2-Chloro-1,4-dimethoxybenzene

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02777
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
	Note 1	12,13,14?15,16,17

Sample description:

Compound	Type	Concentration
2-Chloro-1,4-dimethoxybenzene	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

	12	13	14	15	16	17	18	19	20
12	3.869	-14.0	-14.0	0	0	0	0	0	0
13	0	3.869	-14.0	0	0	0	0	0	0
14	0	0	3.869	0	0	0	0	0	0
15	0	0	0	3.794	-14.0	-14.0	0	0	0
16	0	0	0	0	3.794	-14.0	0	0	0
17	0	0	0	0	0	3.794	0	0	0
18	0	0	0	0	0	0	6.951	8.82	2.233
19	0	0	0	0	0	0	0	7.111	0
20	0	0	0	0	0	0	0	0	7.135

Spectra

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

PPM	Amplitude	Peak Type
3.79397	1.0	standard
3.86876	0.999695	standard
6.94146	0.0903347	standard
6.94502	0.091512	standard
6.95613	0.108045	standard
6.95969	0.107554	standard
7.10392	0.184072	standard
7.1186	0.157323	standard
7.13358	0.196478	standard
7.13713	0.195756	standard
3.79475	0.99901	standard
3.86798	1.0	standard
6.76713	0.0231321	standard
6.79907	0.0258701	standard
7.05653	0.36167	standard
7.11418	0.268674	standard
7.27719	0.039368	standard
3.79414	1.0	standard
3.86859	0.999704	standard
6.83398	0.0347883	standard
6.86106	0.0390701	standard
6.98286	0.162114	standard
7.00924	0.212628	standard
7.06685	0.298097	standard
7.12163	0.241742	standard
7.14654	0.192959	standard
7.213	0.0678271	standard
3.79402	0.999517	standard
3.8687	1.00001	standard
6.86674	0.04422	standard
6.88893	0.0496126	standard
6.97758	0.147082	standard
6.99968	0.181114	standard
7.07333	0.272791	standard
7.1244	0.231619	standard
7.14625	0.194888	standard
7.18258	0.095347	standard
3.794	0.999575	standard
3.86872	1.00001	standard
6.87727	0.048168	standard
6.89763	0.0537052	standard
6.97571	0.142374	standard
6.99594	0.171864	standard
7.07599	0.2639	standard
7.12543	0.228796	standard
7.14552	0.198277	standard
7.17282	0.109957	standard
3.79399	0.999738	standard
3.86873	1.00001	standard
6.88561	0.051751	standard
6.90425	0.057356	standard
6.97417	0.139272	standard
6.99271	0.1647	standard
7.07835	0.256541	standard
7.12622	0.226748	standard
7.14499	0.202874	standard
7.16484	0.125874	standard
3.79397	1.0	standard
3.86875	0.99964	standard
6.92061	0.0721302	standard
6.93105	0.0762567	standard
6.96466	0.118164	standard
6.97497	0.130612	standard
7.09189	0.215781	standard
7.13577	0.27295	standard
3.79397	0.999781	standard
3.86876	1.0	standard
6.93139	0.0811758	standard
6.93827	0.084645	standard
6.96072	0.114913	standard
6.96772	0.119098	standard
7.09758	0.200898	standard
7.13147	0.24595	standard
7.13877	0.203211	standard
3.79397	0.999672	standard
3.86876	1.0	standard
6.93647	0.0860439	standard
6.94169	0.0878503	standard
6.95858	0.112365	standard
6.96379	0.11347	standard
7.10065	0.192526	standard
7.12276	0.160345	standard
7.13271	0.205974	standard
7.13795	0.198123	standard
3.79397	1.0	standard
3.86876	0.999692	standard
6.93951	0.0888309	standard
6.94371	0.0901994	standard
6.95715	0.109909	standard
6.96135	0.109756	standard
7.10263	0.187098	standard
7.12024	0.156889	standard
7.13325	0.199211	standard
7.13745	0.19683	standard
3.79397	0.999979	standard
3.86876	1.0	standard
6.94146	0.0904638	standard
6.94502	0.091655	standard
6.95613	0.108288	standard
6.95969	0.107454	standard
7.10392	0.183855	standard
7.1186	0.157302	standard
7.13358	0.196682	standard
7.13713	0.195958	standard
3.79397	0.999536	standard
3.86876	1.0	standard
6.94284	0.0920174	standard
6.94582	0.0931386	standard
6.95542	0.106679	standard
6.95851	0.105886	standard
7.10491	0.181553	standard
7.1175	0.158383	standard
7.13387	0.196665	standard
7.13685	0.19631	standard
3.79397	0.999879	standard
3.86876	1.0	standard
6.94343	0.0926827	standard
6.94623	0.0936932	standard
6.95522	0.106969	standard
6.95802	0.105901	standard
7.10531	0.180707	standard
7.11701	0.158882	standard
7.13396	0.19656	standard
7.13675	0.196183	standard
3.79397	0.999659	standard
3.86876	1.0	standard
6.94392	0.0932476	standard
6.94653	0.0942798	standard
6.95492	0.106667	standard
6.95753	0.105474	standard
7.1056	0.179926	standard
7.11661	0.159309	standard
7.13406	0.196141	standard
7.13666	0.196161	standard
3.79397	1.0	standard
3.86876	0.999822	standard
6.9447	0.0939486	standard
6.94703	0.095038	standard
6.95451	0.105781	standard
6.95684	0.104654	standard
7.1062	0.178456	standard
7.11602	0.16019	standard
7.13414	0.195766	standard
7.13647	0.195809	standard
3.79397	0.999951	standard
3.86876	1.0	standard
6.9451	0.0955994	standard
6.94723	0.0967286	standard
6.95431	0.104353	standard
6.95655	0.103496	standard
7.1064	0.176558	standard
7.11572	0.161942	standard
7.13424	0.195047	standard
7.13648	0.194938	standard
3.79397	0.999699	standard
3.86876	1.0	standard
6.94539	0.0956819	standard
6.94743	0.0969161	standard
6.95421	0.105026	standard
6.95625	0.104085	standard
7.1066	0.176118	standard
7.11542	0.162325	standard
7.13434	0.196776	standard
7.13638	0.196766	standard
3.79397	1.0	standard
3.86876	0.999679	standard
6.94666	0.0970133	standard
6.94824	0.0981502	standard
6.95339	0.102107	standard
6.95509	0.100884	standard
7.10759	0.173123	standard
7.11443	0.16426	standard
7.13452	0.196219	standard
7.1361	0.196225	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

2-Chloro-1,4-dimethoxybenzene

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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