Epichlorohydrin

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01605
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1
	Note 1	6,7?8,9
	Note 2	benzene 7.1577
	Note 3	35.37Cl isotope shifts?

Sample description:

Compound	Type	Concentration
epichlorohydrin	Solute	Saturated1
benzene	Solvent	100%
TMS	Reference	10mM

Show/Hide Spin System Matrix

Spin System Matrix

	6	7	10	8	9
6	2.844	-11.392	4.998	0	0
7	0	2.854	5.871	0	0
10	0	0	2.588	4.016	2.377
8	0	0	0	2.111	-4.957
9	0	0	0	0	1.894

Spectra

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

PPM	Amplitude	Peak Type
1.88653	0.371119	standard
1.89128	0.385974	standard
1.89644	0.418927	standard
1.90118	0.405351	standard
2.1024	0.391981	standard
2.11051	0.480395	standard
2.11215	0.455967	standard
2.12029	0.35955	standard
2.57063	0.0946428	standard
2.57541	0.108591	standard
2.57878	0.132989	standard
2.5819	0.202985	standard
2.58637	0.197759	standard
2.58926	0.194194	standard
2.5936	0.206254	standard
2.59698	0.149532	standard
2.60032	0.126023	standard
2.6051	0.110827	standard
2.82007	0.032551	standard
2.8304	0.0484717	standard
2.84309	0.994618	standard
2.84423	1.00028	standard
2.85314	0.775987	standard
2.85581	0.766046	standard
2.86713	0.0407284	standard
2.87857	0.0378892	standard
1.78753	0.0957	standard
1.84307	0.135453	standard
1.90775	0.301551	standard
1.96591	0.356298	standard
2.01718	0.270719	standard
2.10525	0.302884	standard
2.22717	0.132018	standard
2.31188	0.0186131	standard
2.36152	0.052206	standard
2.42178	0.0426461	standard
2.46264	0.0751046	standard
2.51503	0.125749	standard
2.58194	0.10903	standard
2.6161	0.186572	standard
2.67514	0.206882	standard
2.70132	0.186874	standard
2.80276	1.0	standard
2.90052	0.305581	standard
2.95214	0.16202	standard
1.82565	0.144379	standard
1.86388	0.176133	standard
1.90738	0.31234	standard
1.94626	0.338377	standard
2.04473	0.272447	standard
2.1064	0.3351	standard
2.18859	0.175836	standard
2.43705	0.0500951	standard
2.47709	0.0477851	standard
2.51168	0.0847461	standard
2.53943	0.125487	standard
2.57776	0.112678	standard
2.61104	0.175234	standard
2.65064	0.16484	standard
2.67394	0.134337	standard
2.71201	0.123076	standard
2.81242	1.0	standard
2.8888	0.382271	standard
2.91114	0.298731	standard
1.84398	0.17118	standard
1.87305	0.199298	standard
1.90555	0.306637	standard
1.93486	0.321183	standard
2.05961	0.273249	standard
2.10755	0.343011	standard
2.11862	0.215476	standard
2.16918	0.194459	standard
2.47551	0.0515774	standard
2.50532	0.0524543	standard
2.53442	0.0918362	standard
2.55113	0.123005	standard
2.56159	0.101185	standard
2.58059	0.135145	standard
2.60852	0.176214	standard
2.63763	0.140544	standard
2.65647	0.116635	standard
2.68545	0.102771	standard
2.81984	1.0	standard
2.88076	0.449409	standard
2.89198	0.403613	standard
1.84992	0.179446	standard
1.87584	0.205084	standard
1.90473	0.302065	standard
1.93081	0.313719	standard
2.06482	0.271358	standard
2.10792	0.340729	standard
2.11776	0.22679	standard
2.16268	0.2004	standard
2.48829	0.0522311	standard
2.51478	0.0541463	standard
2.54158	0.0944781	standard
2.55512	0.122139	standard
2.56639	0.100904	standard
2.58199	0.134593	standard
2.60742	0.171566	standard
2.63291	0.132951	standard
2.64998	0.110716	standard
2.67593	0.0969311	standard
2.82258	1.00003	standard
2.87778	0.478318	standard
2.88604	0.444557	standard
1.85462	0.186437	standard
1.87801	0.209381	standard
1.90395	0.298858	standard
1.92749	0.308322	standard
2.06909	0.270066	standard
2.10821	0.339214	standard
2.11699	0.235916	standard
2.15745	0.204919	standard
2.4985	0.053028	standard
2.52238	0.0558658	standard
2.54713	0.0970372	standard
2.55842	0.122095	standard
2.56967	0.102257	standard
2.58289	0.130636	standard
2.60628	0.166749	standard
2.62892	0.127735	standard
2.64456	0.106447	standard
2.66801	0.092856	standard
2.82484	1.0	standard
2.87535	0.508595	standard
2.88133	0.48477	standard
1.875	0.218056	standard
1.88679	0.228539	standard
1.89972	0.278983	standard
1.91153	0.271628	standard
2.08944	0.253295	standard
2.10957	0.319718	standard
2.11367	0.269234	standard
2.13412	0.22044	standard
2.54388	0.0559548	standard
2.55584	0.0628567	standard
2.56422	0.0750578	standard
2.57271	0.122399	standard
2.58199	0.116289	standard
2.58429	0.120078	standard
2.58927	0.11423	standard
2.59242	0.114049	standard
2.59876	0.136798	standard
2.60373	0.113186	standard
2.60965	0.106229	standard
2.61791	0.0868318	standard
2.62977	0.0768157	standard
2.83611	1.00002	standard
2.86301	0.641547	standard
1.88148	0.235248	standard
1.88939	0.245367	standard
1.89803	0.281336	standard
1.90588	0.272471	standard
2.0966	0.258591	standard
2.11012	0.324106	standard
2.11279	0.291267	standard
2.12644	0.23323	standard
2.55884	0.0606214	standard
2.56681	0.069403	standard
2.57233	0.081723	standard
2.57765	0.130371	standard
2.58524	0.126649	standard
2.59052	0.125594	standard
2.59555	0.135143	standard
2.59683	0.135646	standard
2.60267	0.104014	standard
2.60822	0.0851456	standard
2.6162	0.074862	standard
2.8021	0.00971901	standard
2.81931	0.0197491	standard
2.8402	1.0	standard
2.85755	0.621156	standard
2.85894	0.61751	standard
2.87813	0.0159391	standard
2.8974	0.0121139	standard
1.88465	0.281277	standard
1.89058	0.292845	standard
1.89703	0.324392	standard
1.90296	0.314054	standard
2.10022	0.30095	standard
2.11039	0.376174	standard
2.11233	0.350656	standard
2.12257	0.275351	standard
2.56617	0.0726996	standard
2.57215	0.0831159	standard
2.57633	0.0985991	standard
2.58026	0.152172	standard
2.58587	0.150159	standard
2.58973	0.151911	standard
2.59374	0.153664	standard
2.59507	0.160068	standard
2.59915	0.117901	standard
2.60328	0.0972453	standard
2.60926	0.0852394	standard
2.81333	0.0175014	standard
2.82627	0.0296113	standard
2.84233	1.00038	standard
2.85483	0.651833	standard
2.85698	0.645985	standard
2.87124	0.0242952	standard
2.88561	0.0210863	standard
1.88658	0.370884	standard
1.89128	0.386381	standard
1.89644	0.419012	standard
1.90118	0.405412	standard
2.10245	0.392949	standard
2.11051	0.480502	standard
2.11215	0.456036	standard
2.12029	0.359616	standard
2.57063	0.0946547	standard
2.57541	0.108596	standard
2.57878	0.132986	standard
2.5819	0.202975	standard
2.58637	0.197744	standard
2.58926	0.194176	standard
2.5936	0.206238	standard
2.59698	0.149524	standard
2.60032	0.126024	standard
2.6051	0.110835	standard
2.82007	0.03257	standard
2.8304	0.0484886	standard
2.84309	0.994612	standard
2.84423	1.00027	standard
2.85314	0.776045	standard
2.85581	0.766107	standard
2.86713	0.0407424	standard
2.87857	0.0379102	standard
1.88782	0.43999	standard
1.89177	0.459355	standard
1.89604	0.489621	standard
1.89999	0.471388	standard
2.10384	0.458217	standard
2.11069	0.563029	standard
2.11203	0.541707	standard
2.11881	0.428049	standard
2.5735	0.112642	standard
2.57748	0.128764	standard
2.58035	0.158056	standard
2.58286	0.236423	standard
2.58659	0.234006	standard
2.58913	0.227637	standard
2.59272	0.241157	standard
2.59551	0.174876	standard
2.59824	0.147002	standard
2.60223	0.128643	standard
2.82453	0.0512708	standard
2.83307	0.06975	standard
2.84353	0.991653	standard
2.84549	1.00147	standard
2.85211	0.866622	standard
2.85505	0.852206	standard
2.86447	0.0600148	standard
2.87401	0.0579511	standard
1.88871	0.481132	standard
1.89207	0.498435	standard
1.89584	0.52493	standard
1.8992	0.508607	standard
2.10493	0.49203	standard
2.11079	0.61994	standard
2.11183	0.602204	standard
2.11772	0.465419	standard
2.57558	0.123224	standard
2.57897	0.140711	standard
2.58142	0.17233	standard
2.58381	0.25393	standard
2.58695	0.241779	standard
2.5889	0.242866	standard
2.58926	0.242487	standard
2.59198	0.26127	standard
2.59442	0.188002	standard
2.59686	0.156658	standard
2.60025	0.137972	standard
2.8276	0.0706055	standard
2.83495	0.0901586	standard
2.84389	0.984223	standard
2.84632	1.00045	standard
2.85121	0.904952	standard
2.85446	0.88364	standard
2.86259	0.0790171	standard
2.87076	0.0776878	standard
1.88911	0.49306	standard
1.89227	0.51239	standard
1.89564	0.537762	standard
1.89881	0.519463	standard
2.10532	0.502571	standard
2.11077	0.619448	standard
2.11186	0.601237	standard
2.11732	0.476954	standard
2.57647	0.126494	standard
2.57966	0.145031	standard
2.58191	0.177207	standard
2.58405	0.259071	standard
2.58703	0.2519	standard
2.58895	0.252988	standard
2.59185	0.26539	standard
2.59403	0.192201	standard
2.59626	0.160294	standard
2.59945	0.140567	standard
2.82889	0.0802154	standard
2.83574	0.0999478	standard
2.84408	0.980964	standard
2.84663	1.0002	standard
2.85091	0.913278	standard
2.85432	0.884421	standard
2.8618	0.0886512	standard
2.86955	0.0875698	standard
1.8894	0.505514	standard
1.89237	0.525105	standard
1.89554	0.54964	standard
1.89851	0.531036	standard
2.10572	0.513819	standard
2.11089	0.655928	standard
2.11174	0.640105	standard
2.11692	0.489073	standard
2.57716	0.12987	standard
2.58015	0.148463	standard
2.5823	0.18245	standard
2.58419	0.267043	standard
2.58699	0.264161	standard
2.58875	0.254191	standard
2.58911	0.253277	standard
2.59149	0.271126	standard
2.59364	0.195567	standard
2.59577	0.162864	standard
2.59876	0.143318	standard
2.82998	0.0903644	standard
2.83633	0.110012	standard
2.84417	0.973946	standard
2.84703	1.00003	standard
2.85061	0.927166	standard
2.85417	0.895516	standard
2.86121	0.0985062	standard
2.86836	0.0978338	standard
1.8899	0.515945	standard
1.89257	0.535273	standard
1.89544	0.559462	standard
1.89801	0.541451	standard
2.10632	0.522565	standard
2.11085	0.641809	standard
2.11178	0.625477	standard
2.11633	0.499836	standard
2.57835	0.13297	standard
2.58105	0.152847	standard
2.58287	0.183745	standard
2.58481	0.272662	standard
2.5872	0.261031	standard
2.58855	0.25158	standard
2.58914	0.249909	standard
2.5911	0.278152	standard
2.59306	0.196709	standard
2.59488	0.166095	standard
2.59757	0.145173	standard
2.83176	0.108973	standard
2.83742	0.128246	standard
2.84436	0.955252	standard
2.84754	1.00004	standard
2.85	0.940547	standard
2.85388	0.888604	standard
2.86022	0.116141	standard
2.86658	0.116139	standard
1.89009	0.517315	standard
1.89267	0.537463	standard
1.89534	0.560596	standard
1.89782	0.541786	standard
2.10661	0.524156	standard
2.11086	0.652198	standard
2.11168	0.637009	standard
2.11603	0.501781	standard
2.57885	0.133423	standard
2.58144	0.153744	standard
2.58317	0.185971	standard
2.58506	0.276821	standard
2.58702	0.255116	standard
2.58736	0.259186	standard
2.58857	0.259827	standard
2.58894	0.256667	standard
2.59083	0.283777	standard
2.59276	0.198435	standard
2.59448	0.166382	standard
2.59708	0.145019	standard
2.83246	0.117645	standard
2.83782	0.136367	standard
2.84446	0.943061	standard
2.84774	1.00017	standard
2.8498	0.945914	standard
2.85378	0.880887	standard
2.85973	0.124757	standard
2.86578	0.124635	standard
1.89029	0.513983	standard
1.89267	0.533078	standard
1.89525	0.553456	standard
1.89762	0.535154	standard
2.10681	0.517697	standard
2.11096	0.65683	standard
2.11167	0.643451	standard
2.11583	0.497175	standard
2.57934	0.135382	standard
2.58174	0.155921	standard
2.58337	0.1887	standard
2.58516	0.269335	standard
2.5869	0.247374	standard
2.58737	0.249531	standard
2.58856	0.249788	standard
2.58903	0.248433	standard
2.59074	0.27255	standard
2.59256	0.194939	standard
2.59419	0.162256	standard
2.59658	0.141187	standard
2.83315	0.120417	standard
2.83821	0.142568	standard
2.84456	0.918611	standard
2.84805	1.00081	standard
2.8496	0.968485	standard
2.85378	0.861767	standard
2.85933	0.131728	standard
2.86509	0.129446	standard
1.89069	0.475678	standard
1.89286	0.494035	standard
1.89515	0.503299	standard
1.89732	0.485286	standard
2.10721	0.46973	standard
2.11094	0.579524	standard
2.1117	0.573017	standard
2.11534	0.461057	standard
2.58014	0.126432	standard
2.58233	0.144759	standard
2.58386	0.175626	standard
2.5854	0.245774	standard
2.58693	0.225664	standard
2.58754	0.229494	standard
2.58838	0.228701	standard
2.58897	0.222945	standard
2.59039	0.253186	standard
2.59109	0.221477	standard
2.59204	0.1838	standard
2.59359	0.14797	standard
2.59579	0.129016	standard
2.83424	0.125091	standard
2.83891	0.144565	standard
2.84466	0.819867	standard
2.84839	1.00269	standard
2.84915	0.984371	standard
2.85358	0.773398	standard
2.85874	0.134516	standard
2.864	0.136167	standard
1.89118	0.389062	standard
1.89296	0.402636	standard
1.89495	0.400948	standard
1.89683	0.386924	standard
2.1078	0.375018	standard
2.11105	0.478132	standard
2.1116	0.478261	standard
2.11474	0.375678	standard
2.58132	0.101829	standard
2.58322	0.117703	standard
2.58443	0.139426	standard
2.58581	0.198235	standard
2.58713	0.177379	standard
2.58765	0.182986	standard
2.58845	0.191307	standard
2.59001	0.205344	standard
2.59147	0.143	standard
2.59281	0.116584	standard
2.5946	0.10245	standard
2.83593	0.124707	standard
2.8399	0.137575	standard
2.84476	0.626404	standard
2.84883	1.00002	standard
2.85348	0.600925	standard
2.85775	0.130546	standard
2.86221	0.132278	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Epichlorohydrin

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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