2-(Pyridin-2-ylsulfinyl)acetonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03841
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H6N2OS/c8-4-6-11(10)7-3-1-2-5-9-7/h1-3,5H,6H2/t11-/m0/s1
	Note 1	13,15?12,14

Sample description:

Compound	Type	Concentration
2-(Pyridin-2-ylsulfinyl)acetonitrile	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

	12	13	14	15	16	17
12	8.209	7.269	8.008	0	0	0
13	0	7.694	0	5.653	0	0
14	0	0	8.028	0	0	0
15	0	0	0	8.714	0	0
16	0	0	0	0	2.673	11.93
17	0	0	0	0	0	2.686

Spectra

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

PPM	Amplitude	Peak Type
2.6581	0.0875352	standard
2.67813	1.0	standard
2.68179	1.0	standard
2.70181	0.0875352	standard
7.68288	0.242777	standard
7.69257	0.312789	standard
7.69472	0.319297	standard
7.70438	0.25262	standard
8.0208	0.442734	standard
8.03418	0.510689	standard
8.19656	0.266625	standard
8.20919	0.423065	standard
8.22194	0.222436	standard
8.70896	0.483525	standard
8.71836	0.483525	standard
2.67996	1.0	standard
7.53741	0.0646001	standard
7.67439	0.162887	standard
7.8315	0.157402	standard
7.90162	0.119204	standard
8.0922	0.575973	standard
8.24996	0.15723	standard
8.44323	0.04532	standard
8.65066	0.288012	standard
8.78658	0.22332	standard
2.67996	1.00001	standard
7.58363	0.0865224	standard
7.68575	0.190103	standard
7.78619	0.152757	standard
7.87127	0.0219251	standard
7.94507	0.109959	standard
8.07022	0.3863	standard
8.11671	0.305971	standard
8.22832	0.175099	standard
8.35875	0.0563241	standard
8.6695	0.281679	standard
8.7621	0.236769	standard
2.67996	1.00002	standard
7.61104	0.0994081	standard
7.69136	0.186509	standard
7.76608	0.154485	standard
7.86443	0.00977912	standard
7.96624	0.130365	standard
8.06391	0.363887	standard
8.13374	0.243254	standard
8.22034	0.186584	standard
8.31818	0.0674992	standard
8.67987	0.275797	standard
8.74981	0.242976	standard
2.67996	1.00002	standard
7.62027	0.103293	standard
7.69329	0.183458	standard
7.75904	0.153685	standard
7.97372	0.140349	standard
8.06125	0.355903	standard
8.14005	0.228385	standard
8.2182	0.191242	standard
8.30501	0.0720344	standard
8.68346	0.273761	standard
8.74573	0.244793	standard
2.67996	1.00002	standard
7.62761	0.106702	standard
7.69442	0.182036	standard
7.75318	0.152611	standard
7.97973	0.150364	standard
8.05888	0.348994	standard
8.14547	0.217304	standard
8.21654	0.19526	standard
8.29461	0.0760279	standard
8.68633	0.272493	standard
8.74246	0.246266	standard
2.6201	0.013039	standard
2.67996	1.00009	standard
2.7398	0.013039	standard
7.66085	0.12525	standard
7.69015	0.173738	standard
7.69591	0.181427	standard
7.72493	0.149073	standard
8.00559	0.208255	standard
8.04553	0.318759	standard
8.17386	0.175969	standard
8.21111	0.221678	standard
8.24969	0.101543	standard
8.69975	0.272151	standard
8.72792	0.261029	standard
2.63929	0.0214235	standard
2.67996	1.00013	standard
2.72063	0.0214235	standard
7.67194	0.142255	standard
7.69139	0.186811	standard
7.69553	0.19536	standard
7.71478	0.15547	standard
8.01341	0.245925	standard
8.04008	0.326997	standard
8.18486	0.17546	standard
8.20997	0.247079	standard
8.23556	0.121152	standard
8.7043	0.290022	standard
8.72312	0.29002	standard
2.64882	0.0366042	standard
2.67996	1.00003	standard
2.71109	0.0366042	standard
7.67743	0.172338	standard
7.69199	0.223942	standard
7.69514	0.230506	standard
7.70963	0.182455	standard
8.01718	0.304876	standard
8.03721	0.37762	standard
8.19061	0.199216	standard
8.20947	0.294329	standard
8.22868	0.152282	standard
8.70658	0.345927	standard
8.72074	0.345926	standard
2.65445	0.0605063	standard
2.67863	1.00001	standard
2.68129	1.00001	standard
2.70547	0.0605063	standard
7.6807	0.212932	standard
7.69233	0.274522	standard
7.69493	0.281147	standard
7.70646	0.223203	standard
8.01941	0.383833	standard
8.03537	0.455523	standard
8.19418	0.23875	standard
8.2093	0.36846	standard
8.22461	0.192308	standard
8.70802	0.425347	standard
8.71925	0.425602	standard
2.6581	0.0875332	standard
2.67813	1.0	standard
2.68179	1.0	standard
2.70181	0.0875332	standard
7.68288	0.242776	standard
7.69257	0.31279	standard
7.69472	0.319297	standard
7.70438	0.252619	standard
8.0208	0.442731	standard
8.03418	0.510686	standard
8.19656	0.266624	standard
8.20919	0.423064	standard
8.22194	0.222435	standard
8.70896	0.483523	standard
8.71836	0.483522	standard
2.66068	0.11586	standard
2.67777	1.00068	standard
2.68215	1.00068	standard
2.69924	0.11586	standard
7.68447	0.267609	standard
7.69271	0.339327	standard
7.69461	0.341548	standard
7.70289	0.271419	standard
8.02184	0.485376	standard
8.03329	0.549196	standard
8.19824	0.283706	standard
8.20914	0.451782	standard
8.22005	0.247859	standard
8.70965	0.525272	standard
8.71767	0.525271	standard
2.66177	0.129799	standard
2.67765	1.00038	standard
2.68226	1.00037	standard
2.69825	0.129682	standard
7.68506	0.276301	standard
7.69279	0.350373	standard
7.69457	0.350374	standard
7.7023	0.276302	standard
8.02229	0.501712	standard
8.03289	0.562412	standard
8.19894	0.287745	standard
8.20909	0.468705	standard
8.21936	0.256937	standard
8.70985	0.539762	standard
8.71737	0.539762	standard
2.66256	0.143619	standard
2.67755	1.00021	standard
2.68237	1.00021	standard
2.69736	0.143619	standard
7.68565	0.283261	standard
7.69289	0.363113	standard
7.69447	0.363113	standard
7.7017	0.283262	standard
8.02258	0.515854	standard
8.0326	0.57418	standard
8.19953	0.29378	standard
8.20906	0.484751	standard
8.21867	0.264188	standard
8.71015	0.553138	standard
8.71718	0.553137	standard
2.66404	0.17209	standard
2.67724	1.00006	standard
2.68268	1.00006	standard
2.69587	0.17209	standard
7.68655	0.29603	standard
7.69296	0.37769	standard
7.69439	0.377638	standard
7.70086	0.295269	standard
8.02318	0.544425	standard
8.0321	0.594593	standard
8.20062	0.30434	standard
8.20902	0.506711	standard
8.21757	0.278671	standard
8.71054	0.57813	standard
8.71678	0.578132	standard
2.66464	0.185772	standard
2.67714	1.00003	standard
2.68278	1.00003	standard
2.69528	0.185772	standard
7.68694	0.301059	standard
7.69305	0.38463	standard
7.6944	0.38463	standard
7.70051	0.30106	standard
8.02343	0.554059	standard
8.0318	0.603887	standard
8.20102	0.308891	standard
8.20902	0.50915	standard
8.21708	0.284231	standard
8.71064	0.588027	standard
8.71658	0.588029	standard
2.66513	0.199262	standard
2.67704	1.00002	standard
2.68288	1.00002	standard
2.69478	0.199262	standard
7.68724	0.305929	standard
7.69305	0.392148	standard
7.69431	0.392148	standard
7.70012	0.305929	standard
8.02367	0.56541	standard
8.0316	0.612537	standard
8.20142	0.31326	standard
8.20901	0.510662	standard
8.21668	0.289339	standard
8.71084	0.597489	standard
8.71648	0.597491	standard
2.66741	0.275913	standard
2.67654	1.0	standard
2.68338	1.0	standard
2.6925	0.275913	standard
7.68872	0.329932	standard
7.69319	0.415187	standard
7.69426	0.415373	standard
7.69863	0.330565	standard
8.02457	0.615507	standard
8.03071	0.655485	standard
8.2031	0.335067	standard
8.20899	0.577217	standard
8.2149	0.314792	standard
8.71143	0.644708	standard
8.71579	0.644708	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:

2-(Pyridin-2-ylsulfinyl)acetonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help