Acetophenone
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01295 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Acetophenone | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 12 | 16 | 17 | 13 | 14 | 15 | |
|---|---|---|---|---|---|---|---|---|
| 10 | 2.658 | -14.9 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 2.658 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 2.658 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.993 | 7.813 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.553 | 7.698 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 7.689 | 7.698 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 7.553 | 7.813 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.993 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.65799 | 1.0 | standard |
| 7.53313 | 0.147659 | standard |
| 7.55236 | 0.331874 | standard |
| 7.57162 | 0.207337 | standard |
| 7.67107 | 0.11563 | standard |
| 7.69012 | 0.156785 | standard |
| 7.7092 | 0.06877 | standard |
| 7.98348 | 0.348949 | standard |
| 8.00285 | 0.325799 | standard |
| 2.65799 | 1.0 | standard |
| 7.49922 | 0.186282 | standard |
| 7.64165 | 0.543396 | standard |
| 7.77169 | 0.155157 | standard |
| 7.91977 | 0.300018 | standard |
| 8.10118 | 0.154882 | standard |
| 2.65799 | 1.0 | standard |
| 7.43207 | 0.0558921 | standard |
| 7.52551 | 0.210875 | standard |
| 7.62978 | 0.51478 | standard |
| 7.73172 | 0.100175 | standard |
| 7.85034 | 0.0668641 | standard |
| 7.94953 | 0.293411 | standard |
| 8.06166 | 0.193135 | standard |
| 2.65799 | 1.0 | standard |
| 7.45687 | 0.0623781 | standard |
| 7.53561 | 0.226077 | standard |
| 7.62357 | 0.453315 | standard |
| 7.6845 | 0.101469 | standard |
| 7.71621 | 0.089465 | standard |
| 7.80373 | 0.0382453 | standard |
| 7.95725 | 0.310694 | standard |
| 8.04356 | 0.218122 | standard |
| 2.65799 | 1.0 | standard |
| 7.4652 | 0.0670064 | standard |
| 7.53855 | 0.233936 | standard |
| 7.61927 | 0.391737 | standard |
| 7.68862 | 0.092289 | standard |
| 7.71138 | 0.0909464 | standard |
| 7.78994 | 0.0379542 | standard |
| 7.95979 | 0.317703 | standard |
| 8.03773 | 0.228659 | standard |
| 2.65799 | 1.0 | standard |
| 7.47175 | 0.0722953 | standard |
| 7.54078 | 0.242252 | standard |
| 7.6129 | 0.339566 | standard |
| 7.69065 | 0.0890664 | standard |
| 7.70755 | 0.093801 | standard |
| 7.77946 | 0.037573 | standard |
| 7.96201 | 0.323217 | standard |
| 8.03309 | 0.237688 | standard |
| 2.65799 | 1.0 | standard |
| 7.5118 | 0.116248 | standard |
| 7.54967 | 0.301321 | standard |
| 7.58769 | 0.240928 | standard |
| 7.65655 | 0.147226 | standard |
| 7.69378 | 0.128768 | standard |
| 7.73169 | 0.0541354 | standard |
| 7.97493 | 0.348072 | standard |
| 8.01282 | 0.295692 | standard |
| 2.65799 | 1.0 | standard |
| 7.52611 | 0.136285 | standard |
| 7.55165 | 0.322671 | standard |
| 7.57727 | 0.218574 | standard |
| 7.66585 | 0.125817 | standard |
| 7.6911 | 0.147392 | standard |
| 7.71651 | 0.0633648 | standard |
| 7.9805 | 0.350513 | standard |
| 8.00616 | 0.315675 | standard |
| 2.65799 | 1.0 | standard |
| 7.53313 | 0.147659 | standard |
| 7.55236 | 0.331849 | standard |
| 7.57162 | 0.207324 | standard |
| 7.67107 | 0.115642 | standard |
| 7.69012 | 0.156789 | standard |
| 7.70922 | 0.0687703 | standard |
| 7.98348 | 0.348933 | standard |
| 8.00285 | 0.325778 | standard |
| 2.65799 | 1.0 | standard |
| 7.53725 | 0.154802 | standard |
| 7.55268 | 0.336187 | standard |
| 7.56813 | 0.200755 | standard |
| 7.67434 | 0.109821 | standard |
| 7.68968 | 0.161864 | standard |
| 7.70497 | 0.0722989 | standard |
| 7.98531 | 0.346947 | standard |
| 8.00084 | 0.331875 | standard |
| 2.65799 | 1.0 | standard |
| 7.54002 | 0.158645 | standard |
| 7.55288 | 0.338004 | standard |
| 7.56575 | 0.196094 | standard |
| 7.67661 | 0.106061 | standard |
| 7.6894 | 0.16453 | standard |
| 7.70218 | 0.0748121 | standard |
| 7.98657 | 0.345281 | standard |
| 7.99955 | 0.335471 | standard |
| 2.65799 | 1.0 | standard |
| 7.54192 | 0.162255 | standard |
| 7.55296 | 0.339618 | standard |
| 7.56402 | 0.19257 | standard |
| 7.6783 | 0.103463 | standard |
| 7.68922 | 0.166651 | standard |
| 7.7002 | 0.0766395 | standard |
| 7.98747 | 0.343891 | standard |
| 7.99856 | 0.338975 | standard |
| 2.65799 | 1.0 | standard |
| 7.54271 | 0.163844 | standard |
| 7.553 | 0.338952 | standard |
| 7.56333 | 0.190663 | standard |
| 7.67894 | 0.102373 | standard |
| 7.6892 | 0.167168 | standard |
| 7.69941 | 0.0774366 | standard |
| 7.98778 | 0.343275 | standard |
| 7.99817 | 0.339795 | standard |
| 2.65799 | 1.0 | standard |
| 7.54338 | 0.165528 | standard |
| 7.55304 | 0.339685 | standard |
| 7.56271 | 0.190067 | standard |
| 7.67951 | 0.101535 | standard |
| 7.68912 | 0.167507 | standard |
| 7.69871 | 0.0783022 | standard |
| 7.98815 | 0.34363 | standard |
| 7.99787 | 0.339456 | standard |
| 2.65799 | 1.0 | standard |
| 7.5445 | 0.167251 | standard |
| 7.55309 | 0.341057 | standard |
| 7.56167 | 0.187854 | standard |
| 7.6805 | 0.099612 | standard |
| 7.68904 | 0.168633 | standard |
| 7.69763 | 0.0795585 | standard |
| 7.98865 | 0.342625 | standard |
| 7.9973 | 0.340745 | standard |
| 2.65799 | 1.0 | standard |
| 7.54497 | 0.16764 | standard |
| 7.55309 | 0.340704 | standard |
| 7.56125 | 0.187317 | standard |
| 7.68097 | 0.0989836 | standard |
| 7.68903 | 0.168975 | standard |
| 7.69713 | 0.0800698 | standard |
| 7.98886 | 0.342964 | standard |
| 7.99708 | 0.341725 | standard |
| 2.65799 | 1.0 | standard |
| 7.54541 | 0.16841 | standard |
| 7.5531 | 0.340305 | standard |
| 7.56085 | 0.187111 | standard |
| 7.68129 | 0.098462 | standard |
| 7.68901 | 0.169342 | standard |
| 7.69666 | 0.0804878 | standard |
| 7.98906 | 0.342856 | standard |
| 7.99688 | 0.34167 | standard |
| 2.65799 | 1.0 | standard |
| 7.5461 | 0.16998 | standard |
| 7.55317 | 0.341577 | standard |
| 7.56016 | 0.186167 | standard |
| 7.68199 | 0.0975882 | standard |
| 7.68899 | 0.169976 | standard |
| 7.69594 | 0.0819599 | standard |
| 7.98946 | 0.34262 | standard |
| 7.99649 | 0.341977 | standard |
| 2.65799 | 1.0 | standard |
| 7.54722 | 0.172015 | standard |
| 7.55318 | 0.341038 | standard |
| 7.55915 | 0.183678 | standard |
| 7.68298 | 0.0949864 | standard |
| 7.68892 | 0.170626 | standard |
| 7.69486 | 0.083543 | standard |
| 7.98996 | 0.341979 | standard |
| 7.99597 | 0.342704 | standard |