1-(3,4-Difluorophenyl)ethan-1-one
Simulation outputs:
|
Parameter | Value | |||||||||||
| Field strength | 600.01(MHz) | ||||||||||||
| RMSD of the fit | 0.05491 | ||||||||||||
| Temperature | 298 K | ||||||||||||
| pH | 7.4 | ||||||||||||
| InChI | InChI=1S/C8H6F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3 | ||||||||||||
| Note 1 | None | ||||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(3,4-Difluorophenyl)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 | |
|---|---|---|---|---|---|---|
| 12 | 2.641 | -14.0 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 2.641 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.641 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.896 | 11.157 | 2.137 |
| 16 | 0 | 0 | 0 | 0 | 7.409 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.856 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.64063 | 1.0 | standard |
| 7.38444 | 0.0584774 | standard |
| 7.4015 | 0.117547 | standard |
| 7.41631 | 0.119739 | standard |
| 7.43328 | 0.0606912 | standard |
| 7.84659 | 0.105815 | standard |
| 7.84862 | 0.106022 | standard |
| 7.85187 | 0.10096 | standard |
| 7.86326 | 0.11536 | standard |
| 7.88013 | 0.087337 | standard |
| 7.88258 | 0.0844025 | standard |
| 7.89234 | 0.0951561 | standard |
| 7.89604 | 0.105722 | standard |
| 7.89767 | 0.106752 | standard |
| 7.91064 | 0.0794474 | standard |
| 7.91314 | 0.0745054 | standard |
| 2.64063 | 1.0 | standard |
| 6.99982 | 0.0324151 | standard |
| 7.27794 | 0.0779181 | standard |
| 7.5269 | 0.119182 | standard |
| 7.73648 | 0.22909 | standard |
| 7.90797 | 0.17665 | standard |
| 7.95603 | 0.164333 | standard |
| 8.14294 | 0.0567401 | standard |
| 8.39468 | 0.00393013 | standard |
| 2.64063 | 1.0 | standard |
| 7.14394 | 0.0377653 | standard |
| 7.32446 | 0.0836681 | standard |
| 7.47611 | 0.107376 | standard |
| 7.64205 | 0.0744621 | standard |
| 7.7762 | 0.182872 | standard |
| 7.89498 | 0.181797 | standard |
| 7.92632 | 0.168545 | standard |
| 8.05293 | 0.063063 | standard |
| 8.21446 | 0.00424512 | standard |
| 2.64063 | 1.0 | standard |
| 7.21337 | 0.0401201 | standard |
| 7.34142 | 0.0893501 | standard |
| 7.46163 | 0.108164 | standard |
| 7.58522 | 0.0575143 | standard |
| 7.80182 | 0.189628 | standard |
| 7.88989 | 0.192134 | standard |
| 7.91928 | 0.170274 | standard |
| 8.01078 | 0.066569 | standard |
| 8.12658 | 0.00454312 | standard |
| 2.64063 | 1.0 | standard |
| 7.23628 | 0.0407462 | standard |
| 7.34866 | 0.0925511 | standard |
| 7.45647 | 0.109498 | standard |
| 7.56632 | 0.055441 | standard |
| 7.80987 | 0.195446 | standard |
| 7.88833 | 0.199179 | standard |
| 7.91779 | 0.174236 | standard |
| 7.99724 | 0.0684544 | standard |
| 8.09761 | 0.00476113 | standard |
| 2.64063 | 1.0 | standard |
| 7.25478 | 0.041217 | standard |
| 7.35525 | 0.095723 | standard |
| 7.45201 | 0.110925 | standard |
| 7.55068 | 0.0539561 | standard |
| 7.81638 | 0.20285 | standard |
| 7.88722 | 0.208501 | standard |
| 7.91459 | 0.180498 | standard |
| 7.98656 | 0.070954 | standard |
| 8.07411 | 0.00499812 | standard |
| 2.64063 | 1.0 | standard |
| 7.33479 | 0.0527999 | standard |
| 7.38596 | 0.114171 | standard |
| 7.42952 | 0.120012 | standard |
| 7.48015 | 0.0596112 | standard |
| 7.8466 | 0.159101 | standard |
| 7.88371 | 0.181685 | standard |
| 7.89355 | 0.159911 | standard |
| 7.94009 | 0.0690116 | standard |
| 2.64063 | 1.0 | standard |
| 7.35963 | 0.0561161 | standard |
| 7.3938 | 0.115921 | standard |
| 7.42317 | 0.12024 | standard |
| 7.45705 | 0.0606972 | standard |
| 7.83693 | 0.100345 | standard |
| 7.84813 | 0.111457 | standard |
| 7.86986 | 0.179666 | standard |
| 7.88228 | 0.131341 | standard |
| 7.89561 | 0.107387 | standard |
| 7.89873 | 0.10731 | standard |
| 7.92519 | 0.0735381 | standard |
| 7.92989 | 0.0674984 | standard |
| 2.64063 | 1.0 | standard |
| 7.37206 | 0.0572909 | standard |
| 7.39767 | 0.116841 | standard |
| 7.41978 | 0.120246 | standard |
| 7.44522 | 0.060817 | standard |
| 7.8417 | 0.10264 | standard |
| 7.84535 | 0.102904 | standard |
| 7.84986 | 0.103482 | standard |
| 7.87125 | 0.173944 | standard |
| 7.89017 | 0.099643 | standard |
| 7.89835 | 0.105516 | standard |
| 7.91787 | 0.076384 | standard |
| 7.92154 | 0.0707485 | standard |
| 2.64063 | 1.0 | standard |
| 7.37948 | 0.0580208 | standard |
| 7.39995 | 0.117372 | standard |
| 7.41768 | 0.119974 | standard |
| 7.43805 | 0.0606901 | standard |
| 7.84474 | 0.104662 | standard |
| 7.84719 | 0.104734 | standard |
| 7.85112 | 0.101402 | standard |
| 7.86506 | 0.120044 | standard |
| 7.87129 | 0.110874 | standard |
| 7.87631 | 0.105539 | standard |
| 7.8915 | 0.0960178 | standard |
| 7.89586 | 0.103966 | standard |
| 7.89809 | 0.105141 | standard |
| 7.9136 | 0.0783607 | standard |
| 7.91653 | 0.0732195 | standard |
| 2.64063 | 1.0 | standard |
| 7.38444 | 0.0584764 | standard |
| 7.40149 | 0.117521 | standard |
| 7.41631 | 0.119689 | standard |
| 7.43328 | 0.060651 | standard |
| 7.8466 | 0.10577 | standard |
| 7.84862 | 0.105989 | standard |
| 7.85187 | 0.100914 | standard |
| 7.86326 | 0.115312 | standard |
| 7.88013 | 0.087334 | standard |
| 7.88258 | 0.0843995 | standard |
| 7.89234 | 0.0951531 | standard |
| 7.89603 | 0.105715 | standard |
| 7.89767 | 0.106737 | standard |
| 7.91064 | 0.079419 | standard |
| 7.91313 | 0.0744418 | standard |
| 2.64063 | 1.0 | standard |
| 7.388 | 0.0590497 | standard |
| 7.4026 | 0.118748 | standard |
| 7.41527 | 0.120092 | standard |
| 7.42983 | 0.060434 | standard |
| 7.848 | 0.106816 | standard |
| 7.84962 | 0.107105 | standard |
| 7.85248 | 0.100496 | standard |
| 7.86222 | 0.114343 | standard |
| 7.88246 | 0.0835977 | standard |
| 7.88461 | 0.0823742 | standard |
| 7.89292 | 0.0942801 | standard |
| 7.89597 | 0.105421 | standard |
| 7.89757 | 0.106569 | standard |
| 7.90864 | 0.0805941 | standard |
| 7.91081 | 0.0757555 | standard |
| 2.64063 | 1.0 | standard |
| 7.38936 | 0.0591582 | standard |
| 7.40299 | 0.117771 | standard |
| 7.41488 | 0.11892 | standard |
| 7.42847 | 0.0604169 | standard |
| 7.84854 | 0.107225 | standard |
| 7.85001 | 0.107548 | standard |
| 7.8527 | 0.100309 | standard |
| 7.8618 | 0.114117 | standard |
| 7.88353 | 0.0838832 | standard |
| 7.88534 | 0.0830974 | standard |
| 7.89334 | 0.0956081 | standard |
| 7.89596 | 0.106902 | standard |
| 7.8974 | 0.107648 | standard |
| 7.90778 | 0.0808654 | standard |
| 7.90982 | 0.0760857 | standard |
| 2.64063 | 1.0 | standard |
| 7.39061 | 0.0592657 | standard |
| 7.40339 | 0.119131 | standard |
| 7.41447 | 0.120183 | standard |
| 7.42722 | 0.0604454 | standard |
| 7.84898 | 0.1074 | standard |
| 7.85039 | 0.107813 | standard |
| 7.85287 | 0.100409 | standard |
| 7.86139 | 0.113778 | standard |
| 7.88427 | 0.0825523 | standard |
| 7.88613 | 0.0821116 | standard |
| 7.89345 | 0.0946874 | standard |
| 7.89618 | 0.107598 | standard |
| 7.89732 | 0.108547 | standard |
| 7.90707 | 0.0812934 | standard |
| 7.90894 | 0.0766761 | standard |
| 2.64063 | 1.0 | standard |
| 7.39267 | 0.059546 | standard |
| 7.40402 | 0.118277 | standard |
| 7.41393 | 0.118871 | standard |
| 7.42526 | 0.0602565 | standard |
| 7.84975 | 0.107874 | standard |
| 7.85098 | 0.108378 | standard |
| 7.85318 | 0.100275 | standard |
| 7.86076 | 0.113562 | standard |
| 7.88563 | 0.0817464 | standard |
| 7.88728 | 0.0817381 | standard |
| 7.89379 | 0.0941924 | standard |
| 7.89609 | 0.106748 | standard |
| 7.89732 | 0.10779 | standard |
| 7.90594 | 0.0818539 | standard |
| 7.90761 | 0.0774246 | standard |
| 2.64063 | 1.0 | standard |
| 7.3935 | 0.0597096 | standard |
| 7.40423 | 0.117106 | standard |
| 7.4137 | 0.117518 | standard |
| 7.42443 | 0.0601162 | standard |
| 7.85013 | 0.108437 | standard |
| 7.85118 | 0.10892 | standard |
| 7.85335 | 0.0998125 | standard |
| 7.86053 | 0.113689 | standard |
| 7.88625 | 0.0825055 | standard |
| 7.88767 | 0.0825899 | standard |
| 7.89407 | 0.0952356 | standard |
| 7.89597 | 0.106768 | standard |
| 7.89726 | 0.107393 | standard |
| 7.90542 | 0.0818033 | standard |
| 7.90705 | 0.0774311 | standard |
| 2.64063 | 1.0 | standard |
| 7.39427 | 0.0598079 | standard |
| 7.40447 | 0.117394 | standard |
| 7.41346 | 0.117774 | standard |
| 7.42365 | 0.0601767 | standard |
| 7.85027 | 0.107841 | standard |
| 7.85155 | 0.108627 | standard |
| 7.85337 | 0.100921 | standard |
| 7.86017 | 0.112831 | standard |
| 7.88668 | 0.0808046 | standard |
| 7.88824 | 0.0812221 | standard |
| 7.89402 | 0.0933732 | standard |
| 7.89618 | 0.106849 | standard |
| 7.89729 | 0.108417 | standard |
| 7.90505 | 0.0830062 | standard |
| 7.90641 | 0.0791015 | standard |
| 2.64063 | 1.0 | standard |
| 7.39776 | 0.060712 | standard |
| 7.40561 | 0.121858 | standard |
| 7.41242 | 0.121858 | standard |
| 7.42027 | 0.060713 | standard |
| 7.85178 | 0.110086 | standard |
| 7.85236 | 0.110669 | standard |
| 7.85402 | 0.099366 | standard |
| 7.85762 | 0.095616 | standard |
| 7.85928 | 0.113924 | standard |
| 7.88893 | 0.0808915 | standard |
| 7.89015 | 0.0821337 | standard |
| 7.89459 | 0.0940195 | standard |
| 7.89625 | 0.108763 | standard |
| 7.8971 | 0.110351 | standard |
| 7.90307 | 0.084796 | standard |
| 7.90409 | 0.081193 | standard |