3-(1H-imidazol-1-ylmethyl)aniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.14184
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2
	Note 1	17?18?19
	Note 2	HSQC might help

Sample description:

Compound	Type	Concentration
3-(1H-imidazol-1-ylmethyl)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	7.227	8.526	8.76	0	0	0.5	0	0	0
15	0	6.76	1.584	0	0	1.5	0	0	0
16	0	0	6.807	0	0	1.5	0	0	0
17	0	0	0	6.73	0.08	0	0	0	0.4
18	0	0	0	0	7.232	0	0	0	0.4
19	0	0	0	0	0	7.13	0	0	0
20	0	0	0	0	0	0	4.961	12.04	0
21	0	0	0	0	0	0	0	4.963	0
22	0	0	0	0	0	0	0	0	8.013

Spectra

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

PPM	Amplitude	Peak Type
4.96219	1.0	standard
6.72971	0.483884	standard
6.75233	0.163593	standard
6.7665	0.171996	standard
6.7996	0.160833	standard
6.81416	0.171237	standard
7.12977	0.313466	standard
7.21323	0.134043	standard
7.22779	0.293119	standard
7.2324	0.513611	standard
7.24197	0.128086	standard
8.01275	0.468061	standard
4.96219	1.0	standard
6.72884	0.607485	standard
6.8637	0.469341	standard
7.08581	0.427784	standard
7.1237	0.399835	standard
7.23199	0.603046	standard
7.48127	0.0573763	standard
8.01276	0.467222	standard
4.96219	1.0	standard
6.72889	0.628091	standard
6.83806	0.346651	standard
6.86602	0.293394	standard
7.11244	0.47739	standard
7.23356	0.617327	standard
7.39002	0.0736205	standard
8.01276	0.466524	standard
4.96219	1.0	standard
6.72903	0.636207	standard
6.80431	0.24036	standard
6.82279	0.253493	standard
6.85563	0.240625	standard
7.13189	0.503285	standard
7.23335	0.65114	standard
7.34643	0.083698	standard
8.01275	0.465872	standard
4.96219	1.0	standard
6.72965	0.6305	standard
6.7998	0.232334	standard
6.81502	0.224096	standard
6.83421	0.213086	standard
6.85074	0.226987	standard
7.13737	0.430966	standard
7.23322	0.66721	standard
7.33229	0.0876961	standard
8.01276	0.465633	standard
4.96219	1.0	standard
6.72964	0.61567	standard
6.77692	0.18773	standard
6.79605	0.229631	standard
6.80926	0.207014	standard
6.83315	0.195121	standard
6.84684	0.218227	standard
7.13142	0.361486	standard
7.14568	0.353704	standard
7.23302	0.680429	standard
7.32113	0.09079	standard
8.01275	0.465572	standard
4.96219	1.0	standard
6.72986	0.577625	standard
6.78057	0.300108	standard
6.82792	0.186293	standard
7.12981	0.316249	standard
7.18639	0.155223	standard
7.23173	0.675384	standard
7.27248	0.10888	standard
8.01276	0.466196	standard
4.96219	1.0	standard
6.72974	0.495526	standard
6.73994	0.149274	standard
6.74474	0.180839	standard
6.7732	0.186745	standard
6.79185	0.166116	standard
6.82112	0.178534	standard
7.12974	0.316385	standard
7.1996	0.14355	standard
7.23193	0.595489	standard
7.25703	0.116233	standard
8.01275	0.465456	standard
4.96219	1.0	standard
6.72969	0.486685	standard
6.74862	0.16758	standard
6.76985	0.177188	standard
6.79581	0.16091	standard
6.8177	0.174936	standard
7.12975	0.314491	standard
7.20635	0.137972	standard
7.23228	0.546477	standard
7.24946	0.121868	standard
8.01276	0.466308	standard
4.96219	1.0	standard
6.72969	0.483852	standard
6.75084	0.164955	standard
6.76784	0.173687	standard
6.79811	0.160082	standard
6.81553	0.172297	standard
7.12969	0.314899	standard
7.21046	0.135483	standard
7.22822	0.31998	standard
7.23239	0.524517	standard
7.2449	0.125524	standard
8.01276	0.466463	standard
4.96219	1.0	standard
6.72971	0.483885	standard
6.75233	0.163594	standard
6.7665	0.171998	standard
6.7996	0.160834	standard
6.81416	0.171238	standard
7.12977	0.313468	standard
7.21323	0.134044	standard
7.22779	0.293122	standard
7.2324	0.513612	standard
7.24197	0.128087	standard
8.01275	0.468062	standard
4.96219	1.0	standard
6.72974	0.481211	standard
6.75336	0.165183	standard
6.7655	0.169308	standard
6.80065	0.161558	standard
6.81312	0.170926	standard
7.12976	0.315988	standard
7.21522	0.128655	standard
7.22765	0.276542	standard
7.23239	0.505197	standard
7.23983	0.13387	standard
8.01275	0.469047	standard
4.96219	1.0	standard
6.72969	0.485127	standard
6.75376	0.166246	standard
6.76516	0.168336	standard
6.80103	0.162323	standard
6.81273	0.169466	standard
7.12975	0.315739	standard
7.21606	0.128513	standard
7.22761	0.271055	standard
7.23245	0.506816	standard
7.23898	0.137274	standard
8.01275	0.465145	standard
4.96214	1.00154	standard
6.72969	0.484344	standard
6.75415	0.165945	standard
6.76475	0.169109	standard
6.80144	0.164503	standard
6.81244	0.168401	standard
7.12969	0.319284	standard
7.2167	0.128937	standard
7.22756	0.265169	standard
7.23245	0.504765	standard
7.23824	0.14231	standard
8.01276	0.468693	standard
4.96214	1.00194	standard
6.72971	0.484563	standard
6.75474	0.165446	standard
6.76415	0.169896	standard
6.80203	0.165877	standard
6.81186	0.169267	standard
7.1297	0.315515	standard
7.21789	0.126835	standard
7.2275	0.262901	standard
7.23243	0.503399	standard
7.23699	0.149245	standard
8.01275	0.468505	standard
4.96214	1.00215	standard
6.72974	0.48657	standard
6.75505	0.169018	standard
6.76396	0.166964	standard
6.80234	0.164666	standard
6.81155	0.168	standard
7.12975	0.318187	standard
7.21839	0.124625	standard
7.2275	0.259173	standard
7.23241	0.505185	standard
7.23648	0.153051	standard
8.01275	0.465467	standard
4.96214	1.00238	standard
6.72974	0.485025	standard
6.75524	0.167796	standard
6.76376	0.167575	standard
6.80253	0.165342	standard
6.81135	0.168538	standard
7.12975	0.31883	standard
7.21883	0.126609	standard
7.22748	0.2591	standard
7.23241	0.503719	standard
7.23596	0.157674	standard
8.01276	0.470113	standard
4.96214	1.00393	standard
6.72969	0.487852	standard
6.75622	0.170099	standard
6.76276	0.167786	standard
6.80364	0.167451	standard
6.81032	0.167829	standard
7.12969	0.320403	standard
7.22076	0.124968	standard
7.22741	0.250016	standard
7.23248	0.518833	standard
8.01276	0.474396	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(1H-imidazol-1-ylmethyl)aniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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