3-(1H-imidazol-1-yl)propylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.08392
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2
	Note 1	14?17
	Note 2	18 missing (D exchange?) or weak at 7.86
	Note 3	12,13?15,16

Sample description:

Compound	Type	Concentration
3-(1H-imidazol-1-yl)propylamine	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

	10	11	12	13	14	15	16	17	18
10	2.191	-14.0	8.444	8.444	0	7.326	7.326	0	0
11	0	2.191	8.444	8.444	0	7.326	7.326	0	0
12	0	0	2.971	-14.0	0	0	0	0	0
13	0	0	0	2.971	0	0	0	0	0
14	0	0	0	0	7.105	0	0	0.08	0.4
15	0	0	0	0	0	4.191	-14.0	0	0
16	0	0	0	0	0	0	4.191	0	0
17	0	0	0	0	0	0	0	7.248	0.4
18	0	0	0	0	0	0	0	0	7.864

Spectra

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

PPM	Amplitude	Peak Type
2.16486	0.130956	standard
2.17805	0.390886	standard
2.19114	0.613029	standard
2.20415	0.391119	standard
2.21738	0.135364	standard
2.95704	0.509729	standard
2.97112	0.993454	standard
2.9852	0.500921	standard
4.17917	0.511659	standard
4.19136	1.00086	standard
4.20355	0.511665	standard
7.10494	0.946409	standard
7.24774	0.942042	standard
7.86446	0.919354	standard
1.74056	0.0442681	standard
1.80434	0.0545392	standard
1.9306	0.14606	standard
1.98801	0.2358	standard
2.10785	0.201838	standard
2.17817	0.500916	standard
2.25475	0.146871	standard
2.3579	0.486163	standard
2.50463	0.17782	standard
2.54819	0.196633	standard
2.79329	0.593826	standard
2.97469	0.673189	standard
3.17266	0.203569	standard
3.22968	0.160892	standard
3.5038	0.0110341	standard
4.02661	0.528753	standard
4.19467	0.926525	standard
4.37624	0.393507	standard
7.10505	0.999763	standard
7.24752	1.0	standard
7.86447	0.941304	standard
1.90283	0.0592404	standard
1.93021	0.0654664	standard
2.05474	0.276829	standard
2.18568	0.514532	standard
2.30906	0.46555	standard
2.42009	0.150543	standard
2.44297	0.154206	standard
2.84226	0.562634	standard
2.97455	0.725081	standard
3.11	0.254089	standard
3.13227	0.232842	standard
4.07582	0.566557	standard
4.19419	0.995419	standard
4.31516	0.45013	standard
7.10494	1.0	standard
7.24768	0.999593	standard
7.86448	0.956948	standard
1.98139	0.0706371	standard
1.99362	0.074152	standard
2.08752	0.305211	standard
2.18704	0.523502	standard
2.28195	0.451674	standard
2.37137	0.142082	standard
2.3819	0.142475	standard
2.87318	0.552857	standard
2.9749	0.778141	standard
3.07813	0.298356	standard
4.10301	0.560801	standard
4.1932	1.0	standard
4.28408	0.468956	standard
7.10492	0.979565	standard
7.24773	0.979702	standard
7.86446	0.94185	standard
2.01462	0.0785404	standard
2.09889	0.317368	standard
2.18717	0.531825	standard
2.27264	0.446668	standard
2.35458	0.141394	standard
2.36018	0.141343	standard
2.88338	0.550917	standard
2.97486	0.805764	standard
3.06771	0.320176	standard
4.1124	0.554746	standard
4.19285	1.00002	standard
4.27371	0.474142	standard
7.10491	0.971112	standard
7.24773	0.97122	standard
7.86448	0.935786	standard
2.03135	0.083017	standard
2.1083	0.327009	standard
2.18735	0.540332	standard
2.26506	0.441765	standard
2.34134	0.142048	standard
2.8916	0.549467	standard
2.97461	0.830796	standard
3.0587	0.340506	standard
4.11999	0.550045	standard
4.19258	1.0	standard
4.26545	0.477626	standard
7.10491	0.966305	standard
7.24773	0.966392	standard
7.86446	0.931283	standard
2.11122	0.111705	standard
2.15111	0.369711	standard
2.18992	0.592605	standard
2.22973	0.411927	standard
2.26843	0.142049	standard
2.93	0.539968	standard
2.97212	0.948274	standard
3.01423	0.433971	standard
4.15512	0.515736	standard
4.19164	1.00005	standard
4.22818	0.506656	standard
7.10491	0.948873	standard
7.24774	0.948895	standard
7.86446	0.9163	standard
2.13815	0.122166	standard
2.16481	0.37719	standard
2.19069	0.606603	standard
2.21719	0.40638	standard
2.2431	0.139932	standard
2.94337	0.531798	standard
2.97151	0.974624	standard
2.99961	0.461697	standard
4.16708	0.511469	standard
4.19146	1.00017	standard
4.21584	0.511487	standard
7.10493	0.945513	standard
7.24774	0.947744	standard
7.86446	0.91587	standard
2.15152	0.126163	standard
2.17146	0.385378	standard
2.19095	0.61161	standard
2.2107	0.395461	standard
2.23032	0.139443	standard
2.9502	0.519998	standard
2.97129	0.984464	standard
2.99233	0.480849	standard
4.1731	0.511336	standard
4.19141	1.0	standard
4.2097	0.511741	standard
7.10491	0.945061	standard
7.24774	0.945066	standard
7.86447	0.910475	standard
2.15955	0.127793	standard
2.17551	0.387078	standard
2.19108	0.610949	standard
2.20677	0.395195	standard
2.22259	0.138435	standard
2.95432	0.520196	standard
2.97119	0.988682	standard
2.98807	0.486521	standard
4.17671	0.51099	standard
4.19136	1.0006	standard
4.20603	0.511467	standard
7.10491	0.943986	standard
7.24774	0.94399	standard
7.86448	0.916077	standard
2.16486	0.130956	standard
2.17805	0.39089	standard
2.19114	0.613031	standard
2.20415	0.391122	standard
2.21738	0.135364	standard
2.95704	0.509729	standard
2.97112	0.993454	standard
2.9852	0.500922	standard
4.17917	0.511659	standard
4.19136	1.00086	standard
4.20355	0.511665	standard
7.10494	0.94641	standard
7.24774	0.942043	standard
7.86446	0.919355	standard
2.16867	0.131767	standard
2.17999	0.392093	standard
2.19117	0.616126	standard
2.20234	0.392187	standard
2.21366	0.13553	standard
2.95902	0.508774	standard
2.97112	0.992998	standard
2.98311	0.50145	standard
4.1809	0.512425	standard
4.19136	1.00116	standard
4.20182	0.512429	standard
7.10496	0.942431	standard
7.24771	0.94729	standard
7.86446	0.921388	standard
2.17021	0.132476	standard
2.18076	0.391122	standard
2.1912	0.616027	standard
2.2016	0.388192	standard
2.21223	0.135894	standard
2.95982	0.507935	standard
2.97107	0.994281	standard
2.98232	0.500901	standard
4.1816	0.512126	standard
4.19136	1.00133	standard
4.20112	0.512129	standard
7.10491	0.949558	standard
7.24774	0.949559	standard
7.86446	0.912783	standard
2.17149	0.134166	standard
2.18147	0.389247	standard
2.1912	0.616816	standard
2.20098	0.39205	standard
2.21089	0.134749	standard
2.96051	0.504391	standard
2.97107	0.996624	standard
2.98163	0.504393	standard
4.18219	0.51247	standard
4.19135	1.00085	standard
4.20048	0.511786	standard
7.10491	0.94588	standard
7.24774	0.945882	standard
7.86448	0.917361	standard
2.17372	0.134383	standard
2.18252	0.390393	standard
2.19122	0.615279	standard
2.19991	0.39039	standard
2.20871	0.134382	standard
2.96165	0.505176	standard
2.97107	0.993537	standard
2.98039	0.505461	standard
4.18318	0.51129	standard
4.19131	1.0	standard
4.19944	0.511292	standard
7.10493	0.943161	standard
7.24774	0.933982	standard
7.86446	0.913488	standard
2.17461	0.134319	standard
2.18303	0.388351	standard
2.19121	0.615927	standard
2.1994	0.388406	standard
2.20782	0.134324	standard
2.96215	0.50526	standard
2.97107	0.993704	standard
2.97989	0.505562	standard
4.18363	0.510453	standard
4.19131	1.0	standard
4.19904	0.511336	standard
7.10496	0.946801	standard
7.24771	0.939186	standard
7.86447	0.907135	standard
2.17551	0.134395	standard
2.18346	0.386836	standard
2.19124	0.616918	standard
2.19906	0.386534	standard
2.20703	0.134271	standard
2.96264	0.505182	standard
2.97107	0.992778	standard
2.9795	0.505183	standard
4.184	0.510482	standard
4.19131	1.0	standard
4.19864	0.511275	standard
7.10496	0.943054	standard
7.24774	0.944976	standard
7.86448	0.915331	standard
2.17912	0.134618	standard
2.18521	0.39368	standard
2.19127	0.616895	standard
2.1973	0.388674	standard
2.20336	0.134225	standard
2.96453	0.504369	standard
2.97102	0.995948	standard
2.97751	0.50437	standard
4.18566	0.511309	standard
4.19131	1.0	standard
4.19696	0.51131	standard
7.10491	0.943596	standard
7.24774	0.943597	standard
7.86447	0.898761	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(1H-imidazol-1-yl)propylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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