(2-Pyrrolidin-1-ylphenyl)methylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01881
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H16N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2
	Note 1	14?15
	Note 2	20?21

Sample description:

Compound	Type	Concentration
(2-Pyrrolidin-1-ylphenyl)methylamine	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	23	24	25	26	27
14	7.135	8.631	0	0	0	0	7.818	0	0	0	0	0	0	0
15	0	7.416	0	0	0	0	0	7.818	0	0	0	0	0	0
16	0	0	1.957	-14.0	6.32	6.32	0	0	6.87	6.87	0	0	0	0
17	0	0	0	1.957	6.32	6.32	0	0	6.87	6.87	0	0	0	0
18	0	0	0	0	1.957	-14.0	0	0	0	0	6.87	6.87	0	0
19	0	0	0	0	0	1.957	0	0	0	0	6.87	6.87	0	0
20	0	0	0	0	0	0	7.337	0	0	0	0	0	0	0
21	0	0	0	0	0	0	0	7.313	0	0	0	0	0	0
22	0	0	0	0	0	0	0	0	3.134	-14.0	0	0	0	0
23	0	0	0	0	0	0	0	0	0	3.134	0	0	0	0
24	0	0	0	0	0	0	0	0	0	0	3.134	-14.0	0	0
25	0	0	0	0	0	0	0	0	0	0	0	3.134	0	0
26	0	0	0	0	0	0	0	0	0	0	0	0	4.299	-14.0
27	0	0	0	0	0	0	0	0	0	0	0	0	0	4.299

Spectra

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

PPM	Amplitude	Peak Type
1.93675	0.0417171	standard
1.94529	0.306696	standard
1.9518	0.354291	standard
1.95668	0.750932	standard
1.96148	0.352931	standard
1.96799	0.306206	standard
1.97674	0.0407579	standard
3.10652	0.0155991	standard
3.12304	0.319483	standard
3.13429	0.750871	standard
3.14572	0.319974	standard
3.16222	0.0154972	standard
4.29932	1.0	standard
7.12083	0.115624	standard
7.13445	0.220416	standard
7.14815	0.14442	standard
7.30651	0.224882	standard
7.31955	0.292499	standard
7.33095	0.277129	standard
7.34399	0.240312	standard
7.40257	0.15356	standard
7.4163	0.219202	standard
7.42983	0.109007	standard
1.77915	0.209457	standard
1.87377	0.312935	standard
1.94657	0.631942	standard
2.01938	0.367038	standard
2.11314	0.360675	standard
2.25499	0.058921	standard
2.73282	0.0292371	standard
2.98019	0.366996	standard
3.13395	0.716768	standard
3.30002	0.219671	standard
4.29932	1.0	standard
6.86999	0.0228601	standard
6.92741	0.0294931	standard
7.0751	0.0743361	standard
7.11795	0.0866561	standard
7.32654	0.846985	standard
7.55383	0.048162	standard
7.68748	0.0209431	standard
1.75762	0.0361081	standard
1.83904	0.242925	standard
1.90288	0.330446	standard
1.95161	0.6911	standard
2.00004	0.362935	standard
2.06416	0.34545	standard
2.15774	0.0507061	standard
2.86206	0.0225321	standard
3.02746	0.354515	standard
3.13469	0.723225	standard
3.24986	0.245866	standard
4.29932	1.0	standard
6.96902	0.032412	standard
6.99516	0.0342381	standard
7.10625	0.102113	standard
7.14007	0.0668511	standard
7.23026	0.300283	standard
7.29845	0.501471	standard
7.33991	0.687722	standard
7.39171	0.211994	standard
7.47363	0.10299	standard
7.58467	0.031333	standard
1.80781	0.0373831	standard
1.86903	0.260007	standard
1.91734	0.337691	standard
1.95375	0.714547	standard
1.99014	0.360813	standard
2.03849	0.337535	standard
2.1079	0.047453	standard
2.92872	0.0199411	standard
3.05283	0.348922	standard
3.13475	0.732437	standard
3.22144	0.266567	standard
4.29932	1.0	standard
7.01748	0.0434851	standard
7.0268	0.0440111	standard
7.11688	0.135586	standard
7.21173	0.209873	standard
7.25855	0.149108	standard
7.30263	0.439344	standard
7.34829	0.549377	standard
7.38805	0.212454	standard
7.44798	0.150754	standard
7.53845	0.042061	standard
1.82428	0.0379381	standard
1.87898	0.266252	standard
1.92199	0.340343	standard
1.95436	0.722918	standard
1.98657	0.360058	standard
2.02977	0.333689	standard
2.09129	0.0466454	standard
2.95103	0.0198093	standard
3.06149	0.346385	standard
3.13472	0.734452	standard
3.21171	0.273099	standard
4.29932	1.0	standard
7.03662	0.0500031	standard
7.11932	0.152794	standard
7.2045	0.196825	standard
7.26303	0.13916	standard
7.30468	0.424866	standard
7.33806	0.460281	standard
7.38343	0.224387	standard
7.44128	0.167336	standard
7.52362	0.0469067	standard
1.83757	0.0382381	standard
1.88692	0.270615	standard
1.92565	0.340779	standard
1.95481	0.729079	standard
1.98384	0.359762	standard
2.02269	0.33184	standard
2.07775	0.045611	standard
2.96914	0.018918	standard
3.0685	0.344616	standard
3.13468	0.737156	standard
3.20388	0.27876	standard
4.29932	1.0	standard
7.04564	0.0560781	standard
7.12139	0.168703	standard
7.19851	0.191704	standard
7.26759	0.134226	standard
7.30684	0.40314	standard
7.33624	0.432158	standard
7.35856	0.378102	standard
7.37839	0.244512	standard
7.43661	0.179992	standard
7.51192	0.051311	standard
1.89644	0.041375	standard
1.92222	0.294852	standard
1.94151	0.351217	standard
1.95624	0.742839	standard
1.97069	0.350845	standard
1.99024	0.312658	standard
2.01713	0.041693	standard
3.05176	0.015487	standard
3.10084	0.328933	standard
3.13442	0.742558	standard
3.16874	0.304489	standard
3.21861	0.015437	standard
4.29932	1.0	standard
7.09126	0.0897463	standard
7.13127	0.222455	standard
7.17146	0.171511	standard
7.29061	0.170123	standard
7.32032	0.385382	standard
7.32868	0.411061	standard
7.35853	0.229156	standard
7.38078	0.219783	standard
7.42135	0.217161	standard
7.46105	0.0782232	standard
1.9338	0.306737	standard
1.94671	0.355991	standard
1.95648	0.749895	standard
1.96611	0.352348	standard
1.97916	0.30632	standard
1.99683	0.0411451	standard
3.07896	0.0151491	standard
3.1119	0.320525	standard
3.13435	0.750463	standard
3.15719	0.31923	standard
3.19	0.0146651	standard
4.29932	1.0	standard
7.10622	0.102934	standard
7.13328	0.225923	standard
7.1604	0.160169	standard
7.29886	0.197676	standard
7.32494	0.601849	standard
7.35107	0.230063	standard
7.3909	0.181251	standard
7.41827	0.218942	standard
7.4451	0.0926913	standard
1.92679	0.041827	standard
1.93959	0.307096	standard
1.94927	0.355021	standard
1.95658	0.749904	standard
1.96385	0.353594	standard
1.97359	0.305959	standard
1.98665	0.0411645	standard
3.09284	0.0149092	standard
3.11745	0.3212	standard
3.13432	0.749195	standard
3.1514	0.319279	standard
3.17626	0.0155653	standard
4.29932	1.0	standard
7.11355	0.109561	standard
7.13394	0.223775	standard
7.15439	0.152454	standard
7.3028	0.211885	standard
7.32247	0.348837	standard
7.32785	0.329656	standard
7.34748	0.235365	standard
7.39652	0.167452	standard
7.41715	0.218218	standard
7.43737	0.10043	standard
1.93265	0.041607	standard
1.94303	0.306803	standard
1.95081	0.354565	standard
1.95664	0.750983	standard
1.96239	0.352618	standard
1.97025	0.30658	standard
3.10097	0.0154204	standard
3.12079	0.320634	standard
3.13431	0.749691	standard
3.14798	0.319439	standard
3.16783	0.0153844	standard
4.29932	1.0	standard
7.11796	0.11321	standard
7.13426	0.220457	standard
7.15068	0.1476	standard
7.30502	0.219655	standard
7.3207	0.306105	standard
7.32974	0.288303	standard
7.34538	0.238206	standard
7.40009	0.158959	standard
7.41662	0.21871	standard
7.43281	0.105469	standard
1.94529	0.306349	standard
1.9518	0.35424	standard
1.95668	0.751349	standard
1.96148	0.352768	standard
1.96799	0.306678	standard
1.9768	0.0410554	standard
3.10656	0.0152619	standard
3.12304	0.319917	standard
3.13429	0.749591	standard
3.14572	0.319741	standard
3.16223	0.0156115	standard
4.29932	1.0	standard
7.12083	0.115624	standard
7.13445	0.220417	standard
7.14815	0.144421	standard
7.30651	0.224881	standard
7.31955	0.2925	standard
7.33095	0.27713	standard
7.34399	0.240312	standard
7.40257	0.15356	standard
7.4163	0.219204	standard
7.42983	0.109007	standard
1.94695	0.306256	standard
1.9525	0.352934	standard
1.95668	0.752251	standard
1.96083	0.351277	standard
1.96641	0.306536	standard
3.11051	0.0151406	standard
3.12461	0.318944	standard
3.13429	0.750379	standard
3.14404	0.320335	standard
3.15819	0.0148881	standard
4.29932	1.0	standard
7.12287	0.117503	standard
7.13458	0.218777	standard
7.14631	0.14197	standard
7.3076	0.228692	standard
7.31875	0.285194	standard
7.33185	0.271887	standard
7.34305	0.242167	standard
7.40436	0.149815	standard
7.41611	0.217851	standard
7.42775	0.111615	standard
1.9476	0.306216	standard
1.95278	0.354343	standard
1.95668	0.750022	standard
1.96054	0.351086	standard
1.96574	0.30683	standard
3.1121	0.01523	standard
3.1253	0.320875	standard
3.13429	0.751972	standard
3.14341	0.320563	standard
3.15662	0.0151214	standard
4.29932	1.0	standard
7.12366	0.118226	standard
7.1346	0.2174	standard
7.14557	0.141224	standard
7.308	0.230217	standard
7.31841	0.28219	standard
7.33224	0.27016	standard
7.34265	0.242893	standard
7.40505	0.148299	standard
7.41608	0.216619	standard
7.42696	0.112679	standard
1.94815	0.305731	standard
1.95306	0.354513	standard
1.95668	0.750353	standard
1.9603	0.350921	standard
1.96519	0.306265	standard
1.97169	0.0412025	standard
3.11346	0.0152022	standard
3.12584	0.320181	standard
3.13429	0.749621	standard
3.14287	0.319162	standard
3.15526	0.0155543	standard
4.29932	1.0	standard
7.1244	0.118698	standard
7.13465	0.219317	standard
7.14488	0.140479	standard
7.30834	0.231912	standard
7.31811	0.279986	standard
7.33254	0.268804	standard
7.34226	0.24355	standard
7.40564	0.146992	standard
7.41602	0.21858	standard
7.42617	0.113672	standard
1.94333	0.0415265	standard
1.94913	0.3063	standard
1.95347	0.355093	standard
1.95668	0.750508	standard
1.95992	0.352921	standard
1.96424	0.305219	standard
1.9701	0.0411444	standard
3.11582	0.0152882	standard
3.12677	0.319811	standard
3.1343	0.74955	standard
3.14189	0.319394	standard
3.1529	0.0151134	standard
4.29932	1.0	standard
7.12554	0.119927	standard
7.13471	0.218643	standard
7.14378	0.139179	standard
7.30894	0.234251	standard
7.31761	0.276477	standard
7.33304	0.266653	standard
7.34171	0.244077	standard
7.40674	0.14488	standard
7.41596	0.218074	standard
7.42498	0.115285	standard
1.94952	0.306176	standard
1.95359	0.355731	standard
1.95668	0.750738	standard
1.95976	0.35315	standard
1.96385	0.304865	standard
1.96944	0.04104	standard
3.1168	0.0152894	standard
3.12717	0.318368	standard
3.1343	0.748276	standard
3.14149	0.320049	standard
3.15193	0.0153211	standard
4.29932	1.0	standard
7.12604	0.120398	standard
7.1347	0.215286	standard
7.14339	0.138564	standard
7.30919	0.234713	standard
7.31741	0.275037	standard
7.33324	0.265815	standard
7.34146	0.245001	standard
7.40723	0.144054	standard
7.41589	0.221765	standard
7.42448	0.115942	standard
1.94986	0.306274	standard
1.95378	0.354773	standard
1.95668	0.749759	standard
1.95959	0.352094	standard
1.96352	0.305936	standard
1.96869	0.0415011	standard
3.11768	0.0153483	standard
3.12751	0.319889	standard
3.1343	0.749807	standard
3.14115	0.319401	standard
3.15105	0.0154813	standard
4.29932	1.0	standard
7.12653	0.120828	standard
7.13476	0.219433	standard
7.14294	0.137795	standard
7.30943	0.236166	standard
7.31721	0.273789	standard
7.33343	0.265075	standard
7.34127	0.245394	standard
7.40763	0.143241	standard
7.4159	0.218983	standard
7.42399	0.116627	standard
1.95143	0.305741	standard
1.95445	0.350962	standard
1.95671	0.750227	standard
1.95892	0.352807	standard
1.96195	0.306064	standard
3.12147	0.0154876	standard
3.12908	0.319225	standard
3.1343	0.750722	standard
3.13958	0.319123	standard
3.14717	0.015167	standard
4.29932	1.0	standard
7.12847	0.123631	standard
7.13475	0.221029	standard
7.14111	0.134416	standard
7.31032	0.24003	standard
7.31637	0.269268	standard
7.33433	0.262099	standard
7.34037	0.247201	standard
7.40941	0.138292	standard
7.41579	0.220862	standard
7.422	0.120823	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(2-Pyrrolidin-1-ylphenyl)methylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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