2-Piperazin-1-ylaniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02941
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
	Note 1	None

Sample description:

Compound	Type	Concentration
2-Piperazin-1-ylaniline	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	7.089	7.532	8.26	0	0	0	0	0	0	0	0	0
15	0	6.9	0	8.26	0	0	0	0	0	0	0	0
16	0	0	6.936	0	0	0	0	0	0	0	0	0
17	0	0	0	7.192	0	0	0	0	0	0	0	0
18	0	0	0	0	3.128	-14.0	0	0	5.219	5.219	0	0
19	0	0	0	0	0	3.128	0	0	5.219	5.219	0	0
20	0	0	0	0	0	0	3.128	-14.0	0	0	5.219	5.219
21	0	0	0	0	0	0	0	3.128	0	0	5.219	5.219
22	0	0	0	0	0	0	0	0	3.435	-14.0	0	0
23	0	0	0	0	0	0	0	0	0	3.435	0	0
24	0	0	0	0	0	0	0	0	0	0	3.435	-14.0
25	0	0	0	0	0	0	0	0	0	0	0	3.435

Spectra

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

PPM	Amplitude	Peak Type
3.11927	0.56953	standard
3.12754	1.0	standard
3.1359	0.599464	standard
3.4268	0.600759	standard
3.43513	0.998844	standard
3.44344	0.569089	standard
6.88656	0.212134	standard
6.89967	0.40918	standard
6.91283	0.268041	standard
6.92935	0.423983	standard
6.94308	0.503182	standard
7.07684	0.273322	standard
7.08992	0.403588	standard
7.10311	0.202762	standard
7.1858	0.482459	standard
7.19953	0.440714	standard
3.13274	0.587371	standard
3.22236	0.718142	standard
3.34034	0.718223	standard
3.42986	0.586975	standard
6.63918	0.0306311	standard
6.67737	0.0294511	standard
6.82223	0.113199	standard
6.99243	1.0	standard
7.08656	0.40421	standard
7.11775	0.414719	standard
7.28696	0.0951273	standard
7.37306	0.0633931	standard
3.12466	0.762432	standard
3.19694	0.753486	standard
3.36576	0.7537	standard
3.43798	0.762378	standard
6.73916	0.0629131	standard
6.8537	0.235634	standard
6.91895	0.273209	standard
6.98088	1.0	standard
7.13603	0.449513	standard
7.23789	0.144208	standard
7.28688	0.161452	standard
3.12372	0.877061	standard
3.18247	0.751402	standard
3.38018	0.750877	standard
3.43892	0.87698	standard
6.7858	0.0943711	standard
6.87472	0.313654	standard
6.9052	0.241098	standard
6.9709	1.0	standard
7.02411	0.540522	standard
7.10418	0.24626	standard
7.14865	0.46842	standard
7.20276	0.149018	standard
7.25488	0.229408	standard
3.07477	0.440271	standard
3.12401	0.91832	standard
3.17723	0.747756	standard
3.38542	0.747641	standard
3.43867	0.917973	standard
3.4878	0.440883	standard
6.80003	0.10863	standard
6.87974	0.363049	standard
6.90368	0.268587	standard
6.96764	1.0	standard
7.02825	0.514299	standard
7.1004	0.246231	standard
7.15418	0.444258	standard
7.24584	0.254965	standard
3.07827	0.471844	standard
3.12441	0.975616	standard
3.17289	0.763093	standard
3.38982	0.76309	standard
3.43824	0.974925	standard
3.4844	0.471872	standard
6.81105	0.123935	standard
6.88302	0.415876	standard
6.90259	0.304266	standard
6.96498	1.0	standard
7.03204	0.506135	standard
7.09792	0.258091	standard
7.15959	0.476314	standard
7.23913	0.286308	standard
3.10218	0.520917	standard
3.12665	1.0	standard
3.15154	0.664191	standard
3.41111	0.663728	standard
3.436	0.999558	standard
3.46047	0.520891	standard
6.85781	0.174539	standard
6.89643	0.424673	standard
6.91368	0.400543	standard
6.93564	0.375394	standard
6.95419	0.610247	standard
7.0552	0.361719	standard
7.09375	0.367838	standard
7.13291	0.160584	standard
7.17367	0.527136	standard
7.21428	0.403679	standard
3.11071	0.538577	standard
3.1272	1.00002	standard
3.14386	0.632741	standard
3.41878	0.632477	standard
3.43547	0.999144	standard
3.45194	0.538845	standard
6.87248	0.191939	standard
6.89848	0.40587	standard
6.92258	0.565536	standard
6.94902	0.54993	standard
7.06534	0.315784	standard
7.09137	0.392901	standard
7.11763	0.174862	standard
7.1795	0.506285	standard
7.20686	0.420117	standard
3.115	0.549084	standard
3.12738	1.00006	standard
3.1399	0.616833	standard
3.4228	0.618425	standard
3.43526	0.999754	standard
3.44765	0.549039	standard
6.87957	0.201182	standard
6.89919	0.406221	standard
6.91904	0.330022	standard
6.92546	0.439007	standard
6.9461	0.522076	standard
7.07095	0.293582	standard
7.09056	0.398504	standard
7.11025	0.188635	standard
7.18257	0.49375	standard
7.20315	0.43054	standard
3.11758	0.555732	standard
3.1275	1.00001	standard
3.13752	0.609052	standard
3.42517	0.610598	standard
3.43517	1.00007	standard
3.44512	0.55473	standard
6.88378	0.20743	standard
6.89951	0.406087	standard
6.91532	0.279327	standard
6.92781	0.421298	standard
6.94432	0.510779	standard
7.07446	0.280598	standard
7.09014	0.401232	standard
7.10594	0.196249	standard
7.18451	0.485569	standard
7.20099	0.435227	standard
3.11927	0.569058	standard
3.12754	1.0	standard
3.1359	0.600322	standard
3.4268	0.601315	standard
3.43513	0.999556	standard
3.44344	0.568706	standard
6.88656	0.212193	standard
6.89967	0.409296	standard
6.91283	0.268117	standard
6.92935	0.424101	standard
6.94308	0.503324	standard
7.07684	0.273399	standard
7.08992	0.403702	standard
7.10311	0.202819	standard
7.1858	0.482594	standard
7.19953	0.440837	standard
3.12044	0.570761	standard
3.12756	1.00007	standard
3.13476	0.588526	standard
3.428	0.592306	standard
3.43511	0.9998	standard
3.44221	0.572306	standard
6.88854	0.214222	standard
6.89978	0.411582	standard
6.91109	0.260709	standard
6.93039	0.427617	standard
6.94214	0.495234	standard
7.07853	0.266386	standard
7.08981	0.408983	standard
7.10108	0.205968	standard
7.18674	0.477608	standard
7.19854	0.441614	standard
3.12096	0.573541	standard
3.12759	0.998661	standard
3.13428	0.588112	standard
3.42842	0.589451	standard
3.43508	1.00009	standard
3.44174	0.572308	standard
6.88928	0.215587	standard
6.89981	0.409652	standard
6.91035	0.258021	standard
6.93084	0.429628	standard
6.94184	0.492529	standard
7.07927	0.263789	standard
7.08974	0.407438	standard
7.10029	0.207573	standard
7.18714	0.476197	standard
7.19814	0.442614	standard
3.12139	0.574027	standard
3.12759	0.999597	standard
3.13385	0.588654	standard
3.42885	0.589736	standard
3.43506	1.00027	standard
3.44132	0.57257	standard
6.88998	0.216724	standard
6.89983	0.408882	standard
6.9097	0.256551	standard
6.93119	0.430592	standard
6.9415	0.489664	standard
7.07992	0.262225	standard
7.08974	0.401698	standard
7.0996	0.209166	standard
7.18743	0.47517	standard
7.19774	0.443682	standard
3.1221	0.579077	standard
3.12758	0.998478	standard
3.13319	0.581706	standard
3.42952	0.5834	standard
3.43506	1.00039	standard
3.44055	0.579202	standard
6.89117	0.218454	standard
6.89988	0.408484	standard
6.90866	0.252904	standard
6.93183	0.433711	standard
6.94095	0.486494	standard
7.08091	0.258743	standard
7.08967	0.395259	standard
7.09846	0.211879	standard
7.18803	0.473014	standard
7.19715	0.445052	standard
3.12238	0.578322	standard
3.12758	0.997654	standard
3.13291	0.580604	standard
3.42986	0.584894	standard
3.43506	1.00043	standard
3.44027	0.579112	standard
6.89166	0.219168	standard
6.89988	0.403108	standard
6.90822	0.252039	standard
6.93203	0.434502	standard
6.94075	0.484564	standard
7.08136	0.256723	standard
7.08962	0.401696	standard
7.09796	0.212824	standard
7.18823	0.47183	standard
7.19695	0.445347	standard
3.12267	0.579346	standard
3.12761	1.00012	standard
3.13261	0.583171	standard
3.43003	0.581821	standard
3.43506	0.998601	standard
3.44004	0.578225	standard
6.89206	0.219963	standard
6.89993	0.411065	standard
6.90782	0.251297	standard
6.93225	0.435213	standard
6.94055	0.483678	standard
7.0817	0.256212	standard
7.08962	0.396892	standard
7.09756	0.214002	standard
7.18842	0.471706	standard
7.19665	0.446528	standard
3.1238	0.580068	standard
3.12764	1.0	standard
3.13147	0.579726	standard
3.43117	0.579846	standard
3.43501	0.998365	standard
3.43885	0.579822	standard
6.89394	0.223078	standard
6.89998	0.400637	standard
6.90604	0.246927	standard
6.93327	0.43893	standard
6.93966	0.477612	standard
7.08349	0.251018	standard
7.08953	0.399906	standard
7.09558	0.218544	standard
7.18942	0.468508	standard
7.19576	0.449145	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Piperazin-1-ylaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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