Indanone

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01897
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
	Note 1	15,16?17,18
	Note 2	11,13?12,14

Sample description:

Compound	Type	Concentration
Indanone	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	17	18	15	16	13	11	12	14
17	3.144	-11.556	3.044	8.878	0	0	0	1.0
18	0	3.159	7.225	4.579	0	0	0	1.0
15	0	0	2.697	-12.627	0	0	0	0
16	0	0	0	2.696	0	0	0	0
13	0	0	0	0	7.764	7.499	0.865	0
11	0	0	0	0	0	7.373	7.445	0.612
12	0	0	0	0	0	0	7.588	7.89
14	0	0	0	0	0	0	0	7.484

Spectra

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

PPM	Amplitude	Peak Type
2.68136	0.847152	standard
2.69179	0.551863	standard
2.69601	0.912142	standard
2.70093	0.546067	standard
2.71095	1.00001	standard
3.08804	0.00669836	standard
3.09008	0.00692622	standard
3.10534	0.0226123	standard
3.10738	0.0233869	standard
3.11896	0.0374108	standard
3.1215	0.0349891	standard
3.1368	0.577603	standard
3.14878	0.520365	standard
3.15114	0.525903	standard
3.15288	0.561776	standard
3.15537	0.56409	standard
3.16355	0.359855	standard
3.16629	0.460363	standard
3.17812	0.044534	standard
3.18093	0.037878	standard
3.19615	0.0195293	standard
3.19817	0.0189219	standard
7.35374	0.310596	standard
7.37206	0.705629	standard
7.39083	0.397124	standard
7.47283	0.415012	standard
7.47409	0.418295	standard
7.49246	0.600107	standard
7.49383	0.598145	standard
7.56925	0.41251	standard
7.5708	0.414258	standard
7.5891	0.611734	standard
7.60739	0.243763	standard
7.60895	0.242188	standard
7.7545	0.658952	standard
7.75605	0.660818	standard
7.77319	0.604214	standard
7.77474	0.602189	standard
2.50283	0.118895	standard
2.55456	0.156203	standard
2.62185	0.230829	standard
2.64465	0.20592	standard
2.68441	0.252935	standard
2.73538	0.255139	standard
2.80408	0.501647	standard
3.03493	0.477478	standard
3.09351	0.23478	standard
3.16838	0.217987	standard
3.22409	0.218108	standard
3.29366	0.126955	standard
3.34138	0.101304	standard
7.12651	0.036112	standard
7.19495	0.039786	standard
7.26488	0.083176	standard
7.33443	0.127079	standard
7.43971	0.269512	standard
7.49451	1.0	standard
7.58865	0.266738	standard
7.63179	0.266076	standard
7.6806	0.289581	standard
7.71813	0.221869	standard
7.73835	0.23641	standard
7.81093	0.104339	standard
7.86924	0.123743	standard
7.89756	0.103657	standard
2.57664	0.237681	standard
2.59947	0.268841	standard
2.6643	0.519958	standard
2.68704	0.407039	standard
2.72276	0.337915	standard
2.73904	0.337926	standard
2.7753	0.528627	standard
2.80422	0.434871	standard
2.93556	0.0199111	standard
3.04316	0.388984	standard
3.07001	0.404988	standard
3.10173	0.329127	standard
3.11715	0.300504	standard
3.17652	0.4379	standard
3.25735	0.231736	standard
7.21834	0.075733	standard
7.2545	0.0789792	standard
7.32133	0.200786	standard
7.35705	0.247163	standard
7.43154	0.298315	standard
7.4697	0.604301	standard
7.50798	1.0	standard
7.52891	0.834462	standard
7.5719	0.21592	standard
7.61141	0.232769	standard
7.64604	0.139141	standard
7.70695	0.378014	standard
7.72342	0.519554	standard
7.81332	0.172838	standard
7.83854	0.241366	standard
2.61074	0.356702	standard
2.62266	0.380106	standard
2.6774	0.658124	standard
2.68947	0.558243	standard
2.71633	0.391782	standard
2.72667	0.330268	standard
2.76076	1.0	standard
2.85824	0.046935	standard
2.98591	0.0587441	standard
3.08648	0.733127	standard
3.12687	0.336294	standard
3.13762	0.312549	standard
3.16476	0.622869	standard
3.23118	0.371279	standard
7.26121	0.11591	standard
7.28307	0.120044	standard
7.34495	0.293675	standard
7.36421	0.347059	standard
7.43027	0.445432	standard
7.45162	0.546548	standard
7.5056	0.80284	standard
7.52285	0.941132	standard
7.53322	0.87808	standard
7.60221	0.285778	standard
7.61726	0.242873	standard
7.65941	0.0468081	standard
7.72408	0.607019	standard
7.80902	0.345431	standard
7.82004	0.357156	standard
2.6217	0.403226	standard
2.63045	0.422857	standard
2.68185	0.678455	standard
2.69004	0.614733	standard
2.71427	0.405558	standard
2.723	0.338967	standard
2.75519	1.0	standard
2.88805	0.0268565	standard
2.95638	0.034142	standard
3.0925	0.734626	standard
3.12944	0.346784	standard
3.13999	0.329119	standard
3.1621	0.65829	standard
3.22186	0.414002	standard
7.275	0.131371	standard
7.29252	0.135819	standard
7.35139	0.329319	standard
7.36613	0.379156	standard
7.42796	0.446916	standard
7.44469	0.590164	standard
7.50447	0.760445	standard
7.52628	0.857424	standard
7.5352	0.79023	standard
7.59938	0.30283	standard
7.61146	0.291689	standard
7.68601	0.117543	standard
7.69638	0.124696	standard
7.72593	0.626096	standard
7.73274	0.606301	standard
7.80381	0.392913	standard
7.8136	0.396904	standard
2.63029	0.443949	standard
2.63674	0.459424	standard
2.68524	0.699678	standard
2.71252	0.415418	standard
2.72003	0.344957	standard
2.75021	1.00001	standard
2.91364	0.0204533	standard
2.91999	0.0217864	standard
2.93163	0.0266881	standard
3.09786	0.72865	standard
3.13157	0.354513	standard
3.14208	0.3445	standard
3.16024	0.677801	standard
3.21448	0.442956	standard
7.28577	0.144817	standard
7.30015	0.14981	standard
7.35574	0.363494	standard
7.36752	0.408571	standard
7.42564	0.426627	standard
7.43927	0.63469	standard
7.50408	0.739404	standard
7.53002	0.749577	standard
7.53888	0.702685	standard
7.59736	0.323155	standard
7.60725	0.336725	standard
7.67519	0.116309	standard
7.68348	0.114016	standard
7.72857	0.645139	standard
7.7354	0.615699	standard
7.79987	0.432399	standard
7.8084	0.4297	standard
2.66577	0.698158	standard
2.68763	0.497263	standard
2.69446	0.853429	standard
2.70524	0.46416	standard
2.72488	1.00015	standard
2.81804	0.00868567	standard
3.02854	0.00761003	standard
3.03233	0.00777302	standard
3.06344	0.0109831	standard
3.06727	0.0115724	standard
3.12099	0.670005	standard
3.12482	0.678672	standard
3.14156	0.375468	standard
3.15361	0.695048	standard
3.18196	0.531682	standard
3.23917	0.00874675	standard
3.24294	0.00823325	standard
7.33199	0.23353	standard
7.33528	0.238602	standard
7.36886	0.572269	standard
7.37147	0.585766	standard
7.40502	0.378916	standard
7.40845	0.399326	standard
7.45905	0.308847	standard
7.463	0.321785	standard
7.49822	0.670648	standard
7.50212	0.645586	standard
7.55378	0.482738	standard
7.55718	0.497524	standard
7.59306	0.532023	standard
7.62883	0.179277	standard
7.63228	0.176195	standard
7.74503	0.658189	standard
7.7484	0.643814	standard
7.78221	0.551403	standard
7.78558	0.546708	standard
2.67625	0.789392	standard
2.68982	0.552956	standard
2.6956	0.88682	standard
2.70283	0.545278	standard
2.71571	1.00001	standard
3.06814	0.0068041	standard
3.07084	0.00700904	standard
3.09134	0.0159591	standard
3.09398	0.0166933	standard
3.10945	0.027643	standard
3.11286	0.028242	standard
3.1321	0.641294	standard
3.14529	0.391889	standard
3.14882	0.551879	standard
3.15233	0.673105	standard
3.17154	0.548667	standard
3.21026	0.013695	standard
3.21294	0.013125	standard
7.3475	0.287365	standard
7.37199	0.662168	standard
7.39681	0.402179	standard
7.4684	0.378961	standard
7.47055	0.385402	standard
7.49462	0.623759	standard
7.49675	0.612922	standard
7.56375	0.43817	standard
7.56585	0.441477	standard
7.59012	0.587417	standard
7.61434	0.218973	standard
7.61649	0.21702	standard
7.75125	0.654116	standard
7.75344	0.653729	standard
7.77614	0.581626	standard
7.77833	0.578703	standard
2.68136	0.847137	standard
2.69179	0.551934	standard
2.69601	0.912217	standard
2.70093	0.546133	standard
2.71095	1.00001	standard
3.08799	0.0066939	standard
3.09003	0.00692036	standard
3.10534	0.0226103	standard
3.10738	0.0233868	standard
3.11897	0.0373154	standard
3.12147	0.0349849	standard
3.1368	0.577694	standard
3.14878	0.520114	standard
3.15114	0.525926	standard
3.15288	0.561722	standard
3.15538	0.563583	standard
3.16355	0.359928	standard
3.16629	0.460432	standard
3.17811	0.0445341	standard
3.18092	0.0378351	standard
3.18304	0.0319618	standard
3.19615	0.0194997	standard
3.19819	0.0188914	standard
7.35363	0.314712	standard
7.37206	0.705682	standard
7.39075	0.4024	standard
7.47283	0.415045	standard
7.47408	0.418327	standard
7.49246	0.600194	standard
7.49382	0.598206	standard
7.56925	0.412581	standard
7.5708	0.41433	standard
7.5891	0.611799	standard
7.60739	0.243765	standard
7.60894	0.24219	standard
7.7545	0.659011	standard
7.75605	0.660876	standard
7.77317	0.600169	standard
7.77479	0.598313	standard
2.68443	0.882908	standard
2.69616	0.976051	standard
2.69864	0.535017	standard
2.70812	1.00138	standard
3.0998	0.00621756	standard
3.10143	0.00646868	standard
3.11365	0.0307792	standard
3.11529	0.03158	standard
3.12476	0.0519251	standard
3.12649	0.0438633	standard
3.13685	0.356565	standard
3.13857	0.400023	standard
3.14074	0.39519	standard
3.14258	0.376819	standard
3.14802	0.54277	standard
3.14991	0.483291	standard
3.15329	0.507181	standard
3.15502	0.60063	standard
3.16029	0.355584	standard
3.16211	0.365733	standard
3.16454	0.362229	standard
3.16625	0.324152	standard
3.17595	0.0444216	standard
3.17776	0.0418089	standard
3.18779	0.0278954	standard
3.18942	0.0272182	standard
7.35744	0.336878	standard
7.37226	0.733973	standard
7.38712	0.410919	standard
7.47532	0.442205	standard
7.47615	0.444408	standard
7.49106	0.596528	standard
7.49189	0.59463	standard
7.57275	0.402141	standard
7.57392	0.403276	standard
7.58869	0.625074	standard
7.60325	0.258915	standard
7.60456	0.257362	standard
7.7564	0.655841	standard
7.75772	0.657462	standard
7.77138	0.614743	standard
7.77269	0.612969	standard
2.67513	0.016518	standard
2.68646	0.858573	standard
2.69172	0.239926	standard
2.69622	1.00048	standard
2.70104	0.241759	standard
2.70619	0.959074	standard
2.71762	0.0171586	standard
3.10759	0.00614317	standard
3.10899	0.00641105	standard
3.11916	0.0364778	standard
3.12057	0.0373123	standard
3.12862	0.0627221	standard
3.13847	0.323145	standard
3.13985	0.340573	standard
3.14333	0.34302	standard
3.14482	0.377735	standard
3.14803	0.542849	standard
3.15476	0.56705	standard
3.15794	0.367471	standard
3.15943	0.328355	standard
3.16316	0.323997	standard
3.16435	0.309364	standard
3.1727	0.0502078	standard
3.17409	0.0531357	standard
3.18241	0.0336772	standard
3.18382	0.0329587	standard
7.36001	0.328429	standard
7.37236	0.701771	standard
7.38473	0.386276	standard
7.47684	0.434392	standard
7.47758	0.435073	standard
7.49004	0.558821	standard
7.49078	0.560626	standard
7.57506	0.367338	standard
7.57614	0.368653	standard
7.58837	0.616719	standard
7.60054	0.258506	standard
7.60163	0.25723	standard
7.7578	0.645143	standard
7.7587	0.646477	standard
7.77029	0.613205	standard
7.7712	0.611615	standard
2.67804	0.0152555	standard
2.6879	0.752275	standard
2.69138	0.161563	standard
2.69621	1.00025	standard
2.70138	0.165015	standard
2.7048	0.824987	standard
2.7147	0.0155531	standard
3.1131	0.00542826	standard
3.11437	0.00568498	standard
3.12312	0.0380183	standard
3.12424	0.0387109	standard
3.13103	0.0661739	standard
3.13202	0.0649839	standard
3.13963	0.27095	standard
3.14079	0.278278	standard
3.14672	0.462328	standard
3.14795	0.476615	standard
3.1555	0.51127	standard
3.16204	0.263553	standard
3.16325	0.256022	standard
3.17145	0.0560787	standard
3.17864	0.0355087	standard
3.17976	0.034908	standard
7.36183	0.284329	standard
7.37241	0.619082	standard
7.38306	0.334572	standard
7.47809	0.388945	standard
7.47856	0.390653	standard
7.48918	0.472853	standard
7.48981	0.468115	standard
7.57681	0.308394	standard
7.57776	0.309459	standard
7.5882	0.537128	standard
7.59873	0.233536	standard
7.59954	0.232977	standard
7.75869	0.541511	standard
7.75955	0.543872	standard
7.76932	0.517574	standard
7.77028	0.51625	standard
2.67931	0.014159	standard
2.68849	0.675476	standard
2.69638	1.00001	standard
2.7043	0.740403	standard
2.71259	0.0170792	standard
3.11541	0.00504319	standard
3.11644	0.0052554	standard
3.12458	0.0359698	standard
3.12575	0.0366753	standard
3.13204	0.0662816	standard
3.13306	0.064851	standard
3.14012	0.245967	standard
3.14112	0.248399	standard
3.14728	0.50593	standard
3.15442	0.448328	standard
3.15553	0.537815	standard
3.16164	0.236916	standard
3.16277	0.230344	standard
3.16965	0.057065	standard
3.17038	0.0562802	standard
3.17715	0.0346366	standard
3.17818	0.0340887	standard
7.36258	0.259098	standard
7.37246	0.568035	standard
7.38242	0.303409	standard
7.47837	0.342262	standard
7.47902	0.343404	standard
7.48888	0.418533	standard
7.48952	0.41748	standard
7.5775	0.275227	standard
7.57837	0.276114	standard
7.58816	0.465742	standard
7.59792	0.208284	standard
7.59879	0.207403	standard
7.75901	0.479425	standard
7.75987	0.48029	standard
7.76902	0.469369	standard
7.76989	0.468468	standard
2.68029	0.0132614	standard
2.68899	0.624025	standard
2.69638	1.00001	standard
2.70381	0.68119	standard
2.71175	0.0158872	standard
3.11729	0.00472367	standard
3.11822	0.00491738	standard
3.12599	0.03651	standard
3.12692	0.0370705	standard
3.13294	0.0659758	standard
3.13397	0.0648374	standard
3.14039	0.219968	standard
3.14144	0.222743	standard
3.14763	0.51484	standard
3.15533	0.522786	standard
3.16134	0.217336	standard
3.1624	0.215363	standard
3.16879	0.0574583	standard
3.16972	0.0575025	standard
3.17586	0.0354769	standard
3.1768	0.0349696	standard
7.36321	0.244991	standard
7.37246	0.509341	standard
7.38182	0.271148	standard
7.47878	0.324857	standard
7.47921	0.322648	standard
7.48904	0.397236	standard
7.57823	0.261485	standard
7.57884	0.261516	standard
7.5881	0.435383	standard
7.59737	0.201041	standard
7.59797	0.200013	standard
7.7594	0.44514	standard
7.76017	0.4459	standard
7.76872	0.436326	standard
7.76949	0.435538	standard
2.68228	0.0147931	standard
2.68983	0.578892	standard
2.6964	1.00075	standard
2.70301	0.606159	standard
2.7104	0.0155108	standard
3.12043	0.00432476	standard
3.12132	0.00451702	standard
3.12815	0.0367114	standard
3.12902	0.0372591	standard
3.13448	0.0677631	standard
3.13534	0.0665573	standard
3.14111	0.20101	standard
3.14192	0.203248	standard
3.1476	0.446261	standard
3.14822	0.44555	standard
3.15446	0.451543	standard
3.15527	0.45122	standard
3.16089	0.206382	standard
3.16164	0.205963	standard
3.16735	0.0638635	standard
3.16822	0.0627188	standard
3.17366	0.035585	standard
3.17454	0.035069	standard
7.36424	0.223464	standard
7.37251	0.458833	standard
7.38079	0.243195	standard
7.47991	0.293226	standard
7.48821	0.349703	standard
7.48857	0.348865	standard
7.57916	0.2221	standard
7.57988	0.222793	standard
7.58807	0.393827	standard
7.59627	0.184093	standard
7.59677	0.183618	standard
7.76003	0.411802	standard
7.76054	0.412897	standard
7.76835	0.406866	standard
7.76886	0.405929	standard
2.68303	0.0150597	standard
2.69013	0.565313	standard
2.69639	1.00053	standard
2.70261	0.593899	standard
2.70968	0.0156344	standard
3.1217	0.00418113	standard
3.12262	0.00438865	standard
3.12914	0.0380024	standard
3.12991	0.0385114	standard
3.13506	0.068327	standard
3.13595	0.0670856	standard
3.14128	0.189999	standard
3.14215	0.193466	standard
3.14814	0.443925	standard
3.15461	0.446782	standard
3.16066	0.204517	standard
3.16138	0.202299	standard
3.16675	0.0658209	standard
3.1676	0.0650169	standard
3.17275	0.0357455	standard
3.17366	0.0351869	standard
7.36468	0.22688	standard
7.37252	0.450115	standard
7.38038	0.228914	standard
7.47965	0.281653	standard
7.48011	0.28126	standard
7.48799	0.327851	standard
7.48845	0.328488	standard
7.57966	0.218561	standard
7.58026	0.21915	standard
7.58794	0.371221	standard
7.59573	0.175954	standard
7.59633	0.175311	standard
7.76018	0.389833	standard
7.76078	0.390393	standard
7.76811	0.387853	standard
7.76871	0.386556	standard
2.68368	0.0156013	standard
2.69047	0.547537	standard
2.69642	1.00402	standard
2.70233	0.583679	standard
2.70909	0.0156451	standard
3.1229	0.00419034	standard
3.12371	0.00438396	standard
3.12992	0.0388042	standard
3.13072	0.0393621	standard
3.13566	0.0711968	standard
3.13644	0.0700633	standard
3.1415	0.188155	standard
3.14223	0.190932	standard
3.14729	0.317684	standard
3.14818	0.391854	standard
3.15449	0.394936	standard
3.15544	0.312065	standard
3.16044	0.200089	standard
3.16114	0.19443	standard
3.16626	0.0691024	standard
3.16707	0.0680845	standard
3.17196	0.0374737	standard
3.17276	0.0369432	standard
7.36508	0.221985	standard
7.37256	0.452158	standard
7.37997	0.22076	standard
7.48021	0.290179	standard
7.48776	0.324423	standard
7.48829	0.32607	standard
7.5801	0.222104	standard
7.58053	0.222619	standard
7.5879	0.385054	standard
7.59531	0.172533	standard
7.59595	0.171836	standard
7.76036	0.377711	standard
7.761	0.378321	standard
7.76795	0.397065	standard
7.76838	0.396656	standard
2.68482	0.0166315	standard
2.69102	0.55803	standard
2.69643	1.00445	standard
2.70183	0.577922	standard
2.70802	0.0166096	standard
3.12498	0.00433568	standard
3.1257	0.0045344	standard
3.1313	0.0415186	standard
3.13202	0.0420758	standard
3.13665	0.077244	standard
3.13722	0.0765169	standard
3.1419	0.185421	standard
3.14255	0.190227	standard
3.14708	0.296199	standard
3.1478	0.305527	standard
3.14927	0.193837	standard
3.15004	0.178613	standard
3.15264	0.180291	standard
3.15342	0.197998	standard
3.1549	0.307151	standard
3.15557	0.297796	standard
3.16012	0.195735	standard
3.16077	0.188111	standard
3.16545	0.076645	standard
3.1661	0.0756558	standard
3.17067	0.041334	standard
3.17138	0.0407986	standard
7.36578	0.216438	standard
7.37256	0.43899	standard
7.37934	0.228047	standard
7.48074	0.288779	standard
7.48748	0.33349	standard
7.48785	0.332991	standard
7.58073	0.213437	standard
7.58128	0.214041	standard
7.58795	0.380615	standard
7.59461	0.177888	standard
7.59516	0.177162	standard
7.76075	0.385131	standard
7.7613	0.385696	standard
7.76759	0.385697	standard
7.76814	0.385128	standard
2.68656	0.017817	standard
2.69186	0.566763	standard
2.69642	1.00641	standard
2.70093	0.576083	standard
2.70629	0.0177296	standard
3.12803	0.00442918	standard
3.12869	0.00466473	standard
3.13349	0.048772	standard
3.13399	0.0492601	standard
3.13822	0.085876	standard
3.14238	0.177829	standard
3.14296	0.183041	standard
3.1468	0.268884	standard
3.14745	0.269388	standard
3.15134	0.280568	standard
3.15541	0.27657	standard
3.15578	0.285843	standard
3.15972	0.189559	standard
3.16029	0.180411	standard
3.16414	0.0872329	standard
3.16473	0.0861862	standard
3.16856	0.0464839	standard
3.16922	0.0458472	standard
7.36682	0.219913	standard
7.3726	0.459691	standard
7.37831	0.227322	standard
7.48092	0.291744	standard
7.4812	0.29091	standard
7.48694	0.335594	standard
7.58185	0.219382	standard
7.58215	0.220675	standard
7.5879	0.375265	standard
7.59362	0.187209	standard
7.59396	0.187587	standard
7.76137	0.405579	standard
7.76167	0.405936	standard
7.76708	0.379589	standard
7.76757	0.379003	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Indanone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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