(3-Pyrrolidin-1-ylphenyl)methylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03425
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H16N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
	Note 1	aromatic contaminants
	Note 2

Sample description:

Compound	Type	Concentration
(3-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	1.994	-14.0	7.431	7.431	0	0	0	9.902	4.951	0	0	0	0	0
15	0	1.994	7.431	7.431	0	0	0	4.951	9.902	0	0	0	0	0
16	0	0	1.994	-14.0	0	0	0	0	0	9.902	4.951	0	0	0
17	0	0	0	1.994	0	0	0	0	0	4.951	9.902	0	0	0
18	0	0	0	0	7.348	8.038	8.038	0	0	0	0	0	0	0
19	0	0	0	0	0	6.811	1.5	0	0	0	0	1.493	0	0
20	0	0	0	0	0	0	6.811	0	0	0	0	1.493	0	0
21	0	0	0	0	0	0	0	3.257	-14.0	0	0	0	0	0
22	0	0	0	0	0	0	0	0	3.257	0	0	0	0	0
23	0	0	0	0	0	0	0	0	0	3.257	-14.0	0	0	0
24	0	0	0	0	0	0	0	0	0	0	3.257	0	0	0
25	0	0	0	0	0	0	0	0	0	0	0	6.785	0	0
26	0	0	0	0	0	0	0	0	0	0	0	0	4.122	-14.0
27	0	0	0	0	0	0	0	0	0	0	0	0	0	4.122

Spectra

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

PPM	Amplitude	Peak Type
1.96475	0.0152816	standard
1.97186	0.038565	standard
1.98201	0.299975	standard
1.98882	0.339439	standard
1.99421	0.571495	standard
1.99943	0.338389	standard
2.00645	0.300265	standard
2.01644	0.0384001	standard
2.02373	0.0158453	standard
3.22566	0.0110726	standard
3.24542	0.309881	standard
3.25754	0.515152	standard
3.26971	0.308747	standard
3.2895	0.011012	standard
4.12178	1.0	standard
6.78499	0.329142	standard
6.80302	0.360041	standard
6.81639	0.360632	standard
6.81815	0.337909	standard
7.33523	0.132295	standard
7.34858	0.250358	standard
7.36194	0.12601	standard
1.65606	0.0303171	standard
1.79908	0.208157	standard
1.88302	0.305773	standard
1.97609	0.502973	standard
2.05409	0.375036	standard
2.15967	0.360844	standard
2.2972	0.0581211	standard
2.40858	0.0281521	standard
2.67371	0.0120401	standard
2.80543	0.0240361	standard
3.09386	0.364747	standard
3.25782	0.505372	standard
3.43744	0.218001	standard
4.12178	1.0	standard
6.75423	0.35544	standard
6.7895	0.395318	standard
6.88241	0.508396	standard
7.18449	0.223495	standard
7.34811	0.148563	standard
7.41139	0.077678	standard
7.49912	0.0382401	standard
7.58502	0.0517561	standard
1.69533	0.0122851	standard
1.76655	0.0320841	standard
1.86648	0.241336	standard
1.92502	0.316519	standard
1.98535	0.540056	standard
2.03783	0.36655	standard
2.10914	0.340717	standard
2.20525	0.0488121	standard
2.27716	0.0217481	standard
2.94697	0.0171681	standard
3.14378	0.348437	standard
3.25864	0.503021	standard
3.38225	0.241655	standard
4.12178	1.0	standard
6.75875	0.427355	standard
6.8622	0.459503	standard
7.22908	0.175371	standard
7.27982	0.0467351	standard
7.34904	0.157685	standard
7.43445	0.0386261	standard
7.50044	0.0654011	standard
1.76972	0.0129071	standard
1.82403	0.033181	standard
1.89928	0.258483	standard
1.94465	0.323354	standard
1.98901	0.554393	standard
2.02855	0.358161	standard
2.08197	0.330412	standard
2.15496	0.0459151	standard
2.20877	0.0198	standard
3.02235	0.0150241	standard
3.17052	0.339123	standard
3.25881	0.50627	standard
3.35141	0.260839	standard
4.12178	1.0	standard
6.76687	0.536316	standard
6.85046	0.437197	standard
7.25526	0.150548	standard
7.34946	0.172642	standard
7.4225	0.033509	standard
7.46001	0.0732001	standard
1.79531	0.0130631	standard
1.84292	0.0340391	standard
1.91015	0.26328	standard
1.95089	0.325639	standard
1.99009	0.558293	standard
2.02516	0.356054	standard
2.07266	0.327152	standard
2.13781	0.0447481	standard
2.18576	0.019254	standard
3.04774	0.0144481	standard
3.17973	0.336345	standard
3.25867	0.508077	standard
3.34091	0.266065	standard
4.12178	1.0	standard
6.77065	0.592794	standard
6.84638	0.42946	standard
7.26462	0.141213	standard
7.34943	0.179668	standard
7.4171	0.0339441	standard
7.44685	0.0756129	standard
1.81406	0.0137891	standard
1.85815	0.034548	standard
1.91876	0.267688	standard
1.95579	0.326533	standard
1.99084	0.559803	standard
2.02244	0.353357	standard
2.06513	0.322139	standard
2.12352	0.0439201	standard
2.16706	0.0186901	standard
3.06827	0.0142093	standard
3.18715	0.333012	standard
3.25854	0.508246	standard
3.33248	0.272948	standard
4.12178	1.0	standard
6.77402	0.645584	standard
6.84304	0.423502	standard
7.27244	0.133465	standard
7.34922	0.187245	standard
7.41283	0.0355213	standard
7.43638	0.0774581	standard
1.90501	0.0150552	standard
1.92664	0.0370594	standard
1.95705	0.290435	standard
1.97635	0.337846	standard
1.99344	0.568602	standard
2.00911	0.343227	standard
2.03038	0.306951	standard
2.06064	0.0394713	standard
2.08213	0.016754	standard
3.1623	0.0118921	standard
3.22161	0.31718	standard
3.25788	0.514885	standard
3.2946	0.296729	standard
3.35398	0.010726	standard
4.12178	1.0	standard
6.7882	0.805344	standard
6.82744	0.392935	standard
7.31078	0.135096	standard
7.34876	0.208714	standard
7.38895	0.0900443	standard
1.93474	0.0157001	standard
1.9494	0.03875	standard
1.96959	0.299012	standard
1.9827	0.338701	standard
1.99391	0.568379	standard
2.00444	0.340206	standard
2.01849	0.298662	standard
2.03838	0.038474	standard
2.05288	0.0160251	standard
3.19386	0.0112072	standard
3.23346	0.309001	standard
3.25768	0.514395	standard
3.28212	0.306216	standard
3.32154	0.01091	standard
4.12178	1.0	standard
6.78581	0.356954	standard
6.78923	0.379756	standard
6.79503	0.461036	standard
6.82199	0.3798	standard
7.32258	0.138903	standard
7.34902	0.23275	standard
7.37548	0.113329	standard
1.94969	0.015711	standard
1.96069	0.0387593	standard
1.9758	0.299552	standard
1.98594	0.339294	standard
1.99408	0.571012	standard
2.00211	0.339612	standard
2.01251	0.298438	standard
2.0275	0.0382416	standard
2.03831	0.0158674	standard
3.20976	0.011061	standard
3.23942	0.308387	standard
3.25761	0.514847	standard
3.27592	0.3081	standard
3.30543	0.0108195	standard
4.12178	1.0	standard
6.78497	0.331694	standard
6.79911	0.384519	standard
6.81917	0.370207	standard
6.82183	0.339188	standard
7.32883	0.137428	standard
7.34881	0.243637	standard
7.36878	0.11909	standard
1.95875	0.0158255	standard
1.9675	0.0387923	standard
1.97953	0.300261	standard
1.98747	0.340161	standard
1.99417	0.570444	standard
2.00053	0.340025	standard
2.00888	0.300244	standard
2.02094	0.0384776	standard
2.02961	0.0158456	standard
3.21928	0.011059	standard
3.24298	0.308895	standard
3.25756	0.515453	standard
3.2722	0.307281	standard
3.29583	0.0107783	standard
4.12178	1.0	standard
6.78495	0.329948	standard
6.80145	0.366	standard
6.81752	0.367144	standard
6.81962	0.340284	standard
7.3327	0.136387	standard
7.34865	0.248602	standard
7.36467	0.121403	standard
1.9646	0.0157396	standard
1.97182	0.037994	standard
1.98201	0.300266	standard
1.98881	0.339953	standard
1.99421	0.572512	standard
1.99943	0.339138	standard
2.00645	0.300023	standard
2.0166	0.0378603	standard
2.02374	0.0158316	standard
3.22572	0.0108561	standard
3.24542	0.309675	standard
3.25754	0.515785	standard
3.26971	0.308519	standard
3.28943	0.0108103	standard
4.12178	1.0	standard
6.78499	0.329144	standard
6.80302	0.360044	standard
6.81639	0.360634	standard
6.81815	0.337912	standard
7.33523	0.132296	standard
7.34858	0.250358	standard
7.36194	0.12601	standard
1.96906	0.0154514	standard
1.97508	0.0385392	standard
1.98378	0.300017	standard
1.98946	0.341223	standard
1.99422	0.571389	standard
1.99886	0.338155	standard
2.00476	0.299428	standard
2.01345	0.0380133	standard
2.0195	0.0158906	standard
3.23019	0.011067	standard
3.24713	0.308777	standard
3.25753	0.518564	standard
3.26797	0.30842	standard
3.28492	0.0110168	standard
4.12178	1.0	standard
6.78501	0.328636	standard
6.80414	0.354562	standard
6.80562	0.324994	standard
6.81561	0.358454	standard
6.81714	0.337267	standard
7.33711	0.131921	standard
7.34853	0.251355	standard
7.36001	0.126592	standard
1.97061	0.0157176	standard
1.97638	0.038457	standard
1.98448	0.300183	standard
1.98994	0.342696	standard
1.99425	0.573263	standard
1.99862	0.342033	standard
2.00407	0.298994	standard
2.0121	0.0382225	standard
2.01784	0.015875	standard
3.23205	0.0108178	standard
3.24781	0.309234	standard
3.25754	0.512856	standard
3.26727	0.308675	standard
3.28304	0.0107793	standard
4.12178	1.0	standard
6.78501	0.328555	standard
6.80458	0.355299	standard
6.80596	0.327795	standard
6.8153	0.355984	standard
6.81673	0.336535	standard
7.33785	0.131549	standard
7.34853	0.248842	standard
7.35922	0.129248	standard
1.97206	0.0157504	standard
1.97741	0.0378097	standard
1.98509	0.299745	standard
1.99016	0.341346	standard
1.99425	0.570708	standard
1.99825	0.341476	standard
2.00344	0.299514	standard
2.01105	0.0381158	standard
2.01638	0.015816	standard
3.23366	0.01084	standard
3.24845	0.309338	standard
3.25753	0.516027	standard
3.26669	0.307924	standard
3.28147	0.010784	standard
4.12178	1.0	standard
6.78499	0.328065	standard
6.80496	0.354094	standard
6.80632	0.328077	standard
6.81499	0.351871	standard
6.81637	0.333158	standard
7.3385	0.129301	standard
7.34851	0.252089	standard
7.35852	0.129294	standard
1.97452	0.0157101	standard
1.9794	0.0385638	standard
1.98612	0.299963	standard
1.99058	0.340491	standard
1.99426	0.571575	standard
1.9978	0.339391	standard
2.00243	0.299016	standard
2.00922	0.0382583	standard
2.01391	0.0157868	standard
3.23627	0.0110201	standard
3.24943	0.308298	standard
3.25753	0.517327	standard
3.26567	0.308723	standard
3.27878	0.0107992	standard
4.12178	1.0	standard
6.78501	0.329355	standard
6.80565	0.35447	standard
6.80681	0.333715	standard
6.81453	0.354577	standard
6.81569	0.337024	standard
7.33959	0.129289	standard
7.34851	0.251706	standard
7.35743	0.129285	standard
1.97561	0.0157931	standard
1.98025	0.0383931	standard
1.98656	0.299423	standard
1.99079	0.343017	standard
1.99426	0.570655	standard
1.99751	0.339218	standard
2.00201	0.299516	standard
2.00836	0.0382196	standard
2.01296	0.0157443	standard
3.23742	0.0108712	standard
3.24986	0.309939	standard
3.25754	0.517967	standard
3.26523	0.309883	standard
3.27769	0.0110033	standard
4.12178	1.0	standard
6.78501	0.33011	standard
6.80588	0.350356	standard
6.80704	0.330808	standard
6.81431	0.351264	standard
6.81547	0.333359	standard
7.34008	0.129339	standard
7.34848	0.252209	standard
7.35694	0.129292	standard
1.97659	0.0158595	standard
1.98084	0.037915	standard
1.98695	0.29981	standard
1.99108	0.339339	standard
1.99427	0.572432	standard
1.9976	0.341424	standard
2.00162	0.298599	standard
2.00763	0.038031	standard
2.01196	0.0158985	standard
3.23843	0.0108741	standard
3.25025	0.308976	standard
3.25753	0.519847	standard
3.26484	0.308315	standard
3.27666	0.0108374	standard
4.12178	1.0	standard
6.785	0.328113	standard
6.80613	0.351969	standard
6.80717	0.331932	standard
6.8141	0.3483	standard
6.81526	0.331134	standard
7.34048	0.129316	standard
7.34848	0.252038	standard
7.35654	0.129268	standard
1.98059	0.0156523	standard
1.98393	0.0386129	standard
1.98865	0.301254	standard
1.99182	0.336937	standard
1.99429	0.570545	standard
1.9968	0.343001	standard
1.99992	0.299999	standard
2.00459	0.0382801	standard
2.00797	0.0157233	standard
3.24281	0.0108039	standard
3.25191	0.309391	standard
3.2575	0.516335	standard
3.26313	0.31052	standard
3.27226	0.0110151	standard
4.12178	1.0	standard
6.78503	0.32816	standard
6.80719	0.350174	standard
6.80801	0.336522	standard
6.81339	0.349132	standard
6.8142	0.336463	standard
7.34226	0.129272	standard
7.34846	0.252716	standard
7.35466	0.129272	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(3-Pyrrolidin-1-ylphenyl)methylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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