2-(Methylthio)-4-(3-pyridyl)pyrimidine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02567
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H9N3S/c1-14-10-12-6-4-9(13-10)8-3-2-5-11-7-8/h2-7H,1H3
	Note 1	20?22
	Note 2	19?21

Sample description:

Compound	Type	Concentration
2-(Methylthio)-4-(3-pyridyl)pyrimidine	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
15	2.665	-14.0	-14.0	0	0	0	0	0	0
16	0	2.665	-14.0	0	0	0	0	0	0
17	0	0	2.665	0	0	0	0	0	0
18	0	0	0	7.634	6.816	0	6.816	0	0
19	0	0	0	0	8.51	0	1.467	0	1.468
20	0	0	0	0	0	8.652	0	5.69	0
21	0	0	0	0	0	0	8.691	0	0.4
22	0	0	0	0	0	0	0	7.693	0
23	0	0	0	0	0	0	0	0	9.183

Spectra

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

PPM	Amplitude	Peak Type
2.66543	1.0	standard
7.62237	0.0875227	standard
7.63367	0.170445	standard
7.64507	0.0876872	standard
7.68833	0.171961	standard
7.69784	0.171866	standard
8.50455	0.113902	standard
8.51582	0.113131	standard
8.64746	0.172185	standard
8.65697	0.172523	standard
8.68505	0.113981	standard
8.6865	0.114855	standard
8.69641	0.115308	standard
8.69782	0.11511	standard
9.18236	0.222821	standard
9.18375	0.221346	standard
2.66543	1.0	standard
7.45019	0.0669	standard
7.61789	0.308482	standard
7.76284	0.255468	standard
8.43253	0.143546	standard
8.59255	0.402455	standard
8.73075	0.201377	standard
9.1723	0.228291	standard
2.66543	1.0	standard
7.5141	0.0731166	standard
7.63435	0.261354	standard
7.73885	0.295291	standard
8.4566	0.131545	standard
8.60815	0.289472	standard
8.70213	0.191266	standard
8.73832	0.136195	standard
9.17581	0.225909	standard
9.18856	0.220737	standard
2.66543	1.0	standard
7.54509	0.076445	standard
7.63095	0.200361	standard
7.65537	0.196147	standard
7.72513	0.241268	standard
8.4694	0.12644	standard
8.55481	0.115019	standard
8.61878	0.222365	standard
8.64151	0.177632	standard
8.68874	0.193551	standard
8.72778	0.126988	standard
9.17761	0.224329	standard
9.18775	0.220387	standard
2.66543	1.0	standard
7.55528	0.0775696	standard
7.63124	0.190519	standard
7.6601	0.187785	standard
7.72276	0.214517	standard
8.4737	0.12471	standard
8.54946	0.111965	standard
8.62215	0.210533	standard
8.6484	0.167402	standard
8.66231	0.160932	standard
8.68422	0.198534	standard
8.72392	0.12437	standard
9.17825	0.224188	standard
9.18725	0.220609	standard
2.66543	1.0	standard
7.56335	0.078467	standard
7.6316	0.184769	standard
7.66373	0.184256	standard
7.70056	0.143996	standard
7.7203	0.201289	standard
8.47727	0.123538	standard
8.54533	0.110709	standard
8.62486	0.202814	standard
8.65362	0.163071	standard
8.68047	0.207532	standard
8.72076	0.122551	standard
9.1787	0.223659	standard
9.18693	0.220409	standard
2.66543	1.0	standard
7.59909	0.0825895	standard
7.63313	0.17259	standard
7.6678	0.122789	standard
7.67855	0.183519	standard
7.70714	0.178789	standard
8.4934	0.118171	standard
8.52743	0.110301	standard
8.63827	0.181187	standard
8.66769	0.239002	standard
8.70624	0.116588	standard
9.18107	0.221441	standard
9.18516	0.221689	standard
2.66543	1.0	standard
7.61078	0.084019	standard
7.63347	0.171181	standard
7.65618	0.0945984	standard
7.68357	0.173868	standard
7.70249	0.172636	standard
8.49892	0.116758	standard
8.52156	0.111017	standard
8.64281	0.173784	standard
8.66174	0.178647	standard
8.67858	0.125511	standard
8.68136	0.122429	standard
8.70131	0.115741	standard
8.70401	0.112713	standard
9.18162	0.221284	standard
9.18448	0.220517	standard
2.66543	1.0	standard
7.61663	0.0877077	standard
7.63357	0.17079	standard
7.65062	0.0885546	standard
7.68595	0.172542	standard
7.70021	0.172159	standard
8.50168	0.113661	standard
8.51869	0.113719	standard
8.64519	0.172909	standard
8.65935	0.174334	standard
8.6818	0.117552	standard
8.68394	0.116442	standard
8.69884	0.115858	standard
8.70098	0.114841	standard
9.18205	0.221287	standard
9.18417	0.221287	standard
2.66543	1.0	standard
7.62	0.0875305	standard
7.63367	0.170559	standard
7.64725	0.0879902	standard
7.68744	0.172243	standard
7.69873	0.172071	standard
8.50334	0.113729	standard
8.51702	0.113749	standard
8.64657	0.172434	standard
8.65796	0.173064	standard
8.68378	0.114694	standard
8.68559	0.115524	standard
8.69729	0.114903	standard
8.6991	0.113849	standard
9.18216	0.219886	standard
9.18396	0.219886	standard
2.66543	1.0	standard
7.62237	0.0875227	standard
7.63367	0.170445	standard
7.64507	0.0876872	standard
7.68833	0.171962	standard
7.69784	0.171866	standard
8.50455	0.113901	standard
8.51582	0.113132	standard
8.64746	0.172185	standard
8.65697	0.172523	standard
8.68505	0.113982	standard
8.6865	0.114856	standard
8.69641	0.11531	standard
8.69782	0.115111	standard
9.18236	0.222823	standard
9.18375	0.221348	standard
2.66543	1.0	standard
7.62396	0.0874576	standard
7.63367	0.170384	standard
7.64338	0.0875944	standard
7.68902	0.171895	standard
7.69714	0.171837	standard
8.50533	0.113825	standard
8.51503	0.113832	standard
8.64816	0.172077	standard
8.65627	0.17228	standard
8.68589	0.114123	standard
8.68722	0.114188	standard
8.6957	0.115419	standard
8.69683	0.114524	standard
9.18255	0.22179	standard
9.18367	0.22179	standard
2.66543	1.0	standard
7.62465	0.0874757	standard
7.63367	0.170356	standard
7.64279	0.0875113	standard
7.68932	0.17193	standard
7.69684	0.171884	standard
8.50563	0.113067	standard
8.51474	0.113991	standard
8.64845	0.172095	standard
8.65598	0.172256	standard
8.68628	0.113842	standard
8.68752	0.114829	standard
8.69537	0.114185	standard
8.69647	0.113253	standard
9.18253	0.223336	standard
9.18356	0.221512	standard
2.66543	1.0	standard
7.62525	0.0874907	standard
7.63367	0.170359	standard
7.64219	0.0874994	standard
7.68952	0.171801	standard
7.69665	0.171763	standard
8.50594	0.113612	standard
8.51444	0.113545	standard
8.64865	0.17195	standard
8.65578	0.172083	standard
8.68656	0.112931	standard
8.68774	0.113932	standard
8.69504	0.113796	standard
8.69622	0.112748	standard
9.18247	0.218543	standard
9.18365	0.218543	standard
2.66543	1.0	standard
7.62614	0.0873314	standard
7.63377	0.170283	standard
7.6413	0.0874835	standard
7.68991	0.171762	standard
7.69625	0.171735	standard
8.50637	0.113275	standard
8.51395	0.113441	standard
8.64905	0.171885	standard
8.65538	0.171976	standard
8.68719	0.113462	standard
8.68812	0.115532	standard
8.69466	0.115437	standard
8.69559	0.113339	standard
9.18259	0.222034	standard
9.18352	0.219751	standard
2.66543	1.0	standard
7.62654	0.0873173	standard
7.63377	0.170268	standard
7.6409	0.0874646	standard
7.69011	0.171689	standard
7.69615	0.171666	standard
8.50657	0.113551	standard
8.51375	0.113739	standard
8.64924	0.171962	standard
8.65518	0.172038	standard
8.68733	0.112895	standard
8.68835	0.113936	standard
8.69459	0.114516	standard
8.69542	0.114846	standard
9.18272	0.220377	standard
9.18353	0.222782	standard
2.66543	1.0	standard
7.62693	0.0873495	standard
7.63377	0.170296	standard
7.64051	0.0874947	standard
7.69031	0.171836	standard
7.69595	0.171818	standard
8.50672	0.113036	standard
8.51354	0.113038	standard
8.64934	0.171771	standard
8.65509	0.171838	standard
8.68755	0.113412	standard
8.68844	0.114361	standard
8.69435	0.114293	standard
8.69524	0.113321	standard
9.18267	0.219877	standard
9.18355	0.219877	standard
2.66543	1.0	standard
7.62852	0.0873235	standard
7.63377	0.170217	standard
7.63902	0.0873445	standard
7.6909	0.171756	standard
7.69526	0.171748	standard
8.5075	0.113187	standard
8.51275	0.114815	standard
8.65004	0.171822	standard
8.65439	0.17185	standard
8.68838	0.111328	standard
8.68918	0.112527	standard
8.69361	0.112497	standard
8.69441	0.111287	standard
9.18279	0.225067	standard
9.18333	0.225067	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(Methylthio)-4-(3-pyridyl)pyrimidine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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