N1-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03045
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H13NO2/c1-8(14)13-10-5-6-11-9(7-10)3-2-4-12(11)15/h5-7H,2-4H2,1H3,(H,13,14)
	Note 1	21,22?23,24

Sample description:

Compound	Type	Concentration
N1-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)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

	16	17	18	19	20	21	22	23	24	25	26	27
16	2.19	-14.0	-14.0	0	0	0	0	0	0	0	0	0
17	0	2.19	-14.0	0	0	0	0	0	0	0	0	0
18	0	0	2.19	0	0	0	0	0	0	0	0	0
19	0	0	0	2.105	-14.0	6.735	6.735	6.735	6.735	0	0	0
20	0	0	0	0	2.105	6.735	6.735	6.735	6.735	0	0	0
21	0	0	0	0	0	2.678	-14.0	0	0	0	0	0
22	0	0	0	0	0	0	2.678	0	0	0	0	0
23	0	0	0	0	0	0	0	2.971	-14.0	0	0	0
24	0	0	0	0	0	0	0	0	2.971	0	0	0
25	0	0	0	0	0	0	0	0	0	7.417	8.448	1.268
26	0	0	0	0	0	0	0	0	0	0	7.933	0
27	0	0	0	0	0	0	0	0	0	0	0	7.51

Spectra

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

PPM	Amplitude	Peak Type
2.08234	0.0459649	standard
2.09351	0.172834	standard
2.10473	0.256512	standard
2.11594	0.173069	standard
2.12712	0.0488851	standard
2.19003	1.0	standard
2.66716	0.175882	standard
2.67842	0.338974	standard
2.68962	0.17245	standard
2.95997	0.174482	standard
2.97117	0.339809	standard
2.98241	0.173996	standard
7.40948	0.116086	standard
7.41068	0.118018	standard
7.42369	0.125433	standard
7.42457	0.126574	standard
7.50962	0.237263	standard
7.51083	0.233962	standard
7.92627	0.173418	standard
7.94035	0.164459	standard
1.71001	0.0144741	standard
1.77796	0.0196571	standard
1.9306	0.0689491	standard
2.10061	0.183546	standard
2.19067	1.0	standard
2.34863	0.09464	standard
2.39252	0.0967361	standard
2.54477	0.214036	standard
2.68277	0.231876	standard
2.83556	0.24232	standard
2.97654	0.253081	standard
3.13696	0.083842	standard
7.30095	0.0809821	standard
7.50591	0.473371	standard
7.85044	0.18876	standard
8.0567	0.088246	standard
1.85324	0.0172841	standard
1.88349	0.0204431	standard
1.98322	0.082355	standard
2.09027	0.182017	standard
2.1903	1.0	standard
2.28763	0.074245	standard
2.31426	0.0677141	standard
2.57879	0.17959	standard
2.68232	0.221402	standard
2.79035	0.0885001	standard
2.80533	0.0871581	standard
2.8704	0.177817	standard
2.97571	0.251206	standard
3.08657	0.099432	standard
7.34403	0.085742	standard
7.49973	0.311773	standard
7.87339	0.177886	standard
8.01182	0.106169	standard
1.92252	0.021137	standard
1.93705	0.0231491	standard
2.01397	0.099247	standard
2.09574	0.20001	standard
2.18954	1.0	standard
2.248	0.0837162	standard
2.60127	0.177891	standard
2.68218	0.245861	standard
2.76496	0.0977994	standard
2.89272	0.175091	standard
2.97449	0.274623	standard
3.05797	0.116857	standard
7.36403	0.0933226	standard
7.47083	0.172411	standard
7.50473	0.249666	standard
7.88621	0.179553	standard
7.99086	0.120379	standard
1.955	0.0255043	standard
2.02438	0.110655	standard
2.09747	0.215614	standard
2.18973	1.0	standard
2.60913	0.185732	standard
2.68187	0.267914	standard
2.75595	0.108943	standard
2.90068	0.182773	standard
2.97395	0.295235	standard
3.04822	0.128451	standard
7.37041	0.100227	standard
7.46488	0.164333	standard
7.50556	0.252276	standard
7.89082	0.186488	standard
7.98402	0.130703	standard
1.96929	0.0273933	standard
2.03265	0.119254	standard
2.09879	0.225256	standard
2.18992	1.0	standard
2.61547	0.18883	standard
2.68152	0.283711	standard
2.74825	0.117115	standard
2.90724	0.185519	standard
2.9735	0.308476	standard
3.04038	0.135631	standard
7.37543	0.104421	standard
7.46026	0.158313	standard
7.50613	0.252544	standard
7.89459	0.188903	standard
7.97862	0.137101	standard
2.03625	0.0370932	standard
2.06974	0.150209	standard
2.1033	0.248473	standard
2.13683	0.189051	standard
2.19002	1.0	standard
2.64571	0.188092	standard
2.67927	0.325215	standard
2.71279	0.149878	standard
2.93822	0.18467	standard
2.97177	0.332654	standard
3.00532	0.158941	standard
7.39698	0.114857	standard
7.43934	0.135193	standard
7.50844	0.244602	standard
7.91299	0.181389	standard
7.95512	0.154849	standard
2.05943	0.0408087	standard
2.0818	0.162027	standard
2.10418	0.253521	standard
2.12659	0.181143	standard
2.149	0.0573666	standard
2.19003	1.0	standard
2.65632	0.185181	standard
2.67873	0.334565	standard
2.70112	0.15932	standard
2.949	0.180067	standard
2.9714	0.337631	standard
2.9938	0.167066	standard
7.40393	0.116673	standard
7.43209	0.129864	standard
7.50903	0.241501	standard
7.91953	0.177736	standard
7.94764	0.15985	standard
2.07086	0.0433661	standard
2.08769	0.167355	standard
2.1045	0.255159	standard
2.1213	0.177533	standard
2.13812	0.0526533	standard
2.19003	1.0	standard
2.66172	0.182863	standard
2.67854	0.337113	standard
2.69531	0.16368	standard
2.95445	0.176274	standard
2.97127	0.338548	standard
2.98811	0.172408	standard
7.40727	0.118287	standard
7.42837	0.127916	standard
7.50937	0.241317	standard
7.9229	0.175621	standard
7.94392	0.162205	standard
2.07774	0.0443227	standard
2.0912	0.171079	standard
2.10467	0.256053	standard
2.11809	0.174789	standard
2.13152	0.0504082	standard
2.19003	1.0	standard
2.665	0.179861	standard
2.67846	0.338514	standard
2.69187	0.167954	standard
2.95774	0.175739	standard
2.97122	0.339119	standard
2.98469	0.173165	standard
7.40799	0.116213	standard
7.40929	0.118263	standard
7.42606	0.127861	standard
7.50952	0.239186	standard
7.51084	0.235465	standard
7.92488	0.174306	standard
7.94174	0.163562	standard
2.08234	0.0459709	standard
2.09351	0.172857	standard
2.10473	0.256546	standard
2.11594	0.173092	standard
2.12712	0.0488919	standard
2.19003	1.0	standard
2.66716	0.175905	standard
2.67842	0.339019	standard
2.68962	0.172473	standard
2.95997	0.1745	standard
2.97117	0.339589	standard
2.98241	0.174013	standard
7.40948	0.116087	standard
7.41068	0.118018	standard
7.42369	0.125434	standard
7.42457	0.126575	standard
7.50962	0.237264	standard
7.51083	0.233964	standard
7.92627	0.173418	standard
7.94035	0.164459	standard
2.08556	0.0461704	standard
2.09516	0.173154	standard
2.10478	0.256726	standard
2.11439	0.173299	standard
2.12399	0.0478316	standard
2.19003	1.0	standard
2.66876	0.17597	standard
2.67837	0.340098	standard
2.68793	0.172678	standard
2.96156	0.174573	standard
2.97117	0.340133	standard
2.98078	0.174573	standard
7.41062	0.11975	standard
7.41142	0.120067	standard
7.42276	0.125013	standard
7.42355	0.125952	standard
7.50984	0.241256	standard
7.51064	0.240056	standard
7.92726	0.172796	standard
7.93926	0.165133	standard
2.08685	0.0461321	standard
2.09581	0.173664	standard
2.10478	0.256793	standard
2.11375	0.173796	standard
2.12276	0.0478854	standard
2.19003	1.0	standard
2.66935	0.175769	standard
2.67837	0.340013	standard
2.68729	0.173336	standard
2.96215	0.174471	standard
2.97117	0.340082	standard
2.98009	0.174627	standard
7.41105	0.119267	standard
7.41187	0.11963	standard
7.42233	0.124753	standard
7.42315	0.124427	standard
7.50992	0.23931	standard
7.51074	0.239308	standard
7.92766	0.172554	standard
7.93886	0.165383	standard
2.08799	0.0463853	standard
2.0964	0.173572	standard
2.10483	0.257263	standard
2.11323	0.173511	standard
2.12167	0.0477616	standard
2.19003	1.0	standard
2.66995	0.17571	standard
2.67837	0.339961	standard
2.68674	0.172595	standard
2.96275	0.174488	standard
2.97117	0.339987	standard
2.97959	0.174487	standard
7.41142	0.119216	standard
7.41219	0.119562	standard
7.422	0.124355	standard
7.42278	0.124025	standard
7.5099	0.238858	standard
7.51067	0.238857	standard
7.92796	0.172289	standard
7.93857	0.165564	standard
2.08987	0.0468937	standard
2.09734	0.173759	standard
2.10483	0.257132	standard
2.11231	0.173818	standard
2.11978	0.0470205	standard
2.19003	1.0	standard
2.67084	0.174405	standard
2.67834	0.340103	standard
2.6858	0.174476	standard
2.96366	0.174486	standard
2.97117	0.339743	standard
2.9786	0.174539	standard
7.4121	0.122501	standard
7.41271	0.122806	standard
7.42148	0.122814	standard
7.4221	0.122509	standard
7.50998	0.240598	standard
7.51059	0.240598	standard
7.92855	0.168936	standard
7.93797	0.168936	standard
2.09066	0.0468346	standard
2.09775	0.173747	standard
2.10483	0.257044	standard
2.11191	0.173753	standard
2.11899	0.0469546	standard
2.19003	1.0	standard
2.67124	0.174394	standard
2.67832	0.34049	standard
2.68541	0.174395	standard
2.96403	0.174315	standard
2.97116	0.339776	standard
2.9782	0.174487	standard
7.41241	0.123673	standard
7.4129	0.123928	standard
7.42129	0.123935	standard
7.42178	0.123681	standard
7.50989	0.234705	standard
7.51067	0.234704	standard
7.92875	0.168938	standard
7.93767	0.168938	standard
2.0914	0.0471251	standard
2.09811	0.17378	standard
2.10483	0.257172	standard
2.11157	0.173297	standard
2.1183	0.0468816	standard
2.19003	1.0	standard
2.67158	0.174759	standard
2.67832	0.340529	standard
2.68501	0.174448	standard
2.96443	0.174451	standard
2.97112	0.34055	standard
2.97786	0.174763	standard
7.41307	0.125601	standard
7.42102	0.121115	standard
7.42169	0.120749	standard
7.51012	0.246326	standard
7.51044	0.246326	standard
7.92905	0.168966	standard
7.93748	0.168966	standard
2.09452	0.0471673	standard
2.0997	0.173511	standard
2.10488	0.256637	standard
2.11005	0.173531	standard
2.11523	0.0472082	standard
2.19003	1.0	standard
2.67312	0.173991	standard
2.67832	0.340509	standard
2.68347	0.17484	standard
2.96597	0.17485	standard
2.97112	0.34058	standard
2.97627	0.17485	standard
7.41362	0.120785	standard
7.41414	0.121157	standard
7.42027	0.12715	standard
7.51003	0.237222	standard
7.51054	0.237222	standard
7.92994	0.168929	standard
7.93648	0.168929	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

N1-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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