5-Methyl-2-(methylthio)-6-propylpyrimidin-4-ol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02611
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H14N2OS/c1-4-5-7-6(2)8(12)11-9(10-7)13-3/h4-5H2,1-3H3,(H,10,11,12)
	Note 1	17,18,19?20,21,22

Sample description:

Compound	Type	Concentration
5-Methyl-2-(methylthio)-6-propylpyrimidin-4-ol	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

	14	15	16	17	18	19	20	21	22	23	24	25	26
14	0.921	-14.0	-14.0	0	0	0	0	0	0	7.674	7.674	0	0
15	0	0.921	-14.0	0	0	0	0	0	0	7.674	7.674	0	0
16	0	0	0.921	0	0	0	0	0	0	7.674	7.674	0	0
17	0	0	0	1.96	-14.0	-14.0	0	0	0	0	0	0	0
18	0	0	0	0	1.96	-14.0	0	0	0	0	0	0	0
19	0	0	0	0	0	1.96	0	0	0	0	0	0	0
20	0	0	0	0	0	0	2.551	-14.0	-14.0	0	0	0	0
21	0	0	0	0	0	0	0	2.551	-14.0	0	0	0	0
22	0	0	0	0	0	0	0	0	2.551	0	0	0	0
23	0	0	0	0	0	0	0	0	0	1.626	-14.0	8.633	8.633
24	0	0	0	0	0	0	0	0	0	0	1.626	8.633	8.633
25	0	0	0	0	0	0	0	0	0	0	0	2.583	-14.0
26	0	0	0	0	0	0	0	0	0	0	0	0	2.583

Spectra

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

PPM	Amplitude	Peak Type
0.908042	0.252666	standard
0.92083	0.505385	standard
0.9336	0.260058	standard
1.5922	0.0239628	standard
1.6054	0.0908951	standard
1.61918	0.172627	standard
1.63233	0.173654	standard
1.64612	0.0896578	standard
1.65926	0.0234168	standard
1.96001	0.998737	standard
2.55107	1.0	standard
2.56832	0.180739	standard
2.5827	0.338362	standard
2.59708	0.171584	standard
0.725094	0.0828381	standard
0.781977	0.076142	standard
0.917466	0.332767	standard
1.07102	0.234056	standard
1.18948	0.0640111	standard
1.3461	0.0758291	standard
1.36475	0.0757621	standard
1.53872	0.111109	standard
1.60279	0.0638391	standard
1.7176	0.099553	standard
1.75048	0.104819	standard
1.96002	0.951214	standard
2.39916	0.178023	standard
2.55203	1.0	standard
2.7848	0.0706531	standard
2.83558	0.0512551	standard
0.790193	0.113802	standard
0.917509	0.355719	standard
1.03155	0.247906	standard
1.31148	0.0344731	standard
1.432	0.0766171	standard
1.56487	0.123902	standard
1.69043	0.110562	standard
1.82689	0.084345	standard
1.95997	0.965854	standard
2.45436	0.190825	standard
2.55138	1.0	standard
2.7234	0.0894841	standard
0.822396	0.139089	standard
0.917619	0.384771	standard
1.00753	0.25198	standard
1.38366	0.029781	standard
1.47891	0.0776861	standard
1.57857	0.133937	standard
1.67699	0.124937	standard
1.7782	0.078682	standard
1.87928	0.043595	standard
1.96001	0.963047	standard
2.48365	0.201585	standard
2.55119	1.0	standard
2.58143	0.376186	standard
2.69221	0.109489	standard
0.833277	0.150523	standard
0.917746	0.398996	standard
0.99912	0.252425	standard
1.40898	0.0286584	standard
1.49508	0.0789971	standard
1.58361	0.137816	standard
1.67179	0.131067	standard
1.76175	0.079054	standard
1.84973	0.0313	standard
1.96001	0.965215	standard
2.49378	0.206361	standard
2.55115	1.0	standard
2.58336	0.36184	standard
2.68078	0.11753	standard
0.84205	0.159538	standard
0.917959	0.412132	standard
0.991968	0.254859	standard
1.42969	0.0278511	standard
1.50812	0.080185	standard
1.58792	0.142028	standard
1.66743	0.136193	standard
1.74846	0.079878	standard
1.827	0.02698	standard
1.96001	0.967557	standard
2.50212	0.21194	standard
2.55112	1.00002	standard
2.58412	0.354256	standard
2.67116	0.123512	standard
0.881735	0.206976	standard
0.919915	0.464565	standard
0.95808	0.257492	standard
1.52599	0.0247291	standard
1.56622	0.0866957	standard
1.60663	0.160726	standard
1.64637	0.154915	standard
1.6872	0.0837026	standard
1.7266	0.0220765	standard
1.96001	0.958958	standard
2.551	1.00005	standard
2.5835	0.3326	standard
2.62657	0.148985	standard
0.894945	0.213877	standard
0.920473	0.454053	standard
0.945996	0.244303	standard
1.55895	0.0228012	standard
1.58554	0.0836511	standard
1.61281	0.157057	standard
1.63926	0.153636	standard
1.66666	0.0801394	standard
1.69291	0.02098	standard
1.96001	0.913379	standard
2.55122	1.00013	standard
2.58303	0.312024	standard
2.61176	0.149812	standard
0.901509	0.241515	standard
0.920672	0.495224	standard
0.939832	0.262339	standard
1.57555	0.024362	standard
1.59542	0.0922253	standard
1.61596	0.171645	standard
1.63575	0.168435	standard
1.65632	0.0878109	standard
1.67611	0.0228314	standard
1.96001	0.987933	standard
2.55107	1.00001	standard
2.56109	0.227813	standard
2.58285	0.336334	standard
2.6044	0.166599	standard
0.905455	0.249044	standard
0.920771	0.50225	standard
0.936102	0.261577	standard
1.58551	0.0247019	standard
1.60136	0.0914364	standard
1.61787	0.171982	standard
1.63365	0.172528	standard
1.65017	0.0889529	standard
1.666	0.0227032	standard
1.96001	0.995959	standard
2.55107	1.0	standard
2.56547	0.190065	standard
2.58276	0.338132	standard
2.6	0.170514	standard
0.908042	0.252891	standard
0.92083	0.504943	standard
0.9336	0.259905	standard
1.5922	0.0239538	standard
1.60539	0.0912034	standard
1.61918	0.172579	standard
1.63233	0.173512	standard
1.64612	0.0895637	standard
1.65926	0.0234008	standard
1.96001	0.998379	standard
2.55107	1.0	standard
2.56832	0.180629	standard
2.5827	0.338633	standard
2.59708	0.171444	standard
0.909911	0.25668	standard
0.920838	0.505167	standard
0.931817	0.258165	standard
1.59696	0.0241583	standard
1.60828	0.0907791	standard
1.62008	0.172704	standard
1.63135	0.173958	standard
1.64319	0.090427	standard
1.65445	0.0232184	standard
1.96001	0.99772	standard
2.55107	1.0	standard
2.57036	0.176623	standard
2.5827	0.337308	standard
2.595	0.171673	standard
0.910653	0.256865	standard
0.920857	0.505777	standard
0.931071	0.258638	standard
1.59884	0.0241377	standard
1.60944	0.0910804	standard
1.62045	0.172461	standard
1.63097	0.174597	standard
1.64201	0.0910053	standard
1.65257	0.0232525	standard
1.96001	1.0	standard
2.55106	0.99988	standard
2.57115	0.175764	standard
2.58266	0.338439	standard
2.59418	0.172021	standard
0.911299	0.256256	standard
0.920888	0.506497	standard
0.930453	0.259117	standard
1.60053	0.0236452	standard
1.61041	0.0897909	standard
1.62078	0.171912	standard
1.63062	0.174732	standard
1.64099	0.0907717	standard
1.65088	0.0236544	standard
1.96001	0.997677	standard
2.55106	1.0	standard
2.57187	0.174382	standard
2.58266	0.338208	standard
2.59346	0.17199	standard
0.912368	0.256016	standard
0.920888	0.506541	standard
0.929363	0.259174	standard
1.6033	0.0236441	standard
1.61211	0.089731	standard
1.62132	0.173593	standard
1.6301	0.175123	standard
1.63927	0.0920438	standard
1.64806	0.0237274	standard
1.96001	0.999228	standard
2.55106	1.0	standard
2.57304	0.173785	standard
2.58266	0.338221	standard
2.59227	0.171964	standard
0.912809	0.258086	standard
0.920888	0.506738	standard
0.928967	0.258212	standard
1.60449	0.0236701	standard
1.61283	0.0905269	standard
1.62154	0.174035	standard
1.62984	0.17434	standard
1.63854	0.0916446	standard
1.64687	0.0237384	standard
1.96001	0.999751	standard
2.55106	1.0	standard
2.57353	0.173531	standard
2.58266	0.338084	standard
2.59178	0.17201	standard
0.913206	0.258163	standard
0.920888	0.506953	standard
0.92857	0.257903	standard
1.60558	0.0236762	standard
1.61346	0.0902012	standard
1.62175	0.174039	standard
1.62962	0.173061	standard
1.63791	0.0907818	standard
1.64583	0.0236613	standard
1.96001	0.999761	standard
2.55106	1.0	standard
2.57403	0.173131	standard
2.58266	0.337732	standard
2.59128	0.171705	standard
0.915014	0.258754	standard
0.920888	0.506288	standard
0.92681	0.258616	standard
1.61019	0.0237115	standard
1.61626	0.0895504	standard
1.62265	0.173604	standard
1.62871	0.172583	standard
1.63511	0.0903561	standard
1.64117	0.0236343	standard
1.96001	0.999821	standard
2.55106	1.0	standard
2.57601	0.171906	standard
2.58265	0.336846	standard
2.58925	0.172146	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Methyl-2-(methylthio)-6-propylpyrimidin-4-ol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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