36354 | 0.10427 | standard |
| 7.37184 | 0.261578 | standard |
| 7.38021 | 0.173504 | standard |
| 7.40073 | 0.335939 | standard |
| 7.40897 | 0.609002 | standard |
| 7.42467 | 0.504451 | standard |
| 7.43306 | 0.600959 | standard |
| 7.44146 | 0.213134 | standard |
| 4.63169 | 1.00003 | standard |
| 7.36403 | 0.10659 | standard |
| 7.37194 | 0.261356 | standard |
| 7.37981 | 0.170878 | standard |
| 7.40099 | 0.341983 | standard |
| 7.40883 | 0.593927 | standard |
| 7.42502 | 0.493515 | standard |
| 7.43297 | 0.606156 | standard |
| 7.44094 | 0.217956 | standard |
| 4.63169 | 1.0 | standard |
| 7.36441 | 0.109202 | standard |
| 7.37194 | 0.263562 | standard |
| 7.37952 | 0.169891 | standard |
| 7.40123 | 0.351461 | standard |
| 7.40868 | 0.59626 | standard |
| 7.4253 | 0.49023 | standard |
| 7.43289 | 0.612527 | standard |
| 7.44047 | 0.223736 | standard |
| 4.6317 | 1.0 | standard |
| 7.3652 | 0.111781 | standard |
| 7.37203 | 0.267371 | standard |
| 7.37891 | 0.169802 | standard |
| 7.40164 | 0.361854 | standard |
| 7.40846 | 0.587901 | standard |
| 7.42585 | 0.474537 | standard |
| 7.43275 | 0.624807 | standard |
| 7.43966 | 0.235013 | standard |
| 4.63169 | 1.00001 | standard |
| 7.36627 | 0.117328 | standard |
| 7.37212 | 0.273477 | standard |
| 7.37803 | 0.167884 | standard |
| 7.4023 | 0.383748 | standard |
| 7.40806 | 0.575392 | standard |
| 7.42671 | 0.45797 | standard |
| 7.43257 | 0.644745 | standard |
| 7.43842 | 0.251382 | standard |