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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02044
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,12,13)
	Note 1	19,20?21,22

Sample description:

Compound	Type	Concentration
N1-(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

	14	15	16	17	18	19	20	21	22	23	24	25
14	2.272	-14.0	-14.0	0	0	0	0	0	0	0	0	0
15	0	2.272	-14.0	0	0	0	0	0	0	0	0	0
16	0	0	2.272	0	0	0	0	0	0	0	0	0
17	0	0	0	2.066	-14.0	7.992	7.992	7.992	7.992	0	0	0
18	0	0	0	0	2.066	7.992	7.992	7.992	7.992	0	0	0
19	0	0	0	0	0	2.913	-14.0	0	0	0	0	0
20	0	0	0	0	0	0	2.913	0	0	0	0	0
21	0	0	0	0	0	0	0	2.918	-14.0	0	0	0
22	0	0	0	0	0	0	0	0	2.918	0	0	0
23	0	0	0	0	0	0	0	0	0	7.341	8.108	0
24	0	0	0	0	0	0	0	0	0	0	7.4	1.539
25	0	0	0	0	0	0	0	0	0	0	0	7.517

Spectra

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

PPM	Amplitude	Peak Type
2.03949	0.0437739	standard
2.05276	0.170579	standard
2.06605	0.253538	standard
2.07941	0.170192	standard
2.0927	0.0463666	standard
2.27166	1.0	standard
2.89997	0.193562	standard
2.90484	0.203722	standard
2.91334	0.380361	standard
2.9181	0.380001	standard
2.92661	0.201498	standard
2.93138	0.191465	standard
7.33393	0.132405	standard
7.34747	0.205861	standard
7.39305	0.136527	standard
7.39504	0.1372	standard
7.40665	0.0897271	standard
7.40848	0.089695	standard
7.51565	0.221672	standard
7.51755	0.220243	standard
1.59709	0.012053	standard
1.67699	0.0164191	standard
1.73362	0.0189911	standard
1.82398	0.0599981	standard
1.87447	0.0646711	standard
2.00628	0.0957711	standard
2.06223	0.142585	standard
2.27069	1.0	standard
2.41463	0.0953373	standard
2.75633	0.310082	standard
2.92006	0.455431	standard
3.10031	0.116801	standard
3.21298	0.0371961	standard
7.37091	0.528132	standard
7.5101	0.257784	standard
1.76675	0.0165471	standard
1.80305	0.0193671	standard
1.9149	0.080182	standard
1.93006	0.076258	standard
2.05533	0.15842	standard
2.19181	0.179237	standard
2.27182	1.0	standard
2.79863	0.311156	standard
2.91983	0.497659	standard
3.04569	0.154357	standard
7.23921	0.020422	standard
7.36992	0.483368	standard
7.51583	0.274605	standard
1.84803	0.019858	standard
1.86722	0.0216711	standard
1.95778	0.0959344	standard
2.05882	0.180876	standard
2.15877	0.156417	standard
2.2715	1.00001	standard
2.82414	0.311693	standard
2.91949	0.528489	standard
3.01645	0.18406	standard
7.26341	0.028956	standard
7.36655	0.430336	standard
7.51437	0.249249	standard
1.87451	0.021732	standard
1.88872	0.023217	standard
1.97114	0.104475	standard
2.06019	0.190462	standard
2.14886	0.157226	standard
2.27164	1.0	standard
2.83325	0.317713	standard
2.91913	0.552947	standard
3.006	0.199616	standard
7.27305	0.0333911	standard
7.36473	0.400028	standard
7.47859	0.0596571	standard
7.51414	0.249712	standard
1.89569	0.0233361	standard
1.90591	0.0244944	standard
1.98134	0.110603	standard
2.06127	0.198789	standard
2.14085	0.157708	standard
2.22595	0.087554	standard
2.27165	1.0	standard
2.84082	0.319049	standard
2.91874	0.565246	standard
2.9973	0.210939	standard
7.28094	0.0376121	standard
7.36261	0.369295	standard
7.46694	0.050877	standard
7.51397	0.247935	standard
1.98481	0.034409	standard
2.02472	0.142684	standard
2.06454	0.233627	standard
2.10435	0.171483	standard
2.14409	0.0498702	standard
2.27166	1.0	standard
2.87695	0.290563	standard
2.91652	0.540873	standard
2.95605	0.241687	standard
7.31495	0.0757327	standard
7.35542	0.266324	standard
7.38369	0.18649	standard
7.38849	0.188585	standard
7.4293	0.0589552	standard
7.51417	0.231758	standard
7.51858	0.220654	standard
2.01229	0.038451	standard
2.03885	0.156142	standard
2.06547	0.24651	standard
2.09208	0.174317	standard
2.11862	0.0488383	standard
2.27166	1.0	standard
2.88767	0.243031	standard
2.89128	0.246834	standard
2.91436	0.456124	standard
2.91767	0.455531	standard
2.94076	0.22062	standard
2.94433	0.216582	standard
7.32502	0.100517	standard
7.35203	0.238587	standard
7.38769	0.160611	standard
7.39134	0.163346	standard
7.41495	0.0681892	standard
7.41837	0.0721744	standard
7.5148	0.22692	standard
7.51832	0.21908	standard
2.02591	0.0404661	standard
2.04585	0.164456	standard
2.06581	0.251064	standard
2.08577	0.172163	standard
2.10574	0.0485576	standard
2.27166	1.0	standard
2.89365	0.217548	standard
2.89812	0.223058	standard
2.91366	0.414411	standard
2.91803	0.414197	standard
2.93352	0.208671	standard
2.938	0.203194	standard
7.32962	0.115619	standard
7.34995	0.223285	standard
7.3903	0.150743	standard
7.39296	0.152375	standard
7.41051	0.0771287	standard
7.41334	0.0793849	standard
7.5152	0.224992	standard
7.51793	0.220123	standard
2.03404	0.0432385	standard
2.04999	0.169768	standard
2.06599	0.25319	standard
2.08198	0.169488	standard
2.09795	0.0463592	standard
2.27166	1.0	standard
2.89741	0.200554	standard
2.90216	0.208376	standard
2.91344	0.392793	standard
2.9181	0.392505	standard
2.92935	0.205035	standard
2.93405	0.197727	standard
7.3323	0.125523	standard
7.34846	0.213215	standard
7.39196	0.143293	standard
7.39415	0.14425	standard
7.40809	0.083716	standard
7.41046	0.0850689	standard
7.51545	0.222753	standard
7.51772	0.219979	standard
2.03949	0.0437227	standard
2.05276	0.170379	standard
2.06605	0.253571	standard
2.07941	0.169993	standard
2.0927	0.0463126	standard
2.27166	1.0	standard
2.89997	0.193333	standard
2.90484	0.203483	standard
2.91334	0.379944	standard
2.9181	0.379884	standard
2.92661	0.201269	standard
2.93138	0.19124	standard
7.33393	0.132222	standard
7.34747	0.205396	standard
7.39305	0.1365	standard
7.39504	0.137185	standard
7.40665	0.0894516	standard
7.40848	0.0893568	standard
7.51565	0.221318	standard
7.51755	0.219801	standard
2.04329	0.0450762	standard
2.05472	0.170708	standard
2.06613	0.254071	standard
2.07756	0.170337	standard
2.08899	0.0450893	standard
2.27166	1.0	standard
2.90183	0.187495	standard
2.9067	0.201235	standard
2.91327	0.373039	standard
2.91808	0.372852	standard
2.92465	0.201321	standard
2.92951	0.187679	standard
7.33512	0.137465	standard
7.34672	0.200396	standard
7.394	0.133573	standard
7.39567	0.134057	standard
7.40559	0.0923813	standard
7.40725	0.0916368	standard
7.51582	0.222476	standard
7.51739	0.221855	standard
2.04488	0.0450465	standard
2.05551	0.170679	standard
2.06614	0.254734	standard
2.07681	0.170575	standard
2.08745	0.0453369	standard
2.27166	1.0	standard
2.90258	0.186164	standard
2.90748	0.201045	standard
2.91326	0.370791	standard
2.91809	0.370856	standard
2.92384	0.201671	standard
2.92873	0.185798	standard
7.33562	0.139528	standard
7.34642	0.19869	standard
7.3944	0.133461	standard
7.39586	0.134022	standard
7.4052	0.0947661	standard
7.40666	0.0942223	standard
7.51577	0.21863	standard
7.51739	0.21836	standard
2.04622	0.0453298	standard
2.05621	0.170732	standard
2.06614	0.254952	standard
2.07616	0.171355	standard
2.08617	0.0453208	standard
2.27166	1.0	standard
2.90325	0.185368	standard
2.90811	0.202216	standard
2.91326	0.369195	standard
2.91809	0.369486	standard
2.92314	0.202642	standard
2.9281	0.184973	standard
7.33602	0.141402	standard
7.34613	0.19748	standard
7.39464	0.129501	standard
7.39621	0.129864	standard
7.40488	0.0955307	standard
7.40629	0.0949495	standard
7.51588	0.221967	standard
7.51729	0.221966	standard
2.04845	0.0454891	standard
2.05732	0.171218	standard
2.06622	0.255078	standard
2.07507	0.171242	standard
2.08399	0.0452247	standard
2.27166	1.0	standard
2.90433	0.182891	standard
2.90921	0.205031	standard
2.91323	0.367145	standard
2.9181	0.367474	standard
2.92203	0.206036	standard
2.92691	0.18301	standard
7.33661	0.144308	standard
7.34563	0.19427	standard
7.39524	0.129588	standard
7.39651	0.129981	standard
7.40425	0.0972211	standard
7.40552	0.0965935	standard
7.51595	0.221243	standard
7.51721	0.221243	standard
2.04939	0.0452268	standard
2.05781	0.171296	standard
2.06623	0.255362	standard
2.0746	0.170961	standard
2.08299	0.0452459	standard
2.27166	1.0	standard
2.90483	0.182174	standard
2.90972	0.208538	standard
2.91319	0.367766	standard
2.91811	0.367321	standard
2.92153	0.209092	standard
2.92652	0.181807	standard
7.33691	0.145597	standard
7.34543	0.192976	standard
7.39553	0.129046	standard
7.39671	0.129465	standard
7.40405	0.0983158	standard
7.40523	0.097678	standard
7.51591	0.216648	standard
7.51725	0.216647	standard
2.05023	0.0454644	standard
2.05821	0.171053	standard
2.06623	0.255043	standard
2.0742	0.171594	standard
2.0822	0.0451559	standard
2.27166	1.0	standard
2.90522	0.181169	standard
2.91013	0.211496	standard
2.91319	0.368284	standard
2.91811	0.367843	standard
2.92112	0.212532	standard
2.92603	0.181249	standard
7.33711	0.146727	standard
7.34523	0.191746	standard
7.39573	0.128913	standard
7.39682	0.129332	standard
7.40385	0.0995308	standard
7.40494	0.0988954	standard
7.51604	0.222972	standard
7.51712	0.222951	standard
2.054	0.0454286	standard
2.06009	0.171902	standard
2.06624	0.255257	standard
2.07239	0.171893	standard
2.07853	0.0455597	standard
2.27166	1.0	standard
2.90705	0.178481	standard
2.91315	0.392322	standard
2.9181	0.392122	standard
2.9242	0.17848	standard
7.3382	0.151828	standard
7.34444	0.186579	standard
7.39666	0.123505	standard
7.39757	0.124095	standard
7.4029	0.101476	standard
7.40381	0.100738	standard
7.51619	0.223311	standard
7.51701	0.222737	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-(2,3-dihydro-1H-inden-5-yl)acetamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help