4-(4-Fluorophenyl)-4-oxobutanoic acid

Simulation outputs:

InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

Parameter

Value

Field strength

600.01(MHz)

RMSD of the fit

0.02518

Temperature

298 K

7.4

InChI

InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

Note 1

19,20?21,22

Additional coupling constants

Spin	Coupling constant
15	10.192
16	10.192
17	5.506
18	5.506

Sample description:

Compound	Type	Concentration
4-(4-Fluorophenyl)-4-oxobutanoic acid	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	18	19	20	21	22
15	7.262	1.5	8.8	0	0	0	0	0
16	0	7.262	0	8.8	0	0	0	0
17	0	0	8.066	1.5	0	0	0	0
18	0	0	0	8.066	0	0	0	0
19	0	0	0	0	3.306	-14.0	7.139	7.139
20	0	0	0	0	0	3.306	7.139	7.139
21	0	0	0	0	0	0	2.547	-14.0
22	0	0	0	0	0	0	0	2.547

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
2.53511	0.510039	standard
2.547	1.0	standard
2.55889	0.51386	standard
3.29458	0.51386	standard
3.30647	1.0	standard
3.31836	0.510039	standard
7.24594	0.429136	standard
7.26083	0.611302	standard
7.26261	0.609472	standard
7.27749	0.430715	standard
8.05407	0.443707	standard
8.0633	0.491759	standard
8.06855	0.492158	standard
8.07778	0.444002	standard
2.33265	0.286015	standard
2.3735	0.324583	standard
2.54265	0.987679	standard
2.70505	0.862743	standard
3.1484	0.862761	standard
3.31081	0.986766	standard
3.48006	0.324638	standard
3.52092	0.286084	standard
7.00967	0.574759	standard
7.23431	1.0	standard
7.25961	0.973235	standard
7.48371	0.799866	standard
7.90195	0.813903	standard
8.04015	0.836031	standard
8.11918	0.740277	standard
8.25846	0.59685	standard
2.42625	0.377075	standard
2.54234	1.0	standard
2.65559	0.751263	standard
3.19788	0.751267	standard
3.31114	0.998866	standard
3.42738	0.37775	standard
7.09724	0.536237	standard
7.24644	0.865083	standard
7.26404	0.849614	standard
7.41289	0.666276	standard
7.95367	0.681111	standard
8.04581	0.715961	standard
8.09834	0.660735	standard
8.19093	0.555436	standard
2.45394	0.409796	standard
2.54288	0.999995	standard
2.63044	0.673929	standard
3.22303	0.673937	standard
3.31059	1.0	standard
3.39952	0.409808	standard
7.13968	0.489658	standard
7.25145	0.763388	standard
7.2648	0.753439	standard
7.37635	0.577159	standard
7.98052	0.591221	standard
8.04964	0.627735	standard
8.08903	0.591781	standard
8.15838	0.506365	standard
2.46448	0.419843	standard
2.54349	1.0	standard
2.62182	0.648676	standard
3.2317	0.650329	standard
3.31001	0.998879	standard
3.38908	0.41981	standard
7.1536	0.474446	standard
7.2529	0.732028	standard
7.26482	0.723145	standard
7.36394	0.549924	standard
7.98967	0.56325	standard
8.05111	0.600524	standard
8.08614	0.569749	standard
8.14777	0.490529	standard
2.47292	0.427972	standard
2.54399	0.999993	standard
2.61476	0.632333	standard
3.23875	0.630731	standard
3.30947	1.00001	standard
3.38061	0.429221	standard
7.1647	0.463746	standard
7.25411	0.710563	standard
7.26476	0.703165	standard
7.35403	0.529713	standard
7.99707	0.543802	standard
8.05237	0.581352	standard
8.08387	0.555386	standard
8.13931	0.47974	standard
2.51064	0.468584	standard
2.54626	1.00006	standard
2.58188	0.563346	standard
3.27158	0.563323	standard
3.30723	0.998737	standard
3.34283	0.468613	standard
7.21389	0.432115	standard
7.25855	0.633993	standard
7.26391	0.631238	standard
7.30853	0.459344	standard
8.03084	0.472056	standard
8.0585	0.514527	standard
8.07428	0.503384	standard
8.10197	0.445874	standard
2.52297	0.483577	standard
2.54673	1.00005	standard
2.57049	0.542946	standard
3.28303	0.544738	standard
3.30674	1.00006	standard
3.33055	0.481987	standard
7.23007	0.429269	standard
7.25971	0.612675	standard
7.26346	0.61251	standard
7.29307	0.439652	standard
8.04241	0.45194	standard
8.06086	0.499053	standard
8.07138	0.493328	standard
8.08983	0.443249	standard
2.52906	0.497903	standard
2.5469	1.0	standard
2.56473	0.526494	standard
3.28883	0.526659	standard
3.30659	0.998245	standard
3.32445	0.496193	standard
7.23806	0.429377	standard
7.2603	0.60661	standard
7.2631	0.607841	standard
7.28531	0.431707	standard
8.04824	0.444737	standard
8.06208	0.493416	standard
8.06997	0.489034	standard
8.08381	0.441545	standard
2.53268	0.510014	standard
2.54695	1.00058	standard
2.56122	0.514601	standard
3.29225	0.514601	standard
3.30652	1.00058	standard
3.32079	0.510015	standard
7.24277	0.426939	standard
7.26069	0.611097	standard
7.26275	0.61101	standard
7.28067	0.429851	standard
8.05167	0.441204	standard
8.06274	0.488116	standard
8.0691	0.489599	standard
8.08017	0.441505	standard
2.53511	0.510025	standard
2.547	1.0	standard
2.55889	0.513846	standard
3.29458	0.513846	standard
3.30647	1.0	standard
3.31836	0.510025	standard
7.24594	0.429134	standard
7.26083	0.611215	standard
7.26261	0.609427	standard
7.27749	0.430679	standard
8.05407	0.443799	standard
8.0633	0.491877	standard
8.06855	0.492243	standard
8.07778	0.444077	standard
2.53684	0.512463	standard
2.54705	1.00116	standard
2.55721	0.510881	standard
3.29631	0.512646	standard
3.30647	0.997638	standard
3.31668	0.510705	standard
7.24824	0.42928	standard
7.26102	0.610759	standard
7.26252	0.610986	standard
7.2753	0.429292	standard
8.05571	0.442303	standard
8.06361	0.489889	standard
8.06814	0.489714	standard
8.07604	0.442076	standard
2.53753	0.512554	standard
2.54705	1.00133	standard
2.55656	0.512552	standard
3.29695	0.510538	standard
3.30647	0.997295	standard
3.31598	0.510539	standard
7.24923	0.430566	standard
7.26108	0.604561	standard
7.26257	0.60735	standard
7.27442	0.428891	standard
8.05636	0.441775	standard
8.06374	0.488567	standard
8.06801	0.48849	standard
8.07539	0.441664	standard
2.53813	0.512652	standard
2.54705	1.00151	standard
2.55597	0.512651	standard
3.2975	0.512651	standard
3.30642	1.00151	standard
3.31534	0.512652	standard
7.24994	0.428235	standard
7.26111	0.607906	standard
7.26244	0.607994	standard
7.2736	0.428047	standard
8.05698	0.441169	standard
8.0639	0.489335	standard
8.06785	0.489151	standard
8.07477	0.440985	standard
2.53912	0.512855	standard
2.54705	1.0019	standard
2.55498	0.512853	standard
3.29849	0.512853	standard
3.30642	1.0019	standard
3.31435	0.512855	standard
7.25134	0.428491	standard
7.26117	0.600044	standard
7.26247	0.600102	standard
7.2723	0.428518	standard
8.05795	0.441904	standard
8.0641	0.488936	standard
8.06765	0.489036	standard
8.07379	0.442013	standard
2.53952	0.512934	standard
2.54705	1.00199	standard
2.55458	0.512933	standard
3.29894	0.514306	standard
3.30642	1.00211	standard
3.31395	0.512949	standard
7.25183	0.425912	standard
7.26132	0.609745	standard
7.26233	0.611256	standard
7.27181	0.422899	standard
8.05841	0.437984	standard
8.06424	0.486418	standard
8.06751	0.486588	standard
8.07334	0.438169	standard
2.53991	0.513224	standard
2.54705	1.00233	standard
2.55418	0.513223	standard
3.29928	0.513223	standard
3.30642	1.00233	standard
3.31355	0.513224	standard
7.25229	0.424145	standard
7.26125	0.608195	standard
7.26228	0.604865	standard
7.27124	0.426582	standard
8.05875	0.436209	standard
8.06429	0.483652	standard
8.06747	0.484422	standard
8.073	0.436909	standard
2.5416	0.509671	standard
2.5471	1.0	standard
2.55255	0.512106	standard
3.30092	0.511752	standard
3.30642	0.995631	standard
3.31192	0.511753	standard
7.25456	0.421089	standard
7.26138	0.591701	standard
7.26226	0.591639	standard
7.26909	0.421033	standard
8.06037	0.434843	standard
8.06463	0.482244	standard
8.06701	0.48714	standard
8.07128	0.438189	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-(4-Fluorophenyl)-4-oxobutanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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