1-(3-Ethylphenyl)ethan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.09405 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3 | |
| Note 1 | bad S/N |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(3-Ethylphenyl)ethan-1-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 1.229 | -14.0 | -14.0 | 0 | 0 | 0 | 7.925 | 7.925 | 0 | 0 | 0 | 0 |
| 13 | 0 | 1.229 | -14.0 | 0 | 0 | 0 | 7.925 | 7.925 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 1.229 | 0 | 0 | 0 | 7.925 | 7.925 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 2.656 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 2.656 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 2.656 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 2.722 | -14.0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.722 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.494 | 7.903 | 7.903 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.579 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.824 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.855 |
Spectra
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.21533 | 0.258263 | standard |
| 1.22856 | 0.506816 | standard |
| 1.24172 | 0.257859 | standard |
| 2.65571 | 1.0 | standard |
| 2.70199 | 0.0897107 | standard |
| 2.71519 | 0.255135 | standard |
| 2.72841 | 0.255478 | standard |
| 2.74159 | 0.0883467 | standard |
| 7.48044 | 0.0714959 | standard |
| 7.49352 | 0.166694 | standard |
| 7.50661 | 0.103749 | standard |
| 7.57292 | 0.194626 | standard |
| 7.58606 | 0.144215 | standard |
| 7.81722 | 0.176367 | standard |
| 7.8303 | 0.164192 | standard |
| 7.85525 | 0.33395 | standard |
| 1.02345 | 0.126572 | standard |
| 1.22137 | 0.344429 | standard |
| 1.40912 | 0.225593 | standard |
| 2.43948 | 0.090914 | standard |
| 2.46061 | 0.092408 | standard |
| 2.65516 | 1.0 | standard |
| 2.83013 | 0.161313 | standard |
| 3.01803 | 0.041429 | standard |
| 3.04933 | 0.0385121 | standard |
| 7.23777 | 0.0142181 | standard |
| 7.41779 | 0.0748111 | standard |
| 7.57419 | 0.396969 | standard |
| 7.70285 | 0.102307 | standard |
| 7.74891 | 0.16552 | standard |
| 7.85485 | 0.32055 | standard |
| 7.95796 | 0.0580951 | standard |
| 1.09252 | 0.149738 | standard |
| 1.22355 | 0.368612 | standard |
| 1.35353 | 0.217278 | standard |
| 2.53604 | 0.0923981 | standard |
| 2.65636 | 1.00001 | standard |
| 2.79296 | 0.172351 | standard |
| 2.92455 | 0.0486351 | standard |
| 7.32922 | 0.0186093 | standard |
| 7.45546 | 0.0883082 | standard |
| 7.56324 | 0.345189 | standard |
| 7.66372 | 0.074697 | standard |
| 7.77045 | 0.129589 | standard |
| 7.79946 | 0.11871 | standard |
| 7.85574 | 0.308222 | standard |
| 8.00121 | 0.00986213 | standard |
| 1.12697 | 0.18819 | standard |
| 1.22548 | 0.437508 | standard |
| 1.32385 | 0.246872 | standard |
| 2.57996 | 0.112026 | standard |
| 2.65612 | 1.0 | standard |
| 2.77476 | 0.206432 | standard |
| 2.87426 | 0.0625484 | standard |
| 7.37385 | 0.0261795 | standard |
| 7.47005 | 0.106639 | standard |
| 7.55441 | 0.358026 | standard |
| 7.64112 | 0.056356 | standard |
| 7.69204 | 0.0266464 | standard |
| 7.7829 | 0.142575 | standard |
| 7.79615 | 0.135545 | standard |
| 7.85609 | 0.366289 | standard |
| 7.9656 | 0.00984213 | standard |
| 1.1384 | 0.200667 | standard |
| 1.2261 | 0.456383 | standard |
| 1.3137 | 0.254626 | standard |
| 2.5953 | 0.120939 | standard |
| 2.65588 | 1.0 | standard |
| 2.76867 | 0.217158 | standard |
| 2.85703 | 0.0668321 | standard |
| 7.38846 | 0.0293941 | standard |
| 7.47427 | 0.112397 | standard |
| 7.55054 | 0.361344 | standard |
| 7.63414 | 0.0572602 | standard |
| 7.70047 | 0.0208853 | standard |
| 7.78759 | 0.148929 | standard |
| 7.85605 | 0.390428 | standard |
| 7.95429 | 0.00934212 | standard |
| 1.14759 | 0.209675 | standard |
| 1.22656 | 0.468379 | standard |
| 1.30549 | 0.258426 | standard |
| 2.6079 | 0.131149 | standard |
| 2.65579 | 1.0 | standard |
| 2.68236 | 0.345769 | standard |
| 2.76385 | 0.224065 | standard |
| 2.84329 | 0.0702682 | standard |
| 7.40002 | 0.0322033 | standard |
| 7.47731 | 0.116959 | standard |
| 7.54947 | 0.338799 | standard |
| 7.6285 | 0.0590451 | standard |
| 7.70677 | 0.016824 | standard |
| 7.79174 | 0.155004 | standard |
| 7.85583 | 0.41105 | standard |
| 1.18851 | 0.23809 | standard |
| 1.22807 | 0.485639 | standard |
| 1.26766 | 0.253543 | standard |
| 2.65577 | 1.00004 | standard |
| 2.70266 | 0.253953 | standard |
| 2.74227 | 0.243034 | standard |
| 2.78181 | 0.0813024 | standard |
| 7.45002 | 0.0491237 | standard |
| 7.48886 | 0.14427 | standard |
| 7.52705 | 0.141695 | standard |
| 7.56383 | 0.228024 | standard |
| 7.60287 | 0.0930765 | standard |
| 7.80602 | 0.177378 | standard |
| 7.84473 | 0.194361 | standard |
| 7.85512 | 0.348835 | standard |
| 1.20195 | 0.253422 | standard |
| 1.22838 | 0.504657 | standard |
| 1.25476 | 0.258342 | standard |
| 2.65571 | 1.0 | standard |
| 2.68238 | 0.103599 | standard |
| 2.70887 | 0.255134 | standard |
| 2.73526 | 0.255204 | standard |
| 2.76166 | 0.0878533 | standard |
| 7.46557 | 0.0594923 | standard |
| 7.49171 | 0.158592 | standard |
| 7.51761 | 0.123174 | standard |
| 7.56783 | 0.218104 | standard |
| 7.59411 | 0.119623 | standard |
| 7.81132 | 0.182809 | standard |
| 7.83708 | 0.1659 | standard |
| 7.85524 | 0.337901 | standard |
| 1.20869 | 0.256476 | standard |
| 1.22846 | 0.505508 | standard |
| 1.24827 | 0.257799 | standard |
| 2.65571 | 1.0 | standard |
| 2.69221 | 0.0925577 | standard |
| 2.71203 | 0.254544 | standard |
| 2.73181 | 0.255282 | standard |
| 2.7516 | 0.0883371 | standard |
| 7.4731 | 0.065132 | standard |
| 7.49275 | 0.163372 | standard |
| 7.51236 | 0.113224 | standard |
| 7.57025 | 0.206656 | standard |
| 7.58997 | 0.131758 | standard |
| 7.8142 | 0.180081 | standard |
| 7.83368 | 0.1636 | standard |
| 7.85525 | 0.33514 | standard |
| 1.21268 | 0.257988 | standard |
| 1.22851 | 0.506484 | standard |
| 1.24438 | 0.257459 | standard |
| 2.65571 | 1.0 | standard |
| 2.69807 | 0.0904575 | standard |
| 2.71391 | 0.255109 | standard |
| 2.72975 | 0.255046 | standard |
| 2.7456 | 0.0884761 | standard |
| 7.47756 | 0.0688799 | standard |
| 7.49328 | 0.165525 | standard |
| 7.50899 | 0.107512 | standard |
| 7.57178 | 0.199407 | standard |
| 7.58759 | 0.139286 | standard |
| 7.81603 | 0.17799 | standard |
| 7.83169 | 0.163925 | standard |
| 7.85525 | 0.3344 | standard |
| 1.21533 | 0.258322 | standard |
| 1.22856 | 0.506939 | standard |
| 1.24172 | 0.257641 | standard |
| 2.65571 | 1.0 | standard |
| 2.70199 | 0.0896724 | standard |
| 2.71519 | 0.254089 | standard |
| 2.72841 | 0.2552 | standard |
| 2.74159 | 0.0885589 | standard |
| 7.48044 | 0.0714658 | standard |
| 7.49352 | 0.166622 | standard |
| 7.50661 | 0.103704 | standard |
| 7.57292 | 0.194543 | standard |
| 7.58606 | 0.144152 | standard |
| 7.81722 | 0.176291 | standard |
| 7.8303 | 0.164122 | standard |
| 7.85525 | 0.333806 | standard |
| 1.21721 | 0.258062 | standard |
| 1.22856 | 0.507031 | standard |
| 1.23989 | 0.258296 | standard |
| 2.65571 | 1.0 | standard |
| 2.70481 | 0.0889655 | standard |
| 2.71611 | 0.255154 | standard |
| 2.72745 | 0.255621 | standard |
| 2.73877 | 0.0887004 | standard |
| 7.48242 | 0.0734087 | standard |
| 7.49372 | 0.167382 | standard |
| 7.50492 | 0.101141 | standard |
| 7.57371 | 0.190965 | standard |
| 7.58497 | 0.147748 | standard |
| 7.81811 | 0.175236 | standard |
| 7.82936 | 0.164778 | standard |
| 7.85525 | 0.333795 | standard |
| 1.21801 | 0.257907 | standard |
| 1.22856 | 0.506678 | standard |
| 1.23912 | 0.258073 | standard |
| 2.65571 | 1.0 | standard |
| 2.70595 | 0.0890752 | standard |
| 2.71649 | 0.255064 | standard |
| 2.72705 | 0.255201 | standard |
| 2.73758 | 0.0884077 | standard |
| 7.48321 | 0.0741647 | standard |
| 7.49377 | 0.167325 | standard |
| 7.50423 | 0.10006 | standard |
| 7.57401 | 0.189374 | standard |
| 7.58457 | 0.149067 | standard |
| 7.81846 | 0.17494 | standard |
| 7.82897 | 0.164913 | standard |
| 7.85525 | 0.333589 | standard |
| 1.21868 | 0.258482 | standard |
| 1.22856 | 0.507351 | standard |
| 1.23845 | 0.25856 | standard |
| 2.65571 | 1.0 | standard |
| 2.70694 | 0.0889895 | standard |
| 2.71684 | 0.255568 | standard |
| 2.72671 | 0.254961 | standard |
| 2.73658 | 0.0885346 | standard |
| 7.484 | 0.0749597 | standard |
| 7.49382 | 0.167869 | standard |
| 7.50363 | 0.0992103 | standard |
| 7.57431 | 0.188191 | standard |
| 7.58417 | 0.150416 | standard |
| 7.8188 | 0.174388 | standard |
| 7.82867 | 0.165203 | standard |
| 7.85525 | 0.333734 | standard |
| 1.21977 | 0.258489 | standard |
| 1.22856 | 0.506464 | standard |
| 1.23736 | 0.258543 | standard |
| 2.65571 | 1.0 | standard |
| 2.70853 | 0.0887736 | standard |
| 2.71734 | 0.25534 | standard |
| 2.72616 | 0.255209 | standard |
| 2.73495 | 0.0886938 | standard |
| 7.48509 | 0.0760726 | standard |
| 7.49392 | 0.168126 | standard |
| 7.50264 | 0.0976973 | standard |
| 7.57481 | 0.185959 | standard |
| 7.58358 | 0.152463 | standard |
| 7.81935 | 0.17404 | standard |
| 7.82807 | 0.16556 | standard |
| 7.85525 | 0.333605 | standard |
| 1.22026 | 0.258318 | standard |
| 1.22856 | 0.5065 | standard |
| 1.23692 | 0.258535 | standard |
| 2.65571 | 1.0 | standard |
| 2.70922 | 0.0886319 | standard |
| 2.71757 | 0.255481 | standard |
| 2.72593 | 0.25568 | standard |
| 2.73425 | 0.0886718 | standard |
| 7.48559 | 0.0766007 | standard |
| 7.49392 | 0.168243 | standard |
| 7.50224 | 0.0970392 | standard |
| 7.575 | 0.185025 | standard |
| 7.58333 | 0.153 | standard |
| 7.81955 | 0.173753 | standard |
| 7.82787 | 0.165692 | standard |
| 7.85525 | 0.333599 | standard |
| 1.22066 | 0.25864 | standard |
| 1.22858 | 0.506531 | standard |
| 1.23652 | 0.258668 | standard |
| 2.65571 | 1.0 | standard |
| 2.70987 | 0.0889186 | standard |
| 2.7178 | 0.255932 | standard |
| 2.7257 | 0.255529 | standard |
| 2.73361 | 0.0885224 | standard |
| 7.48609 | 0.0771487 | standard |
| 7.49392 | 0.168438 | standard |
| 7.50185 | 0.0965122 | standard |
| 7.5752 | 0.184276 | standard |
| 7.58308 | 0.15422 | standard |
| 7.81975 | 0.173618 | standard |
| 7.82763 | 0.165526 | standard |
| 7.85525 | 0.333725 | standard |
| 1.22249 | 0.258123 | standard |
| 1.22861 | 0.50808 | standard |
| 1.23468 | 0.258295 | standard |
| 2.65571 | 1.0 | standard |
| 2.7126 | 0.0884075 | standard |
| 2.71869 | 0.256089 | standard |
| 2.72477 | 0.254808 | standard |
| 2.73088 | 0.0885817 | standard |
| 7.48797 | 0.0806507 | standard |
| 7.49402 | 0.169005 | standard |
| 7.50006 | 0.0925454 | standard |
| 7.57604 | 0.181174 | standard |
| 7.58209 | 0.157681 | standard |
| 7.82064 | 0.169563 | standard |
| 7.82669 | 0.16964 | standard |
| 7.85525 | 0.333689 | standard |