N1-[3-(ethylamino)-4-methylphenyl]acetamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01785
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H16N2O/c1-4-12-11-7-10(13-9(3)14)6-5-8(11)2/h5-7,12H,4H2,1-3H3,(H,13,14)
	Note 1	18,19,20?21,22,23

Sample description:

Compound	Type	Concentration
N1-[3-(ethylamino)-4-methylphenyl]acetamide	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

	15	16	17	18	19	20	21	22	23	24	25	26	27	28
15	1.229	-14.0	-14.0	0	0	0	0	0	0	7.445	7.445	0	0	0
16	0	1.229	-14.0	0	0	0	0	0	0	7.445	7.445	0	0	0
17	0	0	1.229	0	0	0	0	0	0	7.445	7.445	0	0	0
18	0	0	0	2.129	-14.0	-14.0	0	0	0	0	0	0	0	0
19	0	0	0	0	2.129	-14.0	0	0	0	0	0	0	0	0
20	0	0	0	0	0	2.129	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	2.144	-14.0	-14.0	0	0	0	0	0
22	0	0	0	0	0	0	0	2.144	-14.0	0	0	0	0	0
23	0	0	0	0	0	0	0	0	2.144	0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	3.141	-14.0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	3.141	0	0	0
26	0	0	0	0	0	0	0	0	0	0	0	7.123	8.445	0
27	0	0	0	0	0	0	0	0	0	0	0	0	6.768	1.438
28	0	0	0	0	0	0	0	0	0	0	0	0	0	6.872

Spectra

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

PPM	Amplitude	Peak Type
1.21645	0.256938	standard
1.22886	0.50231	standard
1.24128	0.256997	standard
2.12873	0.99997	standard
2.1437	1.0	standard
3.12244	0.0880337	standard
3.13483	0.252711	standard
3.14725	0.25298	standard
3.15961	0.0880616	standard
6.76042	0.110775	standard
6.76207	0.111661	standard
6.77448	0.117757	standard
6.77613	0.117666	standard
6.87129	0.22398	standard
6.87294	0.223498	standard
7.11632	0.171619	standard
7.1304	0.162071	standard
1.03694	0.0978581	standard
1.22137	0.243845	standard
1.40383	0.147905	standard
2.13622	1.0	standard
2.87754	0.0536161	standard
3.0563	0.124388	standard
3.24228	0.105845	standard
3.42673	0.0299151	standard
6.64612	0.0380841	standard
6.85875	0.268287	standard
7.04912	0.131243	standard
7.25473	0.0438093	standard
1.10162	0.12549	standard
1.22506	0.288672	standard
1.34832	0.163312	standard
2.13621	1.0	standard
2.9617	0.058528	standard
3.08404	0.146174	standard
3.20761	0.130618	standard
3.33211	0.0404171	standard
6.69319	0.050203	standard
6.83686	0.152414	standard
6.86259	0.185515	standard
7.06732	0.136517	standard
7.20595	0.0645731	standard
1.13392	0.152043	standard
1.22668	0.334051	standard
1.31947	0.184221	standard
2.13381	0.999893	standard
2.13867	1.0	standard
3.00515	0.065559	standard
3.09767	0.170031	standard
3.19041	0.155814	standard
3.28354	0.049644	standard
6.71451	0.061765	standard
6.82024	0.125437	standard
6.86556	0.179347	standard
7.07853	0.147522	standard
7.18323	0.0829458	standard
1.14465	0.164028	standard
1.22713	0.354795	standard
1.30965	0.193785	standard
2.13161	1.0	standard
2.14081	0.9995	standard
3.01987	0.068849	standard
3.10216	0.180931	standard
3.1847	0.167503	standard
3.26744	0.0539649	standard
6.72117	0.067334	standard
6.81502	0.122831	standard
6.86639	0.183658	standard
7.0827	0.152248	standard
7.17594	0.0915541	standard
1.1532	0.174126	standard
1.22747	0.37281	standard
1.30178	0.202274	standard
2.13064	1.0	standard
2.14178	0.999073	standard
3.03171	0.071789	standard
3.1059	0.190106	standard
3.18015	0.177046	standard
3.25457	0.0575032	standard
6.72647	0.0719776	standard
6.81088	0.121603	standard
6.86694	0.187858	standard
7.08617	0.156259	standard
7.17014	0.0989768	standard
1.19135	0.228582	standard
1.22855	0.459049	standard
1.26572	0.240501	standard
2.12888	1.00007	standard
2.14355	0.998719	standard
3.08577	0.0841811	standard
3.12293	0.232096	standard
3.16011	0.227514	standard
3.19725	0.0777593	standard
6.74383	0.091183	standard
6.74866	0.0959881	standard
6.78608	0.114443	standard
6.79082	0.121608	standard
6.86957	0.212839	standard
6.87433	0.201013	standard
7.10338	0.170882	standard
7.14556	0.13565	standard
1.20394	0.245718	standard
1.22876	0.484494	standard
1.25353	0.248623	standard
2.12876	1.0001	standard
2.14367	0.998386	standard
3.10401	0.0846453	standard
3.12881	0.242027	standard
3.15362	0.244692	standard
3.17844	0.0846653	standard
6.75211	0.0997701	standard
6.75557	0.103093	standard
6.78034	0.117176	standard
6.78361	0.121403	standard
6.87041	0.219453	standard
6.87377	0.212317	standard
7.10972	0.173767	standard
7.13783	0.149254	standard
1.2102	0.252634	standard
1.22881	0.494738	standard
1.24742	0.252882	standard
2.12874	1.00002	standard
2.1437	0.999028	standard
3.11322	0.0864867	standard
3.13184	0.247564	standard
3.15039	0.249773	standard
3.16902	0.0865116	standard
6.75637	0.10576	standard
6.75884	0.107488	standard
6.77734	0.11672	standard
6.77999	0.118768	standard
6.87083	0.221444	standard
6.87338	0.21795	standard
7.113	0.173497	standard
7.13406	0.155243	standard
1.21394	0.255202	standard
1.22886	0.499754	standard
1.2437	0.254972	standard
2.12873	1.00001	standard
2.1437	0.999016	standard
3.11872	0.0873573	standard
3.13364	0.25139	standard
3.14851	0.251483	standard
3.16343	0.0873583	standard
6.7588	0.108945	standard
6.76082	0.109955	standard
6.77565	0.117244	standard
6.77767	0.118063	standard
6.87115	0.222842	standard
6.87316	0.221411	standard
7.11503	0.172049	standard
7.13188	0.159836	standard
1.21645	0.256449	standard
1.22886	0.50231	standard
1.24128	0.256873	standard
2.12873	1.0	standard
2.1437	0.998945	standard
3.12244	0.0879927	standard
3.13483	0.252713	standard
3.14725	0.252854	standard
3.15961	0.0880186	standard
6.76042	0.110615	standard
6.76207	0.111409	standard
6.77448	0.117572	standard
6.77613	0.117401	standard
6.87129	0.224293	standard
6.87293	0.223462	standard
7.11632	0.171539	standard
7.1304	0.162022	standard
1.21823	0.257372	standard
1.22886	0.503644	standard
1.23949	0.257625	standard
2.12873	0.999402	standard
2.14371	1.0	standard
3.12512	0.0882915	standard
3.1357	0.2539	standard
3.14631	0.253784	standard
3.15693	0.0882588	standard
6.76154	0.111825	standard
6.76302	0.112455	standard
6.77362	0.115622	standard
6.77511	0.115392	standard
6.87142	0.22258	standard
6.87291	0.222368	standard
7.11731	0.169771	standard
7.1294	0.164989	standard
1.21897	0.257282	standard
1.22886	0.503961	standard
1.2388	0.25766	standard
2.12873	1.0	standard
2.14371	0.998559	standard
3.12611	0.0882084	standard
3.13608	0.254014	standard
3.146	0.254085	standard
3.15589	0.0884054	standard
6.76199	0.111144	standard
6.76345	0.1117	standard
6.77333	0.117248	standard
6.7746	0.116713	standard
6.87153	0.225738	standard
6.8728	0.22588	standard
7.11771	0.169786	standard
7.12891	0.165317	standard
1.21957	0.257863	standard
1.22886	0.50437	standard
1.2382	0.257893	standard
2.12873	1.0	standard
2.14371	0.998277	standard
3.1271	0.0883776	standard
3.13638	0.254388	standard
3.14565	0.254085	standard
3.15495	0.0883576	standard
6.76236	0.11062	standard
6.76378	0.111385	standard
6.773	0.116418	standard
6.77423	0.115957	standard
6.8715	0.22513	standard
6.87273	0.224998	standard
7.118	0.169311	standard
7.12861	0.165362	standard
1.22061	0.257927	standard
1.22891	0.506075	standard
1.23716	0.258314	standard
2.12873	0.998709	standard
2.14371	1.0	standard
3.12859	0.0884054	standard
3.13688	0.254537	standard
3.14512	0.25439	standard
3.15341	0.0885733	standard
6.76317	0.114219	standard
6.76426	0.114765	standard
6.77247	0.116137	standard
6.77357	0.115538	standard
6.87157	0.225157	standard
6.87266	0.225014	standard
7.1186	0.168712	standard
7.12802	0.167008	standard
1.22106	0.258337	standard
1.22891	0.506308	standard
1.23672	0.25855	standard
2.12873	0.999757	standard
2.14371	1.0	standard
3.12928	0.0885248	standard
3.13709	0.254677	standard
3.14492	0.254326	standard
3.15277	0.0884795	standard
6.76346	0.114664	standard
6.76447	0.115377	standard
6.77227	0.116698	standard
6.77328	0.116155	standard
6.87166	0.226719	standard
6.87267	0.226734	standard
7.1188	0.168998	standard
7.12772	0.167094	standard
1.22145	0.25806	standard
1.22891	0.506129	standard
1.23634	0.258747	standard
2.12873	1.0	standard
2.14371	0.998085	standard
3.12983	0.0886163	standard
3.13727	0.254689	standard
3.14473	0.254481	standard
3.15218	0.0884096	standard
6.76362	0.112622	standard
6.7647	0.113232	standard
6.77203	0.113763	standard
6.77312	0.113213	standard
6.87166	0.228401	standard
6.87257	0.228364	standard
7.11909	0.168618	standard
7.12752	0.167515	standard
1.22316	0.259335	standard
1.22891	0.507653	standard
1.23464	0.258685	standard
2.12873	1.0	standard
2.14371	0.999755	standard
3.1324	0.0888373	standard
3.13815	0.255467	standard
3.14387	0.254711	standard
3.14955	0.0889536	standard
6.76478	0.115421	standard
6.76552	0.115813	standard
6.77118	0.112207	standard
6.7721	0.1115	standard
6.8718	0.226587	standard
6.87253	0.226537	standard
7.11999	0.168607	standard
7.12653	0.1685	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N1-[3-(ethylamino)-4-methylphenyl]acetamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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