3-(4-Chloroanilino)propanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02494
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
	Note 1	16,17?14,15
	Note 2	18,19?20,21

Sample description:

Compound	Type	Concentration
3-(4-Chloroanilino)propanoic 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

	14	15	16	17	18	19	20	21
14	7.244	1.5	8.856	0	0	0	0	0
15	0	7.244	0	8.856	0	0	0	0
16	0	0	6.8	1.5	0	0	0	0
17	0	0	0	6.8	0	0	0	0
18	0	0	0	0	2.451	-14.0	7.534	7.534
19	0	0	0	0	0	2.451	7.534	7.534
20	0	0	0	0	0	0	3.294	-14.0
21	0	0	0	0	0	0	0	3.294

Spectra

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

PPM	Amplitude	Peak Type
2.4387	0.508913	standard
2.45128	0.999931	standard
2.46382	0.513993	standard
3.28178	0.51283	standard
3.29427	1.0	standard
3.30686	0.508922	standard
6.79253	0.82503	standard
6.8072	0.850908	standard
7.23688	0.85103	standard
7.25155	0.824967	standard
2.22651	0.166849	standard
2.26761	0.186761	standard
2.44693	0.562888	standard
2.62007	0.479836	standard
3.12543	0.4792	standard
3.29862	0.56285	standard
3.47806	0.18691	standard
3.51902	0.167046	standard
6.6627	0.388776	standard
6.88547	1.0	standard
7.1586	0.99999	standard
7.38138	0.388649	standard
2.3238	0.265769	standard
2.44648	0.699498	standard
2.5665	0.514031	standard
3.17912	0.515163	standard
3.29907	0.699523	standard
3.4219	0.266261	standard
6.71438	0.532624	standard
6.86194	0.999573	standard
7.18221	1.0	standard
7.32969	0.532674	standard
2.35317	0.337846	standard
2.44708	0.816171	standard
2.53973	0.542543	standard
3.20592	0.542583	standard
3.29846	0.815049	standard
3.3924	0.336918	standard
6.73807	0.623811	standard
6.84836	0.999713	standard
7.19571	1.00001	standard
7.30601	0.623519	standard
2.36426	0.36494	standard
2.44769	0.859871	standard
2.53047	0.553296	standard
3.21513	0.551915	standard
3.29786	0.859895	standard
3.3813	0.364955	standard
6.74569	0.657759	standard
6.84366	0.999951	standard
7.20048	1.00001	standard
7.29845	0.657588	standard
2.3732	0.387542	standard
2.44829	0.898018	standard
2.52302	0.559911	standard
3.22258	0.561408	standard
3.29729	0.896992	standard
3.37241	0.388701	standard
6.75157	0.685614	standard
6.83971	0.999943	standard
7.20437	1.00001	standard
7.29251	0.685435	standard
2.41293	0.470203	standard
2.45052	1.00003	standard
2.48816	0.560653	standard
3.25744	0.558993	standard
3.29503	1.00003	standard
3.33267	0.471667	standard
6.77694	0.779209	standard
6.82087	0.946241	standard
7.2232	0.946206	standard
7.26721	0.77859	standard
2.42591	0.482638	standard
2.45101	1.00006	standard
2.47611	0.542378	standard
3.26954	0.54249	standard
3.29456	0.998565	standard
3.31964	0.482683	standard
6.78485	0.792065	standard
6.81418	0.901828	standard
7.22989	0.899491	standard
7.25923	0.791837	standard
2.43236	0.498564	standard
2.45116	1.00009	standard
2.47001	0.525774	standard
3.27564	0.525915	standard
3.29442	0.998502	standard
3.31324	0.496849	standard
6.78876	0.8054	standard
6.81074	0.878233	standard
7.23334	0.878044	standard
7.25539	0.803679	standard
2.43617	0.508931	standard
2.45123	1.00053	standard
2.4663	0.513302	standard
3.2793	0.514936	standard
3.29432	1.00058	standard
3.30938	0.508938	standard
6.79106	0.824204	standard
6.80857	0.855453	standard
7.2355	0.85589	standard
7.25302	0.824542	standard
2.4387	0.509067	standard
2.45128	0.999931	standard
2.46382	0.514148	standard
3.28178	0.512985	standard
3.29427	1.0	standard
3.30686	0.509075	standard
6.79253	0.825524	standard
6.8072	0.851603	standard
7.23688	0.851603	standard
7.25155	0.825524	standard
2.44053	0.511896	standard
2.45131	1.0003	standard
2.46204	0.51205	standard
3.28351	0.511974	standard
3.29427	0.99881	standard
3.30502	0.511975	standard
6.79361	0.826901	standard
6.80621	0.848937	standard
7.23786	0.848869	standard
7.25046	0.826876	standard
2.44127	0.509359	standard
2.45133	1.00133	standard
2.46134	0.511546	standard
3.28421	0.511373	standard
3.29427	0.997201	standard
3.30433	0.511374	standard
6.79411	0.837745	standard
6.80582	0.839574	standard
7.23836	0.843103	standard
7.25007	0.834123	standard
2.44192	0.511506	standard
2.45133	1.00151	standard
2.46075	0.511505	standard
3.2849	0.511799	standard
3.29424	0.999029	standard
3.30363	0.511619	standard
6.7944	0.833631	standard
6.80542	0.83868	standard
7.23865	0.83868	standard
7.24968	0.83363	standard
2.44296	0.513332	standard
2.45133	1.0019	standard
2.45966	0.512533	standard
3.28589	0.512521	standard
3.29422	1.0018	standard
3.30264	0.512124	standard
6.79509	0.836131	standard
6.80483	0.840554	standard
7.23924	0.842474	standard
7.24899	0.836385	standard
2.4434	0.511752	standard
2.45133	1.00201	standard
2.45926	0.511751	standard
3.28634	0.513091	standard
3.29422	1.00211	standard
3.30215	0.511766	standard
6.79528	0.832877	standard
6.80453	0.841337	standard
7.23954	0.841299	standard
7.2488	0.832944	standard
2.4438	0.51184	standard
2.45133	1.00222	standard
2.45887	0.51184	standard
3.28673	0.513314	standard
3.29422	1.00233	standard
3.30175	0.511854	standard
6.79558	0.840573	standard
6.80434	0.835816	standard
7.23973	0.835661	standard
7.24849	0.840724	standard
2.44553	0.514834	standard
2.45133	1.00386	standard
2.45713	0.514834	standard
3.28842	0.514834	standard
3.29422	1.00386	standard
3.30002	0.514835	standard
6.79656	0.840145	standard
6.80336	0.838127	standard
7.24072	0.840545	standard
7.24751	0.840065	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(4-Chloroanilino)propanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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