N1-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02056
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H11NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h3-4,6H,2,5H2,1H3,(H,12,13)
	Note 1	None

Sample description:

Compound	Type	Concentration
N1-(1-oxo-2,3-dihydro-1H-inden-5-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

	15	16	17	18	19	20	21	22	23	24
15	2.207	-14.0	-14.0	0	0	0	0	0	0	0
16	0	2.207	-14.0	0	0	0	0	0	0	0
17	0	0	2.207	0	0	0	0	0	0	0
18	0	0	0	3.172	-14.0	0	0	5.87	5.87	0
19	0	0	0	0	3.172	0	0	5.87	5.87	0
20	0	0	0	0	0	7.455	8.872	0	0	1.59
21	0	0	0	0	0	0	7.726	0	0	0
22	0	0	0	0	0	0	0	2.762	-14.0	0
23	0	0	0	0	0	0	0	0	2.762	0
24	0	0	0	0	0	0	0	0	0	7.777

Spectra

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

PPM	Amplitude	Peak Type
2.20729	1.0	standard
2.75243	0.169007	standard
2.76221	0.340582	standard
2.77194	0.184819	standard
3.16286	0.184768	standard
3.17262	0.339915	standard
3.18237	0.169048	standard
7.44589	0.104325	standard
7.44803	0.104968	standard
7.46065	0.116457	standard
7.4628	0.115883	standard
7.71907	0.178014	standard
7.73385	0.160341	standard
7.7765	0.21995	standard
7.77848	0.219919	standard
2.20729	1.0	standard
2.5715	0.057245	standard
2.6262	0.0761551	standard
2.687	0.0916941	standard
2.75901	0.247735	standard
2.87863	0.264826	standard
3.05612	0.263975	standard
3.17577	0.246194	standard
3.2477	0.0896063	standard
3.30845	0.073142	standard
3.363	0.053045	standard
7.31563	0.0492871	standard
7.53868	0.214634	standard
7.6553	0.295536	standard
7.76522	0.259657	standard
7.87489	0.086265	standard
2.20729	1.0	standard
2.64733	0.0772171	standard
2.66667	0.0863405	standard
2.75912	0.251095	standard
2.84679	0.225775	standard
3.08801	0.225451	standard
3.17568	0.250192	standard
3.26813	0.0852822	standard
3.28742	0.076031	standard
7.35317	0.06119	standard
7.37061	0.064077	standard
7.5021	0.165097	standard
7.51894	0.17805	standard
7.6713	0.258327	standard
7.76866	0.249164	standard
7.78655	0.241714	standard
2.20729	1.0	standard
2.68762	0.100972	standard
2.75902	0.268444	standard
2.82809	0.213333	standard
3.10671	0.213117	standard
3.17576	0.267838	standard
3.24714	0.100214	standard
7.38119	0.0709695	standard
7.39515	0.0736231	standard
7.4929	0.150129	standard
7.50648	0.160799	standard
7.68174	0.237458	standard
7.77189	0.25934	standard
7.78721	0.295421	standard
2.20729	1.0	standard
2.69486	0.108209	standard
2.7591	0.27748	standard
2.82156	0.209647	standard
3.11329	0.21006	standard
3.1757	0.27721	standard
3.24006	0.1081	standard
7.39032	0.0748125	standard
7.40313	0.0772872	standard
7.48937	0.145305	standard
7.5017	0.155529	standard
7.68569	0.229898	standard
7.78374	0.321233	standard
2.20729	1.0	standard
2.70104	0.115663	standard
2.75927	0.286545	standard
2.81619	0.208148	standard
3.11865	0.207422	standard
3.17553	0.286337	standard
3.23375	0.11535	standard
7.39715	0.0767164	standard
7.40943	0.0795713	standard
7.48593	0.141453	standard
7.49785	0.150397	standard
7.68895	0.223932	standard
7.77583	0.326378	standard
2.20729	1.0	standard
2.73207	0.148798	standard
2.76132	0.326622	standard
2.7905	0.195879	standard
3.14435	0.195155	standard
3.17353	0.325314	standard
3.20273	0.148769	standard
7.42742	0.0934203	standard
7.43373	0.0943395	standard
7.47173	0.128052	standard
7.47803	0.128578	standard
7.70584	0.197171	standard
7.75028	0.153468	standard
7.77432	0.225026	standard
7.78064	0.221181	standard
2.20729	1.0	standard
2.74234	0.158954	standard
2.76186	0.335292	standard
2.78139	0.190489	standard
3.15351	0.190545	standard
3.17296	0.334535	standard
3.19246	0.158959	standard
7.43683	0.0987241	standard
7.44114	0.0993228	standard
7.46636	0.122188	standard
7.47067	0.121738	standard
7.71223	0.187531	standard
7.74178	0.153981	standard
7.77546	0.219973	standard
7.77961	0.219614	standard
2.20729	1.0	standard
2.74743	0.164408	standard
2.76206	0.338354	standard
2.77669	0.187066	standard
3.15816	0.187872	standard
3.17274	0.338345	standard
3.18741	0.163676	standard
7.44147	0.102004	standard
7.44462	0.10262	standard
7.46357	0.119903	standard
7.46672	0.119394	standard
7.7156	0.182788	standard
7.73776	0.156538	standard
7.77592	0.218403	standard
7.77906	0.218144	standard
2.20729	1.0	standard
2.75045	0.166574	standard
2.76216	0.339862	standard
2.77387	0.186059	standard
3.16093	0.18601	standard
3.17266	0.339156	standard
3.1844	0.167188	standard
7.44416	0.10367	standard
7.44668	0.104292	standard
7.4619	0.118138	standard
7.46442	0.117602	standard
7.71768	0.179912	standard
7.73538	0.158751	standard
7.77623	0.218036	standard
7.77875	0.217979	standard
2.20729	1.0	standard
2.75243	0.169105	standard
2.76221	0.340747	standard
2.77194	0.184926	standard
3.16286	0.184875	standard
3.17262	0.340079	standard
3.18237	0.169146	standard
7.44589	0.104303	standard
7.44803	0.10483	standard
7.46065	0.11631	standard
7.4628	0.115879	standard
7.71907	0.177878	standard
7.73385	0.160237	standard
7.7765	0.219789	standard
7.77848	0.219771	standard
2.20729	1.0	standard
2.75387	0.170492	standard
2.76223	0.341026	standard
2.7706	0.184001	standard
3.16425	0.183485	standard
3.17257	0.341029	standard
3.18098	0.169807	standard
7.44714	0.105389	standard
7.44896	0.106029	standard
7.45982	0.115877	standard
7.46164	0.115263	standard
7.72006	0.176673	standard
7.73271	0.161253	standard
7.77663	0.217212	standard
7.77845	0.217156	standard
2.20729	1.0	standard
2.75441	0.173251	standard
2.76223	0.340878	standard
2.77005	0.179526	standard
3.16479	0.18034	standard
3.17257	0.340931	standard
3.18039	0.173255	standard
7.44773	0.10663	standard
7.44936	0.107241	standard
7.45952	0.116526	standard
7.46115	0.115937	standard
7.72046	0.176185	standard
7.73226	0.161924	standard
7.7766	0.215242	standard
7.77838	0.215194	standard
2.20729	1.0	standard
2.75491	0.173296	standard
2.76226	0.341338	standard
2.76956	0.179299	standard
3.16529	0.180157	standard
3.17257	0.340743	standard
3.17989	0.173364	standard
7.44811	0.106302	standard
7.44968	0.10698	standard
7.45921	0.115541	standard
7.46077	0.114913	standard
7.72076	0.175628	standard
7.73186	0.162272	standard
7.77671	0.217653	standard
7.77827	0.217503	standard
2.20729	1.0	standard
2.75575	0.174287	standard
2.76228	0.341929	standard
2.76882	0.179536	standard
3.16608	0.179765	standard
3.17254	0.340928	standard
3.17905	0.174375	standard
7.44887	0.106926	standard
7.4503	0.107771	standard
7.45868	0.113906	standard
7.46011	0.113094	standard
7.72135	0.173695	standard
7.73127	0.164204	standard
7.77678	0.216602	standard
7.7782	0.216592	standard
2.20729	1.0	standard
2.75614	0.174559	standard
2.76228	0.342021	standard
2.76842	0.17953	standard
3.16638	0.179509	standard
3.17252	0.341876	standard
3.17875	0.174245	standard
7.44916	0.107359	standard
7.4505	0.107773	standard
7.45848	0.113676	standard
7.45982	0.113302	standard
7.72165	0.173524	standard
7.73097	0.164393	standard
7.7769	0.221982	standard
7.77808	0.221975	standard
2.20729	1.0	standard
2.75644	0.174606	standard
2.76228	0.341913	standard
2.76812	0.179328	standard
3.16668	0.179314	standard
3.17252	0.341833	standard
3.17841	0.174847	standard
7.44945	0.107886	standard
7.45071	0.108317	standard
7.45827	0.113925	standard
7.45953	0.113531	standard
7.72185	0.173234	standard
7.73077	0.164582	standard
7.77686	0.217553	standard
7.77812	0.217547	standard
2.20729	1.0	standard
2.75778	0.17731	standard
2.76228	0.341313	standard
2.76679	0.17731	standard
3.16801	0.177308	standard
3.17252	0.341312	standard
3.17702	0.177309	standard
7.45059	0.107765	standard
7.45165	0.108458	standard
7.45745	0.112985	standard
7.45837	0.112394	standard
7.72284	0.169876	standard
7.72968	0.167829	standard
7.77703	0.219702	standard
7.77795	0.219699	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:

N1-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help