6-Amino-1,2,3,4-tetrahydronaphthalen-1-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03944
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2
	Note 1	None

Sample description:

Compound	Type	Concentration
6-Amino-1,2,3,4-tetrahydronaphthalen-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

	13	14	15	16	17	18	19	20	21
13	2.033	-14.0	6.747	6.747	6.54	6.54	0	0	0
14	0	2.033	6.747	6.747	6.54	6.54	0	0	0
15	0	0	2.582	-14.0	0	0	0	0	0
16	0	0	0	2.582	0	0	0	0	0
17	0	0	0	0	2.847	-14.0	0	0	0
18	0	0	0	0	0	2.847	0	0	0
19	0	0	0	0	0	0	6.684	9.386	1.571
20	0	0	0	0	0	0	0	7.772	0
21	0	0	0	0	0	0	0	0	6.62

Spectra

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

PPM	Amplitude	Peak Type
2.01083	0.13491	standard
2.02187	0.498862	standard
2.03293	0.744397	standard
2.04398	0.50884	standard
2.05501	0.142732	standard
2.57116	0.525553	standard
2.58241	0.998472	standard
2.5936	0.500445	standard
2.83624	0.514137	standard
2.84714	1.0	standard
2.85801	0.514775	standard
6.61892	0.637632	standard
6.62091	0.656138	standard
6.67498	0.331132	standard
6.67712	0.319034	standard
6.69068	0.332775	standard
6.69267	0.325779	standard
7.7643	0.495956	standard
7.77987	0.495977	standard
1.64108	0.0457461	standard
1.71071	0.0637931	standard
1.85676	0.236073	standard
2.00906	0.520892	standard
2.16223	0.573579	standard
2.27332	0.29831	standard
2.31381	0.346095	standard
2.45084	0.82679	standard
2.58679	0.902825	standard
2.72024	0.864699	standard
2.85199	1.0	standard
3.00775	0.323538	standard
6.60446	0.965397	standard
6.77369	0.556992	standard
7.66376	0.673417	standard
7.90518	0.435925	standard
1.78336	0.04587	standard
1.81485	0.0549233	standard
1.91368	0.233184	standard
2.01904	0.486433	standard
2.12232	0.441671	standard
2.21418	0.15951	standard
2.23956	0.166935	standard
2.48327	0.551816	standard
2.58615	0.674672	standard
2.74937	0.572976	standard
2.8515	0.774671	standard
2.95905	0.304444	standard
6.61031	1.0	standard
6.74639	0.378365	standard
7.69666	0.437111	standard
7.85846	0.329427	standard
1.85195	0.0500321	standard
1.86769	0.05527	standard
1.94382	0.247037	standard
2.02433	0.482645	standard
2.10412	0.405442	standard
2.17803	0.127867	standard
2.19195	0.128734	standard
2.50546	0.471988	standard
2.58608	0.644412	standard
2.66874	0.25608	standard
2.77121	0.470616	standard
2.85037	0.730234	standard
2.93141	0.309736	standard
6.62158	1.0	standard
6.73181	0.320717	standard
6.74584	0.276961	standard
7.71797	0.363644	standard
7.83233	0.296006	standard
1.88533	0.059462	standard
1.95388	0.267379	standard
2.0259	0.508126	standard
2.09745	0.41755	standard
2.16495	0.127047	standard
2.17464	0.126818	standard
2.51324	0.474801	standard
2.58584	0.675957	standard
2.6599	0.273228	standard
2.77887	0.471885	standard
2.84985	0.755967	standard
2.92196	0.328195	standard
6.62498	1.00001	standard
6.72672	0.320021	standard
6.73964	0.278161	standard
7.7241	0.39362	standard
7.8249	0.328484	standard
1.89942	0.068931	standard
1.96194	0.309361	standard
2.02711	0.574816	standard
2.09194	0.463352	standard
2.15415	0.138146	standard
2.16017	0.137609	standard
2.51957	0.518254	standard
2.58555	0.765693	standard
2.6524	0.31569	standard
2.78518	0.514182	standard
2.84942	0.844398	standard
2.91433	0.372338	standard
6.62692	1.0	standard
6.72267	0.346936	standard
6.73432	0.303966	standard
7.72835	0.448932	standard
7.81972	0.382624	standard
1.96539	0.107539	standard
1.99837	0.439637	standard
2.03148	0.724942	standard
2.06452	0.537596	standard
2.09751	0.155774	standard
2.54969	0.566389	standard
2.5833	0.97286	standard
2.6169	0.445461	standard
2.81515	0.557214	standard
2.84768	1.00008	standard
2.88027	0.47727	standard
6.6172	0.6172	standard
6.62298	0.706551	standard
6.65685	0.36769	standard
6.70373	0.360876	standard
6.70993	0.330113	standard
7.74918	0.519155	standard
7.79593	0.48225	standard
1.98822	0.118839	standard
2.01028	0.47151	standard
2.03237	0.73651	standard
2.05447	0.524261	standard
2.07654	0.151685	standard
2.56027	0.548452	standard
2.58275	0.987929	standard
2.60517	0.469708	standard
2.82562	0.535382	standard
2.84733	1.0	standard
2.86909	0.495781	standard
6.61797	0.622995	standard
6.62197	0.676997	standard
6.66603	0.34493	standard
6.67009	0.31218	standard
6.69733	0.347466	standard
6.70128	0.325675	standard
7.75667	0.504835	standard
7.78785	0.490698	standard
1.99955	0.126684	standard
2.0161	0.481244	standard
2.0327	0.740221	standard
2.04927	0.520331	standard
2.06585	0.148739	standard
2.56571	0.540939	standard
2.58255	0.993534	standard
2.59937	0.480673	standard
2.83091	0.529335	standard
2.84721	1.0001	standard
2.86353	0.502844	standard
6.61842	0.626747	standard
6.62146	0.6646	standard
6.67051	0.338888	standard
6.67364	0.316588	standard
6.69393	0.336254	standard
6.69707	0.319748	standard
7.76043	0.497867	standard
7.78388	0.495111	standard
2.00633	0.129521	standard
2.01958	0.496229	standard
2.03285	0.741767	standard
2.04613	0.507361	standard
2.05936	0.144661	standard
2.56898	0.529288	standard
2.58246	0.995411	standard
2.59593	0.493632	standard
2.83407	0.517635	standard
2.84714	1.0	standard
2.86021	0.510217	standard
6.61868	0.625066	standard
6.62118	0.655026	standard
6.67324	0.335023	standard
6.67574	0.318467	standard
6.69199	0.332622	standard
6.69449	0.319037	standard
7.76271	0.495439	standard
7.78146	0.495509	standard
2.01083	0.134934	standard
2.02187	0.498949	standard
2.03293	0.744233	standard
2.04398	0.508928	standard
2.05501	0.142757	standard
2.57116	0.525645	standard
2.58241	0.99831	standard
2.5936	0.500531	standard
2.83624	0.514229	standard
2.84714	1.0	standard
2.85801	0.514867	standard
6.61892	0.638237	standard
6.62091	0.656517	standard
6.67498	0.331403	standard
6.67712	0.319579	standard
6.69068	0.332906	standard
6.69267	0.325843	standard
7.7643	0.49609	standard
7.77987	0.496128	standard
2.01405	0.135626	standard
2.0235	0.503959	standard
2.03297	0.74439	standard
2.04243	0.504024	standard
2.05188	0.13987	standard
2.5727	0.515491	standard
2.58236	0.999126	standard
2.59199	0.507832	standard
2.83777	0.514754	standard
2.84709	1.00116	standard
2.8564	0.514752	standard
6.61904	0.632513	standard
6.62086	0.644052	standard
6.67638	0.333008	standard
6.67803	0.328251	standard
6.68976	0.33348	standard
6.69142	0.327257	standard
7.76539	0.49552	standard
7.77878	0.495548	standard
2.01528	0.136359	standard
2.02414	0.504933	standard
2.03299	0.745771	standard
2.04183	0.503168	standard
2.05069	0.139503	standard
2.57334	0.517233	standard
2.58236	0.99986	standard
2.59132	0.507504	standard
2.83837	0.514844	standard
2.84709	1.00132	standard
2.8558	0.514843	standard
6.61914	0.638727	standard
6.62076	0.648937	standard
6.67684	0.330018	standard
6.67847	0.325906	standard
6.68933	0.330862	standard
6.69096	0.324737	standard
7.76579	0.495847	standard
7.77828	0.495661	standard
2.01643	0.135659	standard
2.02471	0.504444	standard
2.03302	0.748053	standard
2.0413	0.505621	standard
2.04956	0.140477	standard
2.57394	0.517765	standard
2.58236	1.00113	standard
2.59078	0.51029	standard
2.83896	0.515725	standard
2.84709	1.0015	standard
2.85526	0.516236	standard
6.61911	0.637629	standard
6.62068	0.644039	standard
6.67722	0.328265	standard
6.67879	0.324433	standard
6.68902	0.327467	standard
6.69059	0.324777	standard
7.76618	0.496511	standard
7.77789	0.496518	standard
2.01825	0.138129	standard
2.02566	0.505573	standard
2.03302	0.747396	standard
2.04041	0.506317	standard
2.04777	0.138248	standard
2.57483	0.513526	standard
2.58236	1.00052	standard
2.58979	0.514082	standard
2.83985	0.515452	standard
2.84709	1.00189	standard
2.85432	0.515452	standard
6.61924	0.64055	standard
6.62059	0.647245	standard
6.67799	0.326223	standard
6.67941	0.323019	standard
6.6884	0.325803	standard
6.68983	0.32326	standard
7.76688	0.496355	standard
7.77729	0.496361	standard
2.01905	0.138063	standard
2.02605	0.504894	standard
2.03302	0.74652	standard
2.04003	0.5048	standard
2.04698	0.13823	standard
2.57522	0.513476	standard
2.58236	1.00073	standard
2.58939	0.514063	standard
2.8402	0.516266	standard
2.84709	1.0021	standard
2.85397	0.516265	standard
6.61927	0.637337	standard
6.62061	0.639376	standard
6.67828	0.324821	standard
6.67963	0.325174	standard
6.68819	0.326224	standard
6.68954	0.32373	standard
7.76708	0.496421	standard
7.77699	0.496455	standard
2.01979	0.1386	standard
2.0264	0.50599	standard
2.03303	0.746991	standard
2.03968	0.505871	standard
2.04634	0.138391	standard
2.57557	0.513308	standard
2.58231	1.0	standard
2.58905	0.513313	standard
2.84055	0.513536	standard
2.84709	0.998628	standard
2.85363	0.513536	standard
6.61926	0.637752	standard
6.62051	0.639701	standard
6.67858	0.324868	standard
6.67983	0.325274	standard
6.68799	0.326283	standard
6.68924	0.323894	standard
7.76737	0.495099	standard
7.7767	0.495058	standard
2.02286	0.138144	standard
2.02796	0.505027	standard
2.03306	0.745323	standard
2.03817	0.505025	standard
2.04327	0.138143	standard
2.57711	0.510479	standard
2.58231	0.99899	standard
2.58746	0.512968	standard
2.84203	0.512298	standard
2.84704	1.0	standard
2.85209	0.513959	standard
6.61943	0.643898	standard
6.62034	0.644687	standard
6.67984	0.327507	standard
6.68075	0.328196	standard
6.68707	0.328519	standard
6.68799	0.327069	standard
7.76847	0.494389	standard
7.7756	0.494515	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-Amino-1,2,3,4-tetrahydronaphthalen-1-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help