N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.07490
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3
	Note 1	21,22,23,24?25,26,27,28 (coupling off)

Sample description:

Compound	Type	Concentration
N-methyl-(2-thiomorpholinopyrid-4-yl)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

	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31
16	2.738	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
17	0	2.738	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	2.738	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	6.791	5.869	0	0	0	0	0	0	0	0	1.087	0	0
20	0	0	0	0	8.148	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	3.913	-14.0	0	0	5.129	5.409	0	0	0	0	0
22	0	0	0	0	0	0	3.913	0	0	5.409	5.129	0	0	0	0	0
23	0	0	0	0	0	0	0	3.913	-14.0	0	0	5.129	5.409	0	0	0
24	0	0	0	0	0	0	0	0	3.913	0	0	5.409	5.129	0	0	0
25	0	0	0	0	0	0	0	0	0	2.7	-14.0	0	0	0	0	0
26	0	0	0	0	0	0	0	0	0	0	2.7	0	0	0	0	0
27	0	0	0	0	0	0	0	0	0	0	0	2.7	-14.0	0	0	0
28	0	0	0	0	0	0	0	0	0	0	0	0	2.7	0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	6.925	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.154	-14.0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.154

Spectra

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

PPM	Amplitude	Peak Type
2.69109	0.359349	standard
2.69987	0.682126	standard
2.7086	0.36167	standard
2.73823	1.0	standard
3.90414	0.358169	standard
3.91295	0.682365	standard
3.92165	0.358533	standard
4.15431	0.664919	standard
6.78584	0.133954	standard
6.79526	0.130967	standard
6.92525	0.251829	standard
8.1436	0.170792	standard
8.1533	0.17096	standard
2.56324	0.242463	standard
2.73653	1.0	standard
2.82127	0.411085	standard
3.78941	0.346351	standard
3.91987	0.524612	standard
4.05155	0.256573	standard
4.15415	0.574867	standard
6.72061	0.106673	standard
6.87623	0.188973	standard
6.91557	0.258588	standard
8.08006	0.156039	standard
8.22467	0.128221	standard
2.60963	0.280127	standard
2.6984	0.698295	standard
2.7379	1.0	standard
2.78174	0.454851	standard
3.82871	0.350345	standard
3.91614	0.575908	standard
4.00334	0.272938	standard
4.1543	0.589948	standard
6.74432	0.113425	standard
6.84307	0.140511	standard
6.92062	0.239282	standard
8.1016	0.160146	standard
8.19879	0.140136	standard
2.63261	0.2931	standard
2.69864	0.667111	standard
2.73837	1.00001	standard
3.84909	0.344625	standard
3.91477	0.589436	standard
3.98022	0.283866	standard
4.15431	0.590812	standard
6.756	0.114947	standard
6.82953	0.130434	standard
6.92221	0.233919	standard
8.11289	0.158473	standard
8.18597	0.143824	standard
2.64024	0.29322	standard
2.69879	0.646931	standard
2.73858	1.00002	standard
3.85596	0.337571	standard
3.91438	0.584792	standard
3.97261	0.283892	standard
4.15431	0.582749	standard
6.75979	0.114862	standard
6.82515	0.125414	standard
6.92267	0.229647	standard
8.11671	0.154567	standard
8.18172	0.143907	standard
2.6463	0.287961	standard
2.69894	0.621002	standard
2.73882	1.0	standard
3.86155	0.326471	standard
3.91409	0.571221	standard
3.96649	0.279565	standard
4.15431	0.566931	standard
6.76286	0.11183	standard
6.8216	0.120463	standard
6.92306	0.222411	standard
8.11978	0.14997	standard
8.1783	0.140642	standard
2.67334	0.337067	standard
2.69959	0.655454	standard
2.7268	0.484883	standard
2.73814	1.0	standard
3.88688	0.344292	standard
3.91318	0.641679	standard
3.9394	0.331825	standard
4.15431	0.628561	standard
6.77662	0.125955	standard
6.80569	0.126522	standard
6.92468	0.24484	standard
8.13399	0.161841	standard
8.1632	0.161064	standard
2.68224	0.355384	standard
2.69977	0.680058	standard
2.71734	0.380509	standard
2.73822	1.0	standard
3.89548	0.356191	standard
3.91302	0.671338	standard
3.93055	0.352217	standard
4.15431	0.657241	standard
6.78108	0.132669	standard
6.80028	0.132668	standard
6.92501	0.252418	standard
8.13874	0.168944	standard
8.15825	0.1689	standard
2.68669	0.359011	standard
2.69982	0.682215	standard
2.71296	0.366776	standard
2.73823	1.0	standard
3.89984	0.356994	standard
3.91292	0.678178	standard
3.9261	0.356917	standard
4.15431	0.662343	standard
6.78353	0.131513	standard
6.79767	0.131508	standard
6.92522	0.257409	standard
8.14112	0.170221	standard
8.15578	0.170221	standard
2.68931	0.359203	standard
2.69987	0.683936	standard
2.71038	0.363087	standard
2.73823	1.0	standard
3.90246	0.358188	standard
3.91295	0.679736	standard
3.92343	0.357915	standard
4.15431	0.664051	standard
6.78491	0.132852	standard
6.79626	0.132907	standard
6.92528	0.255875	standard
8.1426	0.17065	standard
8.15429	0.170703	standard
2.69109	0.35952	standard
2.69987	0.682189	standard
2.7086	0.36163	standard
2.73823	1.0	standard
3.90414	0.358095	standard
3.91295	0.682324	standard
3.92165	0.358495	standard
4.15431	0.664645	standard
6.78584	0.134039	standard
6.79526	0.130971	standard
6.92524	0.251909	standard
8.1436	0.170895	standard
8.1533	0.170963	standard
2.69238	0.360033	standard
2.69984	0.683054	standard
2.70736	0.361177	standard
2.73823	1.0	standard
3.90542	0.358791	standard
3.91289	0.681967	standard
3.92041	0.358873	standard
4.15431	0.665411	standard
6.78658	0.13207	standard
6.79473	0.135758	standard
6.92523	0.261756	standard
8.14429	0.171096	standard
8.15261	0.171096	standard
2.69287	0.359442	standard
2.69987	0.68505	standard
2.70687	0.360837	standard
2.73823	1.0	standard
3.90592	0.358686	standard
3.91289	0.681329	standard
3.91992	0.358934	standard
4.15431	0.66558	standard
6.78679	0.135745	standard
6.79435	0.131848	standard
6.92524	0.253697	standard
8.14459	0.171038	standard
8.15231	0.171184	standard
2.69332	0.359874	standard
2.69987	0.684564	standard
2.70647	0.360446	standard
2.73823	1.0	standard
3.90636	0.359525	standard
3.91289	0.68059	standard
3.91947	0.358521	standard
4.15431	0.665716	standard
6.78706	0.132124	standard
6.79411	0.132127	standard
6.92523	0.262935	standard
8.14478	0.171115	standard
8.15211	0.171115	standard
2.69401	0.359664	standard
2.69987	0.683053	standard
2.70568	0.360671	standard
2.73823	1.0	standard
3.90706	0.359448	standard
3.91287	0.682569	standard
3.91873	0.359034	standard
4.15431	0.665908	standard
6.78757	0.129555	standard
6.79378	0.134312	standard
6.92527	0.249003	standard
8.14518	0.170987	standard
8.15172	0.171136	standard
2.69435	0.359285	standard
2.69987	0.682659	standard
2.70538	0.360522	standard
2.73823	1.0	standard
3.90735	0.359488	standard
3.91287	0.681939	standard
3.91843	0.358974	standard
4.15431	0.665999	standard
6.78766	0.131114	standard
6.79366	0.136071	standard
6.92523	0.262489	standard
8.14538	0.171207	standard
8.15152	0.171234	standard
2.6946	0.359622	standard
2.69987	0.681949	standard
2.70514	0.359125	standard
2.73823	1.0	standard
3.90765	0.359296	standard
3.91289	0.685729	standard
3.91814	0.359316	standard
4.15431	0.666069	standard
6.78774	0.133116	standard
6.79343	0.133247	standard
6.92523	0.256535	standard
8.14548	0.170907	standard
8.15142	0.171082	standard
2.69584	0.358539	standard
2.69987	0.677037	standard
2.7039	0.360123	standard
2.73823	1.0	standard
3.90884	0.359277	standard
3.91289	0.683587	standard
3.91695	0.359193	standard
4.15431	0.666293	standard
6.78849	0.129662	standard
6.79283	0.136454	standard
6.92523	0.249219	standard
8.14617	0.171177	standard
8.15073	0.171117	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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