5-[3-(Trifluoromethyl)phenyl]cyclohexane-1,3-dione
Simulation outputs:
Parameter | Value | |
Field strength | 600.01(MHz) | |
RMSD of the fit | 0.07109 | |
Temperature | 298 K | |
pH | 7.4 | |
InChI | InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2 | |
Note 1 | 20?21 | |
Note 2 | 23,25?24,26 | |
Note 3 | 27,28 missing |
Sample description:
Compound | Type | Concentration |
---|---|---|
5-[3-(Trifluoromethyl)phenyl]cyclohexane-1,3-dione | Solute | 75uM |
DSS | Reference | 15uM |
bis-Tris-d19 | Buffer | 11mM |
NaCl | . | 150mM |
NaN3 | . | 0.04%. |
Na Formate | . | 200uM |
Spin System Matrix
19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | |
---|---|---|---|---|---|---|---|---|---|---|---|
19 | 7.551 | 7.681 | 7.681 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
20 | 0 | 7.611 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
21 | 0 | 0 | 7.615 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
22 | 0 | 0 | 0 | 7.703 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
23 | 0 | 0 | 0 | 0 | 2.52 | -17.072 | 0 | 0 | 0 | 0 | 4.64 |
24 | 0 | 0 | 0 | 0 | 0 | 2.618 | 0 | 0 | 0 | 0 | 11.982 |
25 | 0 | 0 | 0 | 0 | 0 | 0 | 2.52 | -17.072 | 0 | 0 | 4.64 |
26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.618 | 0 | 0 | 11.982 |
27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.344 | 14.99 | 0 |
28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.365 | 0 |
29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.493 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM | Amplitude | Peak Type |
---|---|---|
2.50005 | 0.39929 | standard |
2.50789 | 0.420625 | standard |
2.52846 | 0.725644 | standard |
2.53635 | 0.707744 | standard |
2.59577 | 0.673895 | standard |
2.61546 | 0.690742 | standard |
2.62414 | 0.411856 | standard |
2.6439 | 0.39341 | standard |
3.32593 | 0.129012 | standard |
3.35097 | 1.0001 | standard |
3.35807 | 1.00013 | standard |
3.38312 | 0.129303 | standard |
3.46559 | 0.0846324 | standard |
3.47353 | 0.150098 | standard |
3.48511 | 0.179718 | standard |
3.49324 | 0.287236 | standard |
3.50129 | 0.177773 | standard |
3.51284 | 0.149523 | standard |
3.52077 | 0.0799059 | standard |
7.53671 | 0.157618 | standard |
7.54936 | 0.367593 | standard |
7.5619 | 0.317523 | standard |
7.60744 | 0.789762 | standard |
7.61906 | 0.543786 | standard |
7.7033 | 0.788961 | standard |
2.46845 | 0.581932 | standard |
2.6519 | 0.91008 | standard |
2.86033 | 0.06313 | standard |
2.94459 | 0.0520851 | standard |
3.08285 | 0.0897041 | standard |
3.17152 | 0.11665 | standard |
3.35415 | 0.977057 | standard |
3.54923 | 0.133774 | standard |
3.75167 | 0.0587321 | standard |
3.94706 | 0.0201541 | standard |
7.59337 | 1.0 | standard |
7.69125 | 0.520298 | standard |
2.33677 | 0.0494891 | standard |
2.4973 | 0.704169 | standard |
2.63053 | 0.724852 | standard |
2.92748 | 0.057065 | standard |
3.09327 | 0.0231391 | standard |
3.25653 | 0.111662 | standard |
3.35487 | 1.0 | standard |
3.51878 | 0.140704 | standard |
3.66316 | 0.073777 | standard |
3.78901 | 0.023681 | standard |
7.59265 | 0.946711 | standard |
7.70125 | 0.438695 | standard |
2.30384 | 0.0148751 | standard |
2.38716 | 0.0615682 | standard |
2.51487 | 0.782496 | standard |
2.59961 | 0.595325 | standard |
2.63322 | 0.588346 | standard |
2.84776 | 0.0645991 | standard |
3.17986 | 0.0191811 | standard |
3.35466 | 1.0 | standard |
3.50687 | 0.142 | standard |
3.61975 | 0.0723672 | standard |
3.71199 | 0.0269801 | standard |
7.59277 | 0.922113 | standard |
7.70287 | 0.43012 | standard |
2.33023 | 0.0175211 | standard |
2.40395 | 0.0670571 | standard |
2.52102 | 0.78219 | standard |
2.59237 | 0.569337 | standard |
2.63083 | 0.556115 | standard |
2.82085 | 0.06888 | standard |
3.35453 | 1.00001 | standard |
3.50387 | 0.141469 | standard |
3.60794 | 0.0695014 | standard |
3.6867 | 0.0280131 | standard |
7.59306 | 0.892611 | standard |
7.70303 | 0.431853 | standard |
2.35076 | 0.0252361 | standard |
2.41729 | 0.0712972 | standard |
2.52601 | 0.750499 | standard |
2.5868 | 0.547588 | standard |
2.62853 | 0.52754 | standard |
2.7993 | 0.0724503 | standard |
3.35436 | 1.0 | standard |
3.42852 | 0.121342 | standard |
3.50182 | 0.14003 | standard |
3.56539 | 0.0618341 | standard |
3.57571 | 0.0623931 | standard |
3.59816 | 0.06709 | standard |
3.66656 | 0.0286203 | standard |
7.59352 | 0.850255 | standard |
7.70269 | 0.424405 | standard |
2.44711 | 0.084305 | standard |
2.47519 | 0.124336 | standard |
2.53238 | 0.490716 | standard |
2.56181 | 0.855682 | standard |
2.61803 | 0.458044 | standard |
2.64795 | 0.0946583 | standard |
2.70328 | 0.124624 | standard |
3.35453 | 1.00004 | standard |
3.4123 | 0.061947 | standard |
3.44071 | 0.090839 | standard |
3.46776 | 0.117623 | standard |
3.4952 | 0.146941 | standard |
3.52248 | 0.101588 | standard |
3.54978 | 0.069951 | standard |
3.57794 | 0.035857 | standard |
7.50514 | 0.0506671 | standard |
7.55207 | 0.159877 | standard |
7.57696 | 0.33309 | standard |
7.60001 | 0.62658 | standard |
7.62562 | 0.225274 | standard |
7.70327 | 0.41244 | standard |
2.4754 | 0.155369 | standard |
2.49252 | 0.18727 | standard |
2.53223 | 0.509479 | standard |
2.54938 | 0.500068 | standard |
2.57777 | 0.485317 | standard |
2.61585 | 0.481239 | standard |
2.63442 | 0.164768 | standard |
2.67271 | 0.182541 | standard |
3.30269 | 0.0332121 | standard |
3.35452 | 1.00003 | standard |
3.40631 | 0.0358101 | standard |
3.43877 | 0.0560055 | standard |
3.45595 | 0.0967364 | standard |
3.47583 | 0.123784 | standard |
3.49393 | 0.171844 | standard |
3.51212 | 0.117521 | standard |
3.53193 | 0.0847875 | standard |
3.54904 | 0.0447523 | standard |
7.52127 | 0.0718776 | standard |
7.55039 | 0.165526 | standard |
7.57031 | 0.268813 | standard |
7.60303 | 0.622905 | standard |
7.62406 | 0.273805 | standard |
7.70329 | 0.476024 | standard |
2.48826 | 0.250818 | standard |
2.50053 | 0.279388 | standard |
2.5309 | 0.615381 | standard |
2.54316 | 0.595885 | standard |
2.58628 | 0.570996 | standard |
2.61538 | 0.582426 | standard |
2.62878 | 0.262198 | standard |
2.65804 | 0.267584 | standard |
3.31448 | 0.0605514 | standard |
3.35261 | 0.99998 | standard |
3.35644 | 1.00001 | standard |
3.39447 | 0.061508 | standard |
3.45215 | 0.067752 | standard |
3.46447 | 0.12153 | standard |
3.48072 | 0.146211 | standard |
3.49353 | 0.223914 | standard |
3.5063 | 0.142448 | standard |
3.52254 | 0.112186 | standard |
3.5349 | 0.0595512 | standard |
7.5292 | 0.105656 | standard |
7.54811 | 0.239121 | standard |
7.56647 | 0.292381 | standard |
7.60504 | 0.727039 | standard |
7.62222 | 0.392014 | standard |
7.7033 | 0.612727 | standard |
2.49544 | 0.33336 | standard |
2.50505 | 0.358642 | standard |
2.52955 | 0.684638 | standard |
2.53915 | 0.664757 | standard |
2.59185 | 0.636872 | standard |
2.61536 | 0.648516 | standard |
2.62589 | 0.347 | standard |
2.64949 | 0.337042 | standard |
3.32139 | 0.09372 | standard |
3.3516 | 0.999964 | standard |
3.35745 | 1.0 | standard |
3.38756 | 0.0942726 | standard |
3.46026 | 0.0777588 | standard |
3.46986 | 0.138651 | standard |
3.48346 | 0.16528 | standard |
3.49333 | 0.261555 | standard |
3.50313 | 0.162575 | standard |
3.5168 | 0.135385 | standard |
3.5264 | 0.0709715 | standard |
7.53378 | 0.134899 | standard |
7.54877 | 0.312043 | standard |
7.56378 | 0.308883 | standard |
7.60639 | 0.776242 | standard |
7.62059 | 0.486294 | standard |
7.7033 | 0.716481 | standard |
2.50005 | 0.399287 | standard |
2.50789 | 0.420622 | standard |
2.52846 | 0.725645 | standard |
2.53635 | 0.707744 | standard |
2.59577 | 0.673894 | standard |
2.61546 | 0.690741 | standard |
2.62414 | 0.411853 | standard |
2.6439 | 0.393406 | standard |
3.32593 | 0.129009 | standard |
3.35097 | 1.0001 | standard |
3.35807 | 1.00013 | standard |
3.38312 | 0.1293 | standard |
3.46559 | 0.0846326 | standard |
3.47353 | 0.150098 | standard |
3.48511 | 0.179718 | standard |
3.49324 | 0.287236 | standard |
3.50129 | 0.177773 | standard |
3.51284 | 0.149523 | standard |
3.52077 | 0.0799059 | standard |
7.53671 | 0.157617 | standard |
7.54936 | 0.36759 | standard |
7.5619 | 0.317524 | standard |
7.60744 | 0.789766 | standard |
7.61906 | 0.543786 | standard |
7.7033 | 0.788957 | standard |
2.50321 | 0.450718 | standard |
2.50986 | 0.46951 | standard |
2.52756 | 0.751987 | standard |
2.53425 | 0.73599 | standard |
2.59868 | 0.698612 | standard |
2.61565 | 0.717001 | standard |
2.62301 | 0.463752 | standard |
2.63999 | 0.437102 | standard |
3.329 | 0.164322 | standard |
3.35044 | 1.00013 | standard |
3.35861 | 1.00017 | standard |
3.37995 | 0.164624 | standard |
3.46955 | 0.0889481 | standard |
3.4762 | 0.160041 | standard |
3.4863 | 0.189777 | standard |
3.49314 | 0.306865 | standard |
3.49998 | 0.1897 | standard |
3.51007 | 0.159689 | standard |
3.51672 | 0.0872139 | standard |
7.53886 | 0.176395 | standard |
7.54963 | 0.408291 | standard |
7.56042 | 0.32225 | standard |
7.60878 | 0.773772 | standard |
7.61781 | 0.57652 | standard |
7.7033 | 0.841572 | standard |
2.50441 | 0.471599 | standard |
2.51066 | 0.489083 | standard |
2.52719 | 0.761122 | standard |
2.53341 | 0.746234 | standard |
2.59987 | 0.706448 | standard |
2.6157 | 0.727951 | standard |
2.62256 | 0.484712 | standard |
2.63844 | 0.454089 | standard |
3.33029 | 0.181607 | standard |
3.35023 | 1.00006 | standard |
3.35882 | 1.00009 | standard |
3.37876 | 0.18177 | standard |
3.47103 | 0.0894185 | standard |
3.47729 | 0.163772 | standard |
3.48675 | 0.194047 | standard |
3.49314 | 0.314541 | standard |
3.49947 | 0.193486 | standard |
3.50888 | 0.163857 | standard |
3.51514 | 0.0891848 | standard |
7.53964 | 0.183765 | standard |
7.54978 | 0.424237 | standard |
7.55983 | 0.323675 | standard |
7.60771 | 0.757386 | standard |
7.60929 | 0.768529 | standard |
7.61728 | 0.584534 | standard |
7.7033 | 0.862164 | standard |
2.5055 | 0.491341 | standard |
2.51133 | 0.508301 | standard |
2.52683 | 0.769323 | standard |
2.53266 | 0.754599 | standard |
2.60091 | 0.713997 | standard |
2.61578 | 0.737422 | standard |
2.62219 | 0.503722 | standard |
2.63709 | 0.471593 | standard |
3.33127 | 0.198523 | standard |
3.35002 | 1.00001 | standard |
3.35902 | 1.00005 | standard |
3.37767 | 0.19878 | standard |
3.47241 | 0.0915691 | standard |
3.47823 | 0.167394 | standard |
3.48716 | 0.198022 | standard |
3.49304 | 0.321644 | standard |
3.49901 | 0.197301 | standard |
3.50789 | 0.167381 | standard |
3.51376 | 0.0911086 | standard |
7.54043 | 0.191291 | standard |
7.54987 | 0.438282 | standard |
7.55933 | 0.324908 | standard |
7.60778 | 0.752012 | standard |
7.60965 | 0.76658 | standard |
7.61687 | 0.595873 | standard |
7.61895 | 0.567269 | standard |
7.7033 | 0.881222 | standard |
2.50724 | 0.525789 | standard |
2.51242 | 0.540776 | standard |
2.52623 | 0.783328 | standard |
2.53136 | 0.770524 | standard |
2.60267 | 0.725925 | standard |
2.61593 | 0.7534 | standard |
2.62161 | 0.538027 | standard |
2.63487 | 0.502101 | standard |
3.33306 | 0.231393 | standard |
3.34972 | 0.999994 | standard |
3.35933 | 1.00002 | standard |
3.37599 | 0.231496 | standard |
3.47468 | 0.0948536 | standard |
3.47987 | 0.17377 | standard |
3.48776 | 0.206279 | standard |
3.49304 | 0.3337 | standard |
3.49831 | 0.204292 | standard |
3.50626 | 0.173587 | standard |
3.51139 | 0.0949341 | standard |
7.54161 | 0.20431 | standard |
7.54997 | 0.461994 | standard |
7.55844 | 0.327008 | standard |
7.60787 | 0.726106 | standard |
7.61034 | 0.752575 | standard |
7.61612 | 0.610052 | standard |
7.61869 | 0.569671 | standard |
7.7033 | 0.914419 | standard |
2.50798 | 0.541757 | standard |
2.51287 | 0.556023 | standard |
2.52595 | 0.788934 | standard |
2.53084 | 0.776736 | standard |
2.60341 | 0.732767 | standard |
2.61597 | 0.75976 | standard |
2.62137 | 0.552963 | standard |
2.63394 | 0.514562 | standard |
3.33375 | 0.247425 | standard |
3.34952 | 0.999988 | standard |
3.35953 | 1.00001 | standard |
3.3753 | 0.247514 | standard |
3.47567 | 0.0968172 | standard |
3.48051 | 0.176674 | standard |
3.48807 | 0.207233 | standard |
3.49304 | 0.339344 | standard |
3.49801 | 0.207199 | standard |
3.50557 | 0.176567 | standard |
3.5104 | 0.0966641 | standard |
7.5421 | 0.209938 | standard |
7.55006 | 0.472446 | standard |
7.55805 | 0.328636 | standard |
7.60799 | 0.718908 | standard |
7.6106 | 0.750745 | standard |
7.61584 | 0.621067 | standard |
7.61845 | 0.575729 | standard |
7.7033 | 0.929646 | standard |
2.50865 | 0.557004 | standard |
2.51327 | 0.570239 | standard |
2.52572 | 0.795618 | standard |
2.53035 | 0.783352 | standard |
2.60411 | 0.739272 | standard |
2.61605 | 0.766585 | standard |
2.62115 | 0.568653 | standard |
2.63311 | 0.526525 | standard |
3.33435 | 0.262986 | standard |
3.34932 | 1.00001 | standard |
3.35963 | 1.0 | standard |
3.3747 | 0.262927 | standard |
3.47646 | 0.0976612 | standard |
3.48115 | 0.179345 | standard |
3.48831 | 0.210984 | standard |
3.49304 | 0.344814 | standard |
3.49771 | 0.210297 | standard |
3.50492 | 0.179416 | standard |
3.50951 | 0.0981419 | standard |
7.54249 | 0.215336 | standard |
7.55006 | 0.481617 | standard |
7.55775 | 0.329225 | standard |
7.60814 | 0.71624 | standard |
7.6108 | 0.753519 | standard |
7.61553 | 0.62626 | standard |
7.61834 | 0.573289 | standard |
7.7033 | 0.943848 | standard |
2.51144 | 0.617081 | standard |
2.51501 | 0.628262 | standard |
2.52461 | 0.815417 | standard |
2.52812 | 0.805883 | standard |
2.60718 | 0.754921 | standard |
2.61637 | 0.788897 | standard |
2.62027 | 0.627979 | standard |
2.62949 | 0.58073 | standard |
3.33702 | 0.341809 | standard |
3.34852 | 0.982912 | standard |
3.36042 | 0.982882 | standard |
3.37203 | 0.341686 | standard |
3.48031 | 0.103992 | standard |
3.48383 | 0.189899 | standard |
3.48941 | 0.221833 | standard |
3.49304 | 0.36541 | standard |
3.49656 | 0.22324 | standard |
3.50215 | 0.189952 | standard |
3.50566 | 0.103967 | standard |
7.54445 | 0.239139 | standard |
7.55026 | 0.518225 | standard |
7.55617 | 0.331465 | standard |
7.60876 | 0.683246 | standard |
7.61178 | 0.761776 | standard |
7.61444 | 0.679312 | standard |
7.61746 | 0.582747 | standard |
7.7033 | 1.0 | standard |