3-Chloroaniline hydrochloride

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05209
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H6ClN.ClH/c7-5-2-1-3-6(8)4-5;/h1-4H,8H2;1H
	Note 1	10?11

Sample description:

Compound	Type	Concentration
3-Chloroaniline hydrochloride	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

	9	10	11	12
9	7.169	8.798	8.798	0
10	0	6.845	0	1.571
11	0	0	6.741	1.571
12	0	0	0	6.864

Spectra

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

PPM	Amplitude	Peak Type
6.73298	0.491633	standard
6.73497	0.501526	standard
6.74765	0.529191	standard
6.74964	0.537522	standard
6.83647	0.471169	standard
6.83849	0.52225	standard
6.85314	0.632111	standard
6.86377	1.00004	standard
7.15505	0.42484	standard
7.16958	0.773405	standard
7.18425	0.365407	standard
6.60526	0.157855	standard
6.86432	1.0	standard
7.01915	0.496174	standard
7.10496	0.148246	standard
7.15852	0.0999741	standard
7.22924	0.195599	standard
7.34876	0.0406331	standard
7.4352	0.067818	standard
6.66459	0.253994	standard
6.80962	0.662866	standard
6.86578	0.94788	standard
6.88891	1.0	standard
7.05371	0.481619	standard
7.19691	0.352665	standard
7.34047	0.112902	standard
6.68738	0.280909	standard
6.79252	0.747914	standard
6.8667	0.890689	standard
6.88172	1.0	standard
7.07616	0.420532	standard
7.18516	0.39488	standard
7.29459	0.131301	standard
6.68221	0.259037	standard
6.69417	0.286196	standard
6.79095	0.707574	standard
6.87891	1.00001	standard
7.08444	0.388963	standard
7.18191	0.400501	standard
7.27967	0.136691	standard
6.68809	0.262099	standard
6.69944	0.288446	standard
6.78678	0.643518	standard
6.87655	1.00001	standard
7.09156	0.361827	standard
7.17962	0.400671	standard
7.26783	0.140008	standard
6.71549	0.245374	standard
6.72141	0.258773	standard
6.76232	0.341827	standard
6.8246	0.281696	standard
6.8645	1.00001	standard
7.12734	0.225886	standard
7.17271	0.352284	standard
7.21491	0.146542	standard
6.7243	0.288514	standard
6.72835	0.301232	standard
6.75668	0.351693	standard
6.8317	0.321832	standard
6.86043	1.00002	standard
7.14177	0.248788	standard
7.17049	0.430577	standard
7.19948	0.20005	standard
6.72869	0.455773	standard
6.73168	0.471292	standard
6.75076	0.512354	standard
6.75347	0.524014	standard
6.83224	0.434657	standard
6.83514	0.495753	standard
6.85793	0.934996	standard
6.86011	0.971952	standard
6.86374	1.00017	standard
7.14825	0.406847	standard
7.16996	0.716171	standard
7.19184	0.329933	standard
6.73126	0.47898	standard
6.73369	0.492689	standard
6.74886	0.524136	standard
6.75122	0.534483	standard
6.83473	0.457046	standard
6.83717	0.51383	standard
6.85474	0.691713	standard
6.8638	1.00005	standard
7.15222	0.421678	standard
7.16975	0.757555	standard
7.18728	0.353477	standard
6.73298	0.491633	standard
6.73497	0.501526	standard
6.74765	0.529192	standard
6.74964	0.537523	standard
6.83647	0.47117	standard
6.83849	0.52225	standard
6.85314	0.632113	standard
6.86377	1.00004	standard
7.15505	0.424838	standard
7.16958	0.7734	standard
7.18425	0.365405	standard
6.73422	0.504716	standard
6.73588	0.507481	standard
6.74674	0.53183	standard
6.74848	0.529598	standard
6.8377	0.47952	standard
6.8394	0.525433	standard
6.85193	0.606269	standard
6.86377	1.00006	standard
7.15703	0.422581	standard
7.16955	0.778731	standard
7.18207	0.371345	standard
6.73468	0.500333	standard
6.73631	0.503246	standard
6.74637	0.530243	standard
6.748	0.527518	standard
6.83821	0.480577	standard
6.83981	0.523925	standard
6.84994	0.505863	standard
6.85155	0.587807	standard
6.86376	1.00028	standard
7.15783	0.419944	standard
7.1695	0.77723	standard
7.18123	0.371636	standard
6.73506	0.49879	standard
6.73663	0.501768	standard
6.74606	0.526969	standard
6.74762	0.524169	standard
6.83857	0.479298	standard
6.84012	0.521669	standard
6.8497	0.515011	standard
6.85109	0.58469	standard
6.86376	1.00034	standard
7.15852	0.418921	standard
7.16948	0.779289	standard
7.18048	0.374071	standard
6.73585	0.511912	standard
6.73712	0.514642	standard
6.74553	0.526274	standard
6.74696	0.523365	standard
6.83937	0.494828	standard
6.84061	0.531602	standard
6.84907	0.507892	standard
6.85046	0.570549	standard
6.86377	1.00009	standard
7.15971	0.41864	standard
7.16948	0.78425	standard
7.17919	0.378868	standard
6.73613	0.507461	standard
6.73739	0.509567	standard
6.74532	0.525884	standard
6.74667	0.522975	standard
6.83961	0.484004	standard
6.84094	0.522169	standard
6.84885	0.508591	standard
6.85017	0.566048	standard
6.86377	1.00007	standard
7.16021	0.417168	standard
7.16945	0.78246	standard
7.1787	0.379529	standard
6.73644	0.517779	standard
6.73753	0.520388	standard
6.74512	0.528176	standard
6.74638	0.52531	standard
6.8399	0.488142	standard
6.84114	0.524597	standard
6.84864	0.511969	standard
6.84987	0.564818	standard
6.86377	1.00013	standard
7.16065	0.417925	standard
7.16945	0.784021	standard
7.1782	0.381311	standard
6.73756	0.520226	standard
6.73848	0.523044	standard
6.7443	0.523057	standard
6.74522	0.520243	standard
6.84105	0.498319	standard
6.84195	0.527454	standard
6.84777	0.509335	standard
6.84875	0.544966	standard
6.86378	1.00002	standard
7.16264	0.407443	standard
7.16938	0.785965	standard
7.17612	0.39136	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

3-Chloroaniline hydrochloride

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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