7-Methyl-2,3-dihydro-1H-inden-4-yl acetate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.06278
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3
	Note 1	None

Sample description:

Compound	Type	Concentration
7-Methyl-2,3-dihydro-1H-inden-4-yl acetate	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	2.33	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0
16	0	2.33	-14.0	0	0	0	0	0	0	0	0	0	0	0
17	0	0	2.33	0	0	0	0	0	0	0	0	0	0	0
18	0	0	0	2.245	-14.0	-14.0	0	0	0	0	0	0	0	0
19	0	0	0	0	2.245	-14.0	0	0	0	0	0	0	0	0
20	0	0	0	0	0	2.245	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	2.064	-14.0	7.873	7.873	8.024	8.024	0	0
22	0	0	0	0	0	0	0	2.064	7.873	7.873	8.024	8.024	0	0
23	0	0	0	0	0	0	0	0	2.76	-14.0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	2.76	0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	2.877	-14.0	0	0
26	0	0	0	0	0	0	0	0	0	0	0	2.877	0	0
27	0	0	0	0	0	0	0	0	0	0	0	0	6.826	8.076
28	0	0	0	0	0	0	0	0	0	0	0	0	0	7.07

Spectra

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

PPM	Amplitude	Peak Type
2.03691	0.0436616	standard
2.0501	0.169383	standard
2.06335	0.251434	standard
2.07658	0.169457	standard
2.08982	0.0465973	standard
2.24517	1.0	standard
2.32958	0.999045	standard
2.74677	0.173512	standard
2.75987	0.336532	standard
2.77299	0.169735	standard
2.86341	0.173131	standard
2.87679	0.336878	standard
2.89018	0.170347	standard
6.81945	0.161472	standard
6.83284	0.175973	standard
7.06375	0.175815	standard
7.07723	0.161745	standard
1.59159	0.0112421	standard
1.67629	0.0153761	standard
1.86623	0.0529431	standard
2.05459	0.117311	standard
2.24532	1.0	standard
2.32933	0.951568	standard
2.59381	0.193954	standard
2.75871	0.274255	standard
2.88041	0.224898	standard
3.07085	0.0636682	standard
6.68927	0.0536471	standard
6.8912	0.237451	standard
7.00549	0.237785	standard
7.20742	0.0542623	standard
1.76204	0.015707	standard
1.80256	0.0188461	standard
1.91573	0.0743861	standard
2.03976	0.160081	standard
2.24533	0.995313	standard
2.32925	1.0	standard
2.6405	0.187892	standard
2.763	0.407362	standard
2.88345	0.310513	standard
3.01025	0.0868585	standard
6.74179	0.084061	standard
6.8763	0.235459	standard
7.02038	0.23558	standard
7.1549	0.084464	standard
1.84402	0.0185132	standard
1.86628	0.020656	standard
1.95518	0.0905542	standard
2.0505	0.185259	standard
2.14634	0.169862	standard
2.24523	1.00001	standard
2.32954	0.962447	standard
2.66878	0.180582	standard
2.77485	0.327246	standard
2.87798	0.309986	standard
2.97975	0.102972	standard
6.76584	0.0997364	standard
6.86676	0.218891	standard
7.02993	0.21902	standard
7.13075	0.0998106	standard
1.87065	0.020127	standard
1.88766	0.0219302	standard
1.96784	0.098989	standard
2.05332	0.196787	standard
2.13876	0.170466	standard
2.24507	1.0	standard
2.32956	0.97339	standard
2.67838	0.182264	standard
2.76453	0.287676	standard
2.79189	0.231743	standard
2.87967	0.290172	standard
2.96899	0.112002	standard
6.77347	0.107087	standard
6.86318	0.216101	standard
7.0335	0.216466	standard
7.12311	0.107461	standard
1.89182	0.0218403	standard
1.90472	0.0233501	standard
1.97779	0.106899	standard
2.05532	0.207578	standard
2.13263	0.17335	standard
2.24517	1.0	standard
2.32957	0.992256	standard
2.68601	0.185221	standard
2.76346	0.291376	standard
2.80127	0.214186	standard
2.84203	0.146888	standard
2.87975	0.296518	standard
2.95983	0.120484	standard
6.77951	0.114838	standard
6.86021	0.216357	standard
7.03648	0.216131	standard
7.11717	0.114862	standard
1.98247	0.0329846	standard
2.02195	0.141508	standard
2.06149	0.238386	standard
2.10107	0.17678	standard
2.14068	0.0508936	standard
2.24518	1.0	standard
2.32958	0.999384	standard
2.72159	0.18418	standard
2.76085	0.321699	standard
2.80009	0.151642	standard
2.83769	0.186321	standard
2.87766	0.324939	standard
2.91767	0.150496	standard
6.80449	0.141028	standard
6.84483	0.194842	standard
7.05185	0.19486	standard
7.0922	0.141791	standard
2.00982	0.0375334	standard
2.03623	0.153616	standard
2.06267	0.246461	standard
2.0891	0.176806	standard
2.11555	0.0493192	standard
2.24517	0.999648	standard
2.32958	1.0	standard
2.73405	0.181979	standard
2.76025	0.330557	standard
2.78644	0.157626	standard
2.85041	0.181299	standard
2.87711	0.332394	standard
2.90382	0.158881	standard
6.81212	0.150699	standard
6.83908	0.185997	standard
7.0576	0.186374	standard
7.08457	0.150819	standard
2.02338	0.0397298	standard
2.04321	0.162373	standard
2.06305	0.248993	standard
2.08291	0.173749	standard
2.10276	0.0485066	standard
2.24517	0.999949	standard
2.32958	1.0	standard
2.74037	0.180112	standard
2.76003	0.333432	standard
2.77967	0.163342	standard
2.85691	0.176956	standard
2.87694	0.334296	standard
2.89696	0.164347	standard
6.81579	0.155622	standard
6.83601	0.181654	standard
7.06067	0.181731	standard
7.0808	0.155827	standard
2.03151	0.0418634	standard
2.04739	0.166207	standard
2.06325	0.250856	standard
2.07913	0.170136	standard
2.09504	0.0481319	standard
2.24517	0.999436	standard
2.32958	1.0	standard
2.74419	0.176369	standard
2.75993	0.335194	standard
2.77566	0.166067	standard
2.86078	0.17381	standard
2.87684	0.336008	standard
2.89288	0.169216	standard
6.81797	0.158575	standard
6.83413	0.178429	standard
7.06256	0.178894	standard
7.07872	0.158309	standard
2.03691	0.0436776	standard
2.0501	0.169444	standard
2.06335	0.251489	standard
2.07658	0.169517	standard
2.08982	0.0466143	standard
2.24517	1.0	standard
2.32958	0.999839	standard
2.74677	0.173576	standard
2.75987	0.33672	standard
2.77299	0.169798	standard
2.86341	0.173194	standard
2.87679	0.337029	standard
2.89018	0.170409	standard
6.81945	0.161548	standard
6.83284	0.176004	standard
7.06375	0.175887	standard
7.07723	0.161813	standard
2.04072	0.0445602	standard
2.05206	0.16964	standard
2.06341	0.250393	standard
2.07477	0.169691	standard
2.08611	0.0465351	standard
2.24517	1.0	standard
2.32958	0.999603	standard
2.7486	0.173878	standard
2.75985	0.337195	standard
2.77105	0.170696	standard
2.86529	0.172336	standard
2.87675	0.336847	standard
2.88819	0.171125	standard
6.82044	0.163263	standard
6.83194	0.174363	standard
7.06474	0.174379	standard
7.07624	0.16314	standard
2.04231	0.0445148	standard
2.05283	0.169807	standard
2.06345	0.252348	standard
2.07402	0.169783	standard
2.08462	0.0457453	standard
2.24517	0.999646	standard
2.32958	1.0	standard
2.74934	0.172839	standard
2.75985	0.336611	standard
2.77031	0.171102	standard
2.86604	0.172075	standard
2.87674	0.337684	standard
2.88745	0.172043	standard
6.82084	0.164251	standard
6.83155	0.173409	standard
7.06504	0.172987	standard
7.07584	0.164022	standard
2.04359	0.0450639	standard
2.05353	0.169797	standard
2.06346	0.251325	standard
2.07338	0.170488	standard
2.08334	0.0456719	standard
2.24517	1.0	standard
2.32958	0.999819	standard
2.74999	0.173098	standard
2.7598	0.337094	standard
2.76967	0.171109	standard
2.86673	0.172314	standard
2.87674	0.338113	standard
2.88676	0.172288	standard
6.82114	0.163984	standard
6.83125	0.173156	standard
7.06543	0.173375	standard
7.07545	0.164764	standard
2.04582	0.045254	standard
2.05464	0.169837	standard
2.06347	0.252531	standard
2.07229	0.169843	standard
2.08111	0.045275	standard
2.24517	0.998537	standard
2.32958	1.0	standard
2.75108	0.172182	standard
2.7598	0.337635	standard
2.76853	0.1722	standard
2.86782	0.17194	standard
2.87674	0.33741	standard
2.88567	0.171921	standard
6.82173	0.165367	standard
6.83075	0.172384	standard
7.06593	0.172103	standard
7.07485	0.165717	standard
2.04681	0.0452211	standard
2.05514	0.169574	standard
2.06348	0.252681	standard
2.07187	0.170315	standard
2.08022	0.0452121	standard
2.24517	0.999481	standard
2.32958	1.0	standard
2.75148	0.171979	standard
2.7598	0.337336	standard
2.76813	0.171995	standard
2.86832	0.171857	standard
2.87674	0.33722	standard
2.88517	0.171842	standard
6.82203	0.165192	standard
6.83046	0.171585	standard
7.06613	0.171807	standard
7.07465	0.164949	standard
2.04761	0.0452	standard
2.05556	0.170424	standard
2.0635	0.253337	standard
2.07145	0.170297	standard
2.07942	0.045187	standard
2.24517	1.0	standard
2.32958	0.999895	standard
2.75196	0.172293	standard
2.7598	0.337793	standard
2.76763	0.172294	standard
2.86871	0.172002	standard
2.87674	0.337166	standard
2.88472	0.172468	standard
6.82223	0.1669	standard
6.83026	0.170773	standard
7.06633	0.170681	standard
7.07446	0.167146	standard
2.05132	0.0453998	standard
2.05744	0.170683	standard
2.06355	0.253498	standard
2.06964	0.170697	standard
2.07581	0.0453586	standard
2.24517	0.999864	standard
2.32958	1.0	standard
2.75371	0.172495	standard
2.7598	0.337025	standard
2.76585	0.171873	standard
2.87055	0.172401	standard
2.87669	0.338327	standard
2.88284	0.172395	standard
6.82322	0.168465	standard
6.82937	0.16944	standard
7.06722	0.169929	standard
7.07346	0.168012	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

7-Methyl-2,3-dihydro-1H-inden-4-yl acetate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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