3-(2-Methyl-1H-imidazol-1-yl)aniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02840
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11N3/c1-8-12-5-6-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3
	Note 1	18?19
	Note 2	20?21 (broad peaks)

Sample description:

Compound	Type	Concentration
3-(2-Methyl-1H-imidazol-1-yl)aniline	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	22
14	2.419	-14.0	-14.0	0	0	0	0	0	0
15	0	2.419	-14.0	0	0	0	0	0	0
16	0	0	2.419	0	0	0	0	0	0
17	0	0	0	7.371	8.291	8.291	0	0	0
18	0	0	0	0	6.962	1.5	0	0	1.5
19	0	0	0	0	0	6.854	0	0	1.505
20	0	0	0	0	0	0	7.321	0.08	0
21	0	0	0	0	0	0	0	7.183	0
22	0	0	0	0	0	0	0	0	6.852

Spectra

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

PPM	Amplitude	Peak Type
2.41905	1.0	standard
6.84972	0.250454	standard
6.85148	0.256843	standard
6.85902	0.106574	standard
6.86109	0.123458	standard
6.95554	0.109312	standard
6.96931	0.114278	standard
7.18331	0.33324	standard
7.32064	0.332722	standard
7.35742	0.0826256	standard
7.37142	0.153213	standard
7.38547	0.0759488	standard
2.41905	1.0	standard
6.73688	0.0879422	standard
6.86924	0.339617	standard
6.93215	0.218317	standard
7.00934	0.211684	standard
7.18642	0.434907	standard
7.32014	0.384153	standard
7.39855	0.116147	standard
7.6118	0.0336211	standard
2.41905	1.0	standard
6.7785	0.100324	standard
6.85483	0.299168	standard
6.87124	0.299253	standard
6.9091	0.21448	standard
7.00078	0.146023	standard
7.01916	0.151013	standard
7.18343	0.350808	standard
7.25639	0.170576	standard
7.32058	0.366146	standard
7.39057	0.152368	standard
7.52769	0.0468404	standard
2.41905	1.0	standard
6.79861	0.109015	standard
6.85171	0.254829	standard
6.86875	0.236622	standard
6.90115	0.236545	standard
7.00822	0.139818	standard
7.18338	0.340441	standard
7.28044	0.155815	standard
7.32068	0.35907	standard
7.38236	0.159737	standard
7.48637	0.053348	standard
2.41905	1.0	standard
6.80517	0.111681	standard
6.85168	0.250091	standard
6.89619	0.22465	standard
7.0038	0.136682	standard
7.18332	0.338406	standard
7.28953	0.157407	standard
7.32056	0.357154	standard
7.38008	0.159863	standard
7.42325	0.0257461	standard
7.4728	0.0556951	standard
2.41905	1.0	standard
6.8104	0.114099	standard
6.85168	0.24769	standard
6.89366	0.188206	standard
7.0002	0.134012	standard
7.18337	0.337349	standard
7.29749	0.164743	standard
7.32053	0.357783	standard
7.37844	0.159782	standard
7.41739	0.0256241	standard
7.46203	0.0577651	standard
2.41905	1.0	standard
6.83324	0.128668	standard
6.85159	0.242543	standard
6.87405	0.140942	standard
6.94091	0.103028	standard
6.98231	0.122538	standard
7.18336	0.33383	standard
7.32075	0.352837	standard
7.35173	0.0315734	standard
7.37306	0.157326	standard
7.41506	0.067233	standard
2.41905	1.0	standard
6.85158	0.243704	standard
6.86302	0.122829	standard
6.86764	0.134146	standard
6.94831	0.105267	standard
6.97595	0.118926	standard
7.18331	0.333034	standard
7.32064	0.335853	standard
7.34405	0.097507	standard
7.37205	0.155596	standard
7.40008	0.0712035	standard
2.41905	1.0	standard
6.84824	0.219112	standard
6.85161	0.246107	standard
6.86117	0.116195	standard
6.86436	0.129926	standard
6.95195	0.106898	standard
6.97266	0.116712	standard
7.18336	0.332853	standard
7.32064	0.333852	standard
7.35067	0.0895585	standard
7.35887	0.0214749	standard
7.3717	0.155176	standard
7.38395	0.0194254	standard
7.39275	0.0733153	standard
2.41905	1.0	standard
6.84902	0.235985	standard
6.85153	0.250206	standard
6.86	0.112079	standard
6.86232	0.126774	standard
6.95409	0.107251	standard
6.9707	0.115305	standard
7.18331	0.33325	standard
7.32064	0.333196	standard
7.35469	0.0853534	standard
7.37152	0.153733	standard
7.38244	0.0197381	standard
7.38834	0.0750148	standard
2.41905	1.0	standard
6.84972	0.250464	standard
6.85148	0.256857	standard
6.85902	0.106535	standard
6.86109	0.123432	standard
6.95554	0.109321	standard
6.96931	0.114226	standard
7.18331	0.333203	standard
7.32064	0.332685	standard
7.35742	0.0826206	standard
7.37142	0.153224	standard
7.38547	0.0759487	standard
2.41905	1.0	standard
6.85014	0.262598	standard
6.85139	0.26306	standard
6.86012	0.122238	standard
6.95653	0.109126	standard
6.96837	0.113377	standard
7.18331	0.333038	standard
7.32064	0.3321	standard
7.35935	0.0814655	standard
7.37141	0.151764	standard
7.38344	0.0766084	standard
2.41905	1.0	standard
6.85044	0.266675	standard
6.8513	0.26758	standard
6.85816	0.102265	standard
6.85974	0.120924	standard
6.95693	0.110742	standard
6.96803	0.111947	standard
7.18331	0.332917	standard
7.32059	0.333144	standard
7.36014	0.0803749	standard
7.37134	0.150818	standard
7.3826	0.0773088	standard
2.41905	1.0	standard
6.85129	0.275188	standard
6.85934	0.121141	standard
6.95732	0.110459	standard
6.96763	0.112202	standard
7.18331	0.332653	standard
7.32059	0.332844	standard
7.36084	0.0797714	standard
7.37132	0.150952	standard
7.3819	0.0774566	standard
2.41905	1.0	standard
6.85131	0.288011	standard
6.85875	0.1198	standard
6.95793	0.111728	standard
6.96708	0.112528	standard
7.18331	0.332594	standard
7.32059	0.332742	standard
7.36194	0.0777882	standard
7.37132	0.148843	standard
7.38071	0.07676	standard
2.41905	1.0	standard
6.85138	0.29623	standard
6.85856	0.119585	standard
6.95812	0.111052	standard
6.96684	0.111925	standard
7.18331	0.3326	standard
7.32064	0.333484	standard
7.36244	0.0772376	standard
7.37132	0.147595	standard
7.38021	0.0763777	standard
2.41905	1.0	standard
6.85143	0.298953	standard
6.85838	0.118143	standard
6.95831	0.111697	standard
6.96664	0.112132	standard
7.18331	0.33252	standard
7.32064	0.333473	standard
7.36288	0.0778543	standard
7.37132	0.146539	standard
7.37971	0.0759623	standard
2.41905	1.0	standard
6.85166	0.325862	standard
6.8574	0.116546	standard
6.95931	0.110438	standard
6.96564	0.111939	standard
7.18331	0.331838	standard
7.32064	0.333324	standard
7.36477	0.0722783	standard
7.37132	0.142774	standard
7.37777	0.0722716	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(2-Methyl-1H-imidazol-1-yl)aniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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