2-[2-(1H-pyrrol-1-yl)ethyl]pyridine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01858
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H12N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-5,7-9H,6,10H2
	Note 1	14,18?15,21
	Note 2	22,23?16,17

Sample description:

Compound	Type	Concentration
2-[2-(1H-pyrrol-1-yl)ethyl]pyridine	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
14	7.71	7.385	0	0	8.938	0	0	0	0	0	0	0
15	0	7.288	0	0	0	0	0	5.482	0	0	0	0
16	0	0	6.055	7.0	0	0	0	0	2.222	2.222	0	0
17	0	0	0	6.055	0	0	0	0	2.222	2.222	0	0
18	0	0	0	0	7.164	0	0	0.5	0	0	0	0
19	0	0	0	0	0	3.212	-14.0	0	0	0	6.9	6.9
20	0	0	0	0	0	0	3.212	0	0	0	6.9	6.9
21	0	0	0	0	0	0	0	8.414	0	0	0	0
22	0	0	0	0	0	0	0	0	6.644	1.5	0	0
23	0	0	0	0	0	0	0	0	0	6.644	0	0
24	0	0	0	0	0	0	0	0	0	0	4.31	-14.0
25	0	0	0	0	0	0	0	0	0	0	0	4.31

Spectra

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

PPM	Amplitude	Peak Type
3.20052	0.347231	standard
3.21197	0.664484	standard
3.22342	0.34676	standard
4.29901	0.347123	standard
4.31048	0.664933	standard
4.32195	0.347123	standard
6.05144	0.602555	standard
6.05487	1.00069	standard
6.0583	0.602556	standard
6.64031	0.602567	standard
6.64374	1.0007	standard
6.64717	0.602567	standard
7.15614	0.40315	standard
7.17106	0.414296	standard
7.27691	0.222163	standard
7.2862	0.269667	standard
7.28904	0.275701	standard
7.29831	0.231532	standard
7.69686	0.228106	standard
7.70945	0.286399	standard
7.71145	0.289403	standard
7.72402	0.215885	standard
8.40962	0.419993	standard
8.41872	0.420015	standard
3.03227	0.225296	standard
3.20262	0.563191	standard
3.36863	0.422303	standard
4.15379	0.422914	standard
4.31988	0.563866	standard
4.49021	0.225873	standard
6.00391	0.54294	standard
6.0527	0.99718	standard
6.10398	0.689886	standard
6.59464	0.692004	standard
6.64592	1.0	standard
6.69472	0.54664	standard
7.02759	0.250685	standard
7.11997	0.189192	standard
7.25064	0.742097	standard
7.41593	0.363348	standard
7.55592	0.4504	standard
7.73752	0.196327	standard
7.76762	0.2079	standard
7.94693	0.103877	standard
8.35469	0.453889	standard
8.48304	0.350367	standard
3.09245	0.268267	standard
3.20648	0.612943	standard
3.32008	0.400982	standard
4.20234	0.401482	standard
4.31598	0.61353	standard
4.42998	0.268792	standard
6.02054	0.560163	standard
6.05389	0.999012	standard
6.08812	0.65725	standard
6.61043	0.657995	standard
6.64473	1.00001	standard
6.67809	0.561548	standard
7.07959	0.307403	standard
7.17563	0.222704	standard
7.22685	0.56702	standard
7.25899	0.333672	standard
7.29092	0.338997	standard
7.382	0.319395	standard
7.59564	0.366808	standard
7.71938	0.253505	standard
7.73909	0.259187	standard
7.86223	0.13138	standard
8.3716	0.453219	standard
8.46044	0.384588	standard
3.12306	0.288995	standard
3.20875	0.634747	standard
3.29434	0.388701	standard
4.22803	0.388754	standard
4.31368	0.63553	standard
4.39937	0.289432	standard
6.02903	0.568498	standard
6.05434	0.999344	standard
6.08001	0.642809	standard
6.6186	0.643382	standard
6.64427	1.0	standard
6.66958	0.569249	standard
7.10255	0.333194	standard
7.21135	0.6049	standard
7.27193	0.268815	standard
7.2926	0.309721	standard
7.36112	0.295671	standard
7.62002	0.326316	standard
7.71353	0.269911	standard
7.7284	0.273499	standard
7.82169	0.148551	standard
8.38149	0.444159	standard
8.44891	0.394542	standard
3.13318	0.296169	standard
3.20945	0.641464	standard
3.28564	0.384587	standard
4.23684	0.384655	standard
4.31302	0.641545	standard
4.3893	0.296264	standard
6.03192	0.572086	standard
6.05444	0.999485	standard
6.07729	0.638042	standard
6.62133	0.638499	standard
6.64417	1.0	standard
6.66669	0.572668	standard
7.10984	0.341235	standard
7.20954	0.642771	standard
7.27421	0.263734	standard
7.2926	0.303701	standard
7.35375	0.287683	standard
7.62884	0.313631	standard
7.71218	0.27429	standard
7.72534	0.277322	standard
7.80846	0.15498	standard
8.38493	0.441108	standard
8.44498	0.396976	standard
3.14121	0.301551	standard
3.20993	0.645414	standard
3.27851	0.381544	standard
4.24391	0.381183	standard
4.31255	0.645491	standard
4.38117	0.301695	standard
6.03424	0.574781	standard
6.05453	0.999353	standard
6.07506	0.634371	standard
6.62355	0.635046	standard
6.64406	1.00001	standard
6.66438	0.574897	standard
7.11563	0.347831	standard
7.20506	0.531174	standard
7.27589	0.261206	standard
7.29258	0.299014	standard
7.34769	0.281068	standard
7.63608	0.303382	standard
7.71114	0.276479	standard
7.72312	0.279144	standard
7.79806	0.160358	standard
8.38772	0.43856	standard
8.44189	0.399149	standard
3.17709	0.325381	standard
3.21148	0.658825	standard
3.24587	0.365375	standard
4.27655	0.364998	standard
4.31095	0.65961	standard
4.34533	0.325021	standard
6.04456	0.594359	standard
6.05481	1.00001	standard
6.06497	0.611891	standard
6.63352	0.609307	standard
6.64381	0.999513	standard
6.65399	0.595809	standard
7.14048	0.377979	standard
7.18507	0.443277	standard
7.25467	0.210486	standard
7.28261	0.261233	standard
7.29112	0.287599	standard
7.31881	0.248344	standard
7.67123	0.259853	standard
7.70899	0.285167	standard
7.71498	0.286076	standard
7.75267	0.187935	standard
8.40067	0.419661	standard
8.42794	0.413976	standard
3.18885	0.332528	standard
3.2118	0.661506	standard
3.23474	0.359018	standard
4.28773	0.359025	standard
4.31068	0.661513	standard
4.33362	0.332536	standard
6.048	0.601045	standard
6.05488	1.00011	standard
6.06162	0.604934	standard
6.637	0.604978	standard
6.64374	1.00015	standard
6.65061	0.601092	standard
7.14841	0.386759	standard
7.17818	0.431775	standard
7.26592	0.214983	standard
7.28452	0.263899	standard
7.2902	0.282927	standard
7.30871	0.239555	standard
7.68382	0.246317	standard
7.70898	0.285554	standard
7.71305	0.286316	standard
7.7382	0.198358	standard
8.40512	0.416078	standard
8.42331	0.416076	standard
3.19469	0.3412	standard
3.21189	0.66302	standard
3.2291	0.351151	standard
4.29337	0.351155	standard
4.31058	0.663024	standard
4.32779	0.341204	standard
6.04975	0.602656	standard
6.05487	1.00029	standard
6.05999	0.602657	standard
6.63862	0.602683	standard
6.64374	1.00031	standard
6.64886	0.602682	standard
7.1523	0.392903	standard
7.17463	0.427545	standard
7.27146	0.217532	standard
7.28541	0.266137	standard
7.28967	0.280465	standard
7.30356	0.236175	standard
7.69031	0.240072	standard
7.70919	0.287465	standard
7.71219	0.288024	standard
7.73106	0.20402	standard
8.40734	0.419106	standard
8.42101	0.417203	standard
3.1982	0.346511	standard
3.21194	0.663643	standard
3.22569	0.346511	standard
4.29673	0.346671	standard
4.31053	0.663564	standard
4.32428	0.346503	standard
6.05075	0.601596	standard
6.05487	1.00044	standard
6.05893	0.605042	standard
6.63968	0.605058	standard
6.64374	1.00045	standard
6.64786	0.601613	standard
7.1546	0.399419	standard
7.17245	0.419022	standard
7.27473	0.221023	standard
7.28589	0.268634	standard
7.28931	0.277426	standard
7.30039	0.232327	standard
7.69418	0.232629	standard
7.70931	0.288745	standard
7.71167	0.289087	standard
7.7268	0.210983	standard
8.40873	0.417579	standard
8.41961	0.41758	standard
3.20052	0.347309	standard
3.21197	0.664632	standard
3.22342	0.346838	standard
4.29901	0.3472	standard
4.31048	0.665081	standard
4.32195	0.347201	standard
6.05144	0.602559	standard
6.05487	1.00069	standard
6.0583	0.602559	standard
6.64031	0.60257	standard
6.64374	1.0007	standard
6.64717	0.60257	standard
7.15614	0.403149	standard
7.17106	0.414306	standard
7.27691	0.222177	standard
7.2862	0.269848	standard
7.28904	0.276459	standard
7.29831	0.231556	standard
7.69686	0.228115	standard
7.70946	0.286667	standard
7.71145	0.290146	standard
7.72402	0.215898	standard
8.40962	0.420003	standard
8.41872	0.420015	standard
3.2021	0.346701	standard
3.21199	0.664625	standard
3.22178	0.347153	standard
4.30059	0.346702	standard
4.31048	0.664626	standard
4.32027	0.347155	standard
6.05195	0.60321	standard
6.05487	1.00094	standard
6.05779	0.603211	standard
6.64082	0.603219	standard
6.64374	1.00095	standard
6.64666	0.603218	standard
7.15723	0.407954	standard
7.17002	0.412645	standard
7.2785	0.2253	standard
7.28647	0.273683	standard
7.28885	0.275737	standard
7.29682	0.227962	standard
7.69874	0.224383	standard
7.70949	0.287767	standard
7.71123	0.287558	standard
7.72204	0.219168	standard
8.41026	0.41875	standard
8.41807	0.418752	standard
3.20279	0.345921	standard
3.21199	0.66286	standard
3.22114	0.346413	standard
4.30128	0.345922	standard
4.31048	0.662861	standard
4.31963	0.346414	standard
6.05219	0.60626	standard
6.05487	1.00107	standard
6.05755	0.60626	standard
6.64106	0.606268	standard
6.64374	1.00108	standard
6.64642	0.606267	standard
7.15768	0.410548	standard
7.16962	0.408048	standard
7.27909	0.224714	standard
7.28656	0.273656	standard
7.28876	0.275536	standard
7.29623	0.227196	standard
7.69944	0.22348	standard
7.70958	0.286908	standard
7.7112	0.287012	standard
7.72125	0.218796	standard
8.41051	0.421301	standard
8.41778	0.414418	standard
3.20339	0.347091	standard
3.21199	0.664894	standard
3.2206	0.347091	standard
4.30188	0.347092	standard
4.31048	0.664895	standard
4.31909	0.347092	standard
6.05232	0.603418	standard
6.05487	1.00122	standard
6.05743	0.603418	standard
6.64119	0.603425	standard
6.64374	1.00123	standard
6.6463	0.603424	standard
7.15807	0.409396	standard
7.16923	0.405749	standard
7.27969	0.225555	standard
7.28664	0.272656	standard
7.28878	0.274452	standard
7.29573	0.227893	standard
7.70013	0.224122	standard
7.70956	0.286176	standard
7.71113	0.286251	standard
7.72055	0.219605	standard
8.41071	0.419949	standard
8.41753	0.41995	standard
3.20433	0.345905	standard
3.21199	0.66215	standard
3.21961	0.345837	standard
4.30282	0.346194	standard
4.31043	0.662871	standard
4.3181	0.345545	standard
6.05265	0.607007	standard
6.05487	1.00064	standard
6.05709	0.607008	standard
6.64147	0.605622	standard
6.64369	1.0	standard
6.64598	0.600494	standard
7.15867	0.404037	standard
7.16863	0.412369	standard
7.28058	0.225927	standard
7.28673	0.273774	standard
7.28858	0.273664	standard
7.29484	0.225601	standard
7.70122	0.220934	standard
7.70966	0.289976	standard
7.71093	0.289976	standard
7.71936	0.220935	standard
8.4111	0.412517	standard
8.41718	0.420859	standard
3.20472	0.346025	standard
3.21199	0.662356	standard
3.21921	0.34593	standard
4.30321	0.346328	standard
4.31043	0.66316	standard
4.3177	0.345621	standard
6.05273	0.603077	standard
6.05487	0.997939	standard
6.05701	0.603078	standard
6.64161	0.609338	standard
6.64369	1.00001	standard
6.6459	0.596913	standard
7.15897	0.401286	standard
7.16834	0.410451	standard
7.28097	0.225958	standard
7.28683	0.273482	standard
7.28859	0.27348	standard
7.29444	0.225944	standard
7.70172	0.221093	standard
7.70962	0.284281	standard
7.71096	0.284282	standard
7.71887	0.221094	standard
8.41125	0.418876	standard
8.41701	0.414142	standard
3.20512	0.346885	standard
3.21199	0.663553	standard
3.21887	0.346885	standard
4.30356	0.346436	standard
4.31043	0.66445	standard
4.31731	0.346436	standard
6.05282	0.601574	standard
6.05487	0.997712	standard
6.05693	0.601574	standard
6.6417	0.608019	standard
6.64369	1.00001	standard
6.64581	0.595231	standard
7.15921	0.408878	standard
7.16814	0.408886	standard
7.28127	0.226389	standard
7.28682	0.273908	standard
7.2885	0.273786	standard
7.29415	0.226036	standard
7.70211	0.221421	standard
7.70975	0.292874	standard
7.71084	0.292874	standard
7.71847	0.221422	standard
8.41145	0.417523	standard
8.41689	0.417523	standard
3.2067	0.347726	standard
3.21199	0.664561	standard
3.21728	0.347726	standard
4.30514	0.346961	standard
4.31043	0.66609	standard
4.31572	0.346961	standard
6.05327	0.599808	standard
6.05487	0.996095	standard
6.05648	0.599808	standard
6.64215	0.607942	standard
6.64369	1.00002	standard
6.64536	0.5918	standard
7.16026	0.40803	standard
7.1671	0.408034	standard
7.28276	0.226706	standard
7.28711	0.278107	standard
7.28831	0.278107	standard
7.29266	0.2267	standard
7.704	0.222087	standard
7.70978	0.289306	standard
7.7107	0.289264	standard
7.71659	0.221881	standard
8.41204	0.427821	standard
8.41624	0.416531	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-[2-(1H-pyrrol-1-yl)ethyl]pyridine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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