3-Chloro-4-methoxyaniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02878
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
3-Chloro-4-methoxyaniline	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

	11	12	13	14	15	16
11	3.835	-14.0	-14.0	0	0	0
12	0	3.835	-14.0	0	0	0
13	0	0	3.835	0	0	0
14	0	0	0	6.775	8.875	3.147
15	0	0	0	0	7.002	0
16	0	0	0	0	0	6.943

Spectra

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

PPM	Amplitude	Peak Type
3.83454	1.0	standard
6.76475	0.0854683	standard
6.76992	0.090231	standard
6.77951	0.09853	standard
6.78469	0.10027	standard
6.9402	0.185516	standard
6.94537	0.179281	standard
6.99501	0.179891	standard
7.00979	0.158362	standard
3.83454	1.0	standard
6.58334	0.0300461	standard
6.65168	0.0370371	standard
6.86584	0.297003	standard
6.92743	0.487885	standard
7.15753	0.0522941	standard
3.83454	1.0	standard
6.65336	0.0395962	standard
6.70147	0.0521894	standard
6.7986	0.103489	standard
6.84552	0.205739	standard
6.92648	0.314806	standard
6.95193	0.359064	standard
7.09744	0.0790821	standard
3.83454	1.0	standard
6.68707	0.0481872	standard
6.72393	0.063101	standard
6.7966	0.105952	standard
6.83319	0.173311	standard
6.92723	0.253335	standard
6.96093	0.382032	standard
7.07003	0.0982679	standard
3.83454	1.0	standard
6.69787	0.0515972	standard
6.73097	0.066856	standard
6.79542	0.106251	standard
6.82848	0.161763	standard
6.92838	0.239246	standard
6.96247	0.375652	standard
7.06135	0.105174	standard
3.83454	1.0	standard
6.70643	0.054578	standard
6.73633	0.069843	standard
6.79441	0.106121	standard
6.82423	0.15069	standard
6.92937	0.229429	standard
6.96413	0.337791	standard
7.0546	0.110855	standard
3.83454	1.0	standard
6.74276	0.0709366	standard
6.75808	0.0830497	standard
6.78696	0.103027	standard
6.80227	0.119857	standard
6.93543	0.198925	standard
6.95073	0.173683	standard
6.9821	0.205579	standard
7.02639	0.138035	standard
3.83454	1.0	standard
6.754	0.0775472	standard
6.76425	0.0870472	standard
6.78353	0.100465	standard
6.79377	0.110256	standard
6.93776	0.192885	standard
6.94804	0.174819	standard
6.98832	0.192019	standard
7.01786	0.148515	standard
3.83454	1.0	standard
6.75942	0.0813336	standard
6.76713	0.0887626	standard
6.78162	0.0992177	standard
6.78933	0.105645	standard
6.93893	0.189646	standard
6.94668	0.176196	standard
6.99159	0.185783	standard
7.01375	0.153388	standard
3.83454	1.0	standard
6.76268	0.0835587	standard
6.76883	0.090041	standard
6.78042	0.0986543	standard
6.78656	0.102748	standard
6.93972	0.187983	standard
6.94585	0.17772	standard
6.99362	0.182238	standard
7.01137	0.156344	standard
3.83454	1.0	standard
6.76475	0.0854532	standard
6.76992	0.0902211	standard
6.77951	0.0984691	standard
6.78469	0.0995519	standard
6.9402	0.185462	standard
6.94537	0.178632	standard
6.99501	0.179889	standard
7.00979	0.157737	standard
3.83454	1.0	standard
6.76623	0.0867667	standard
6.77072	0.0902598	standard
6.77891	0.0986563	standard
6.7833	0.0987596	standard
6.94059	0.184212	standard
6.94498	0.180877	standard
6.996	0.17825	standard
7.0086	0.159817	standard
3.83454	1.0	standard
6.76682	0.0873936	standard
6.77102	0.0901727	standard
6.77871	0.0982957	standard
6.78281	0.0977529	standard
6.94069	0.183711	standard
6.94478	0.180695	standard
6.9964	0.177563	standard
7.0082	0.159856	standard
3.83454	1.0	standard
6.76742	0.088521	standard
6.77122	0.0909176	standard
6.77841	0.0980211	standard
6.78232	0.0974205	standard
6.94079	0.182895	standard
6.94469	0.181139	standard
6.9967	0.176777	standard
7.0078	0.161197	standard
3.83454	1.0	standard
6.7682	0.0884756	standard
6.77172	0.0911445	standard
6.77811	0.0977016	standard
6.78153	0.0967921	standard
6.94098	0.182417	standard
6.94449	0.180851	standard
6.99729	0.175471	standard
7.00711	0.162342	standard
3.83454	1.0	standard
6.7686	0.0894869	standard
6.77182	0.0913371	standard
6.77791	0.0971453	standard
6.78123	0.0961833	standard
6.94108	0.182069	standard
6.9444	0.181306	standard
6.99759	0.175079	standard
7.00691	0.162653	standard
3.83454	1.0	standard
6.76889	0.0894009	standard
6.77202	0.0912764	standard
6.77781	0.097542	standard
6.78094	0.0957994	standard
6.94118	0.182019	standard
6.9443	0.182029	standard
6.99779	0.174862	standard
7.00661	0.163046	standard
3.83454	1.0	standard
6.77038	0.0911354	standard
6.77272	0.0929466	standard
6.77721	0.0964529	standard
6.77955	0.0945538	standard
6.94157	0.182625	standard
6.94391	0.182475	standard
6.99878	0.172127	standard
7.00562	0.165353	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Chloro-4-methoxyaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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