1-(4-Phenylpiperazino)ethan-1-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05578
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
	Note 1	28,29,30,31?24,25,26,27

Sample description:

Compound	Type	Concentration
1-(4-Phenylpiperazino)ethan-1-one	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	2.17	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
17	0	2.17	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	2.17	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	7.081	8.195	8.195	0	0	0	0	0	0	0	0	0	0
20	0	0	0	0	7.403	1.5	8.141	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	7.403	0	8.141	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	7.154	1.5	0	0	0	0	0	0	0	0
23	0	0	0	0	0	0	0	7.154	0	0	0	0	0	0	0	0
24	0	0	0	0	0	0	0	0	3.74	-14.0	0	0	5.4	5.4	0	0
25	0	0	0	0	0	0	0	0	0	3.74	0	0	5.4	5.4	0	0
26	0	0	0	0	0	0	0	0	0	0	3.722	-14.0	0	0	5.4	5.4
27	0	0	0	0	0	0	0	0	0	0	0	3.722	0	0	5.4	5.4
28	0	0	0	0	0	0	0	0	0	0	0	0	3.179	-14.0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	3.179	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.237	-14.0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.237

Spectra

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

PPM	Amplitude	Peak Type
2.16989	1.0	standard
3.16966	0.178789	standard
3.17864	0.343916	standard
3.18762	0.180019	standard
3.22784	0.178568	standard
3.23684	0.343487	standard
3.24579	0.180246	standard
3.71326	0.182338	standard
3.72226	0.352027	standard
3.73123	0.356826	standard
3.7402	0.352149	standard
3.74916	0.181448	standard
7.06712	0.0810443	standard
7.08072	0.166461	standard
7.09439	0.092472	standard
7.14741	0.269751	standard
7.16084	0.298364	standard
7.38955	0.158029	standard
7.40307	0.280555	standard
7.41662	0.132715	standard
2.16989	1.0	standard
3.05954	0.138914	standard
3.17832	0.36739	standard
3.23267	0.333603	standard
3.29891	0.325109	standard
3.33925	0.306261	standard
3.61775	0.460944	standard
3.73726	0.46871	standard
3.86732	0.1596	standard
6.82099	0.0223731	standard
6.89548	0.0259681	standard
7.03697	0.118719	standard
7.1118	0.150298	standard
7.21605	0.624809	standard
7.27223	0.479069	standard
7.37167	0.124103	standard
7.41353	0.134302	standard
7.58185	0.0334161	standard
7.67201	0.0276741	standard
2.16989	1.0	standard
3.08722	0.128845	standard
3.17357	0.340809	standard
3.23635	0.365002	standard
3.31601	0.243875	standard
3.65096	0.384961	standard
3.73955	0.492666	standard
3.82777	0.201035	standard
6.92464	0.0347631	standard
7.07441	0.172781	standard
7.20257	0.451249	standard
7.30272	0.283253	standard
7.4085	0.143779	standard
7.54792	0.0422342	standard
7.57232	0.0434041	standard
2.16989	1.0	standard
3.10859	0.140156	standard
3.17334	0.409162	standard
3.23677	0.473138	standard
3.2987	0.224526	standard
3.67127	0.320883	standard
3.73749	0.469499	standard
3.80237	0.202694	standard
6.96724	0.045621	standard
7.0635	0.122995	standard
7.09631	0.207169	standard
7.16816	0.229042	standard
7.19397	0.392144	standard
7.32229	0.23895	standard
7.4049	0.151272	standard
7.42049	0.160332	standard
7.5141	0.0573833	standard
2.16989	1.0	standard
3.11646	0.144139	standard
3.17546	0.439912	standard
3.23434	0.507444	standard
3.29249	0.219174	standard
3.67169	0.289146	standard
3.68088	0.297327	standard
3.73881	0.443337	standard
3.79	0.196496	standard
6.98078	0.0496365	standard
7.06717	0.125374	standard
7.10271	0.212471	standard
7.15694	0.18928	standard
7.19051	0.377283	standard
7.32914	0.228174	standard
7.41707	0.180203	standard
7.5026	0.0642374	standard
2.16989	1.0	standard
3.12281	0.147811	standard
3.17729	0.441796	standard
3.2323	0.497767	standard
3.28733	0.215121	standard
3.67414	0.269724	standard
3.68757	0.282611	standard
3.72749	0.417206	standard
3.74028	0.424226	standard
3.78025	0.195267	standard
3.79318	0.187519	standard
6.99149	0.053011	standard
7.06994	0.127841	standard
7.10832	0.216159	standard
7.14968	0.173458	standard
7.18765	0.366312	standard
7.33494	0.220409	standard
7.41438	0.198239	standard
7.49258	0.0707314	standard
2.16989	1.0	standard
3.15118	0.163811	standard
3.17809	0.343831	standard
3.20663	0.304248	standard
3.23616	0.342149	standard
3.26306	0.197282	standard
3.69616	0.212795	standard
3.72269	0.403822	standard
3.7409	0.398685	standard
3.76753	0.177223	standard
7.03789	0.0678329	standard
7.07842	0.149737	standard
7.11974	0.153131	standard
7.13247	0.250947	standard
7.17277	0.324649	standard
7.36537	0.184128	standard
7.40561	0.263503	standard
7.44607	0.104299	standard
2.16989	1.0	standard
3.16052	0.170238	standard
3.17845	0.343577	standard
3.19639	0.194393	standard
3.21867	0.173061	standard
3.23662	0.342927	standard
3.25455	0.190598	standard
3.70457	0.19878	standard
3.72247	0.528163	standard
3.74041	0.507303	standard
3.75828	0.177657	standard
7.0527	0.0737455	standard
7.07986	0.159984	standard
7.10704	0.104967	standard
7.14013	0.255008	standard
7.16699	0.312266	standard
7.37708	0.171376	standard
7.40404	0.274606	standard
7.43107	0.117783	standard
2.16989	1.0	standard
3.16511	0.17496	standard
3.17857	0.343736	standard
3.19203	0.184769	standard
3.22329	0.175524	standard
3.23674	0.34337	standard
3.2502	0.186196	standard
3.70891	0.191196	standard
3.72252	0.391592	standard
3.74013	0.389136	standard
3.75375	0.179318	standard
7.05996	0.077141	standard
7.08039	0.163279	standard
7.10081	0.0985365	standard
7.14381	0.261495	standard
7.16397	0.306235	standard
7.38324	0.165482	standard
7.40347	0.278982	standard
7.42376	0.124536	standard
2.16989	1.0	standard
3.16783	0.178764	standard
3.17862	0.34451	standard
3.1894	0.181049	standard
3.22601	0.176085	standard
3.23679	0.343138	standard
3.24757	0.182696	standard
3.71153	0.186295	standard
3.7223	0.36034	standard
3.72956	0.244505	standard
3.73289	0.240722	standard
3.74019	0.360467	standard
3.75099	0.18223	standard
7.06425	0.0794134	standard
7.0806	0.165551	standard
7.09697	0.0955288	standard
7.14595	0.267004	standard
7.16209	0.300856	standard
7.38698	0.161168	standard
7.4032	0.280465	standard
7.41945	0.129754	standard
2.16989	1.0	standard
3.16966	0.178855	standard
3.17864	0.344002	standard
3.18762	0.180121	standard
3.22784	0.178522	standard
3.23684	0.343465	standard
3.24579	0.180331	standard
3.71326	0.182384	standard
3.72226	0.351981	standard
3.73123	0.356907	standard
3.7402	0.352085	standard
3.74916	0.181554	standard
7.06712	0.0810463	standard
7.08072	0.166566	standard
7.09439	0.092474	standard
7.14741	0.269801	standard
7.16084	0.298421	standard
7.38955	0.158141	standard
7.40307	0.280612	standard
7.41662	0.132717	standard
2.16989	1.0	standard
3.17095	0.179267	standard
3.17867	0.344333	standard
3.18638	0.179499	standard
3.22917	0.178898	standard
3.23686	0.343709	standard
3.24456	0.179394	standard
3.71454	0.181529	standard
3.72221	0.349764	standard
3.73012	0.229313	standard
3.73225	0.229785	standard
3.74016	0.349611	standard
3.74788	0.181326	standard
7.06911	0.0824443	standard
7.08081	0.167454	standard
7.0925	0.0906821	standard
7.14841	0.274804	standard
7.1599	0.294365	standard
7.39142	0.154516	standard
7.40299	0.280976	standard
7.41461	0.136342	standard
2.16989	1.0	standard
3.17144	0.179198	standard
3.17867	0.344225	standard
3.18589	0.179386	standard
3.22967	0.178778	standard
3.23689	0.344128	standard
3.24401	0.180113	standard
3.71509	0.181969	standard
3.72221	0.348464	standard
3.7295	0.205374	standard
3.73292	0.206268	standard
3.74016	0.348758	standard
3.74738	0.180951	standard
7.0699	0.0837912	standard
7.08083	0.167266	standard
7.09174	0.0896542	standard
7.1488	0.275204	standard
7.15956	0.29362	standard
7.39211	0.153442	standard
7.40294	0.28208	standard
7.41382	0.137469	standard
2.16989	1.0	standard
3.17194	0.179167	standard
3.17867	0.343904	standard
3.18539	0.179319	standard
3.23016	0.179315	standard
3.23689	0.343838	standard
3.24362	0.179162	standard
3.71548	0.180842	standard
3.72221	0.347914	standard
3.72896	0.195933	standard
3.7334	0.195936	standard
3.74016	0.34796	standard
3.74689	0.180713	standard
7.07059	0.0839132	standard
7.08087	0.167958	standard
7.09112	0.0888861	standard
7.14918	0.275781	standard
7.15922	0.292188	standard
7.3928	0.152252	standard
7.40293	0.282061	standard
7.41309	0.138238	standard
2.16989	1.0	standard
3.17268	0.179479	standard
3.17867	0.343872	standard
3.18465	0.179591	standard
3.2309	0.1796	standard
3.23689	0.343984	standard
3.24283	0.179325	standard
3.71622	0.180771	standard
3.72221	0.346525	standard
3.7282	0.188309	standard
3.73416	0.188369	standard
3.74016	0.346778	standard
3.74615	0.180868	standard
7.07178	0.0848292	standard
7.0809	0.168261	standard
7.09003	0.0883711	standard
7.14977	0.278542	standard
7.15871	0.289191	standard
7.39385	0.150894	standard
7.40289	0.281373	standard
7.41191	0.140616	standard
2.16989	1.0	standard
3.17303	0.179097	standard
3.17867	0.343799	standard
3.18436	0.179373	standard
3.2312	0.179363	standard
3.23689	0.343945	standard
3.24253	0.1791	standard
3.71657	0.180359	standard
3.72221	0.346245	standard
3.72785	0.186036	standard
3.73446	0.186246	standard
3.74016	0.346433	standard
3.7458	0.180369	standard
7.07228	0.0853012	standard
7.0809	0.168469	standard
7.08953	0.0872872	standard
7.14998	0.279225	standard
7.15844	0.289829	standard
7.39431	0.149873	standard
7.40286	0.281556	standard
7.41142	0.141097	standard
2.16989	1.0	standard
3.17332	0.179079	standard
3.17867	0.343733	standard
3.18406	0.179372	standard
3.2315	0.179357	standard
3.23689	0.34363	standard
3.24228	0.179281	standard
3.71682	0.180443	standard
3.72221	0.345842	standard
3.7276	0.184924	standard
3.73476	0.184922	standard
3.74016	0.345875	standard
3.74555	0.180446	standard
7.07278	0.0853753	standard
7.08092	0.168179	standard
7.08913	0.0871381	standard
7.15019	0.280645	standard
7.15825	0.288361	standard
7.39474	0.148542	standard
7.40286	0.282019	standard
7.41099	0.141872	standard
2.16989	1.0	standard
3.17456	0.179168	standard
3.17872	0.344267	standard
3.18287	0.179203	standard
3.23278	0.179483	standard
3.23689	0.343001	standard
3.24104	0.178478	standard
3.71805	0.179228	standard
3.72221	0.344198	standard
3.72631	0.181729	standard
3.736	0.181013	standard
3.74011	0.345638	standard
3.74427	0.179938	standard
7.07466	0.0861492	standard
7.08097	0.168326	standard
7.08725	0.0861932	standard
7.15116	0.28344	standard
7.15735	0.28581	standard
7.39654	0.145531	standard
7.40281	0.283008	standard
7.40905	0.143678	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-(4-Phenylpiperazino)ethan-1-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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