6-Methoxypyridine-3-carbothioamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03818
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8N2OS/c1-10-6-3-2-5(4-9-6)7(8)11/h2-4H,1H3,(H2,8,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
6-Methoxypyridine-3-carbothioamide	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	3.985	-14.0	-14.0	0	0	0
13	0	3.985	-14.0	0	0	0
14	0	0	3.985	0	0	0
15	0	0	0	8.227	9.684	2.84
16	0	0	0	0	6.945	0
17	0	0	0	0	0	8.659

Spectra

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

PPM	Amplitude	Peak Type
3.9851	1.0	standard
6.93709	0.16842	standard
6.95325	0.16842	standard
8.21695	0.0939504	standard
8.22159	0.0951412	standard
8.23311	0.0954879	standard
8.23765	0.0943211	standard
8.65714	0.185781	standard
8.66167	0.185781	standard
3.9851	1.0	standard
6.81375	0.136762	standard
7.05396	0.196594	standard
8.08131	0.101883	standard
8.14979	0.122864	standard
8.32178	0.0655731	standard
8.39026	0.096324	standard
8.62809	0.211302	standard
8.69635	0.159149	standard
3.9851	1.0	standard
6.85969	0.147386	standard
7.02053	0.18823	standard
8.12777	0.0987786	standard
8.17368	0.113947	standard
8.28862	0.0754741	standard
8.33455	0.0932413	standard
8.63767	0.201945	standard
8.68352	0.168571	standard
3.9851	1.0	standard
6.8819	0.152678	standard
7.00278	0.183536	standard
8.15177	0.0973804	standard
8.18629	0.109383	standard
8.27262	0.0804601	standard
8.30716	0.092824	standard
8.64282	0.197607	standard
8.67731	0.172914	standard
3.9851	1.0	standard
6.88919	0.154441	standard
6.99669	0.181927	standard
8.15993	0.0969154	standard
8.19068	0.107822	standard
8.26739	0.0821503	standard
8.29806	0.0928242	standard
8.64452	0.19615	standard
8.67525	0.174276	standard
3.9851	1.0	standard
6.89504	0.155901	standard
6.99173	0.180679	standard
8.16652	0.0966334	standard
8.19419	0.106644	standard
8.26318	0.0834766	standard
8.29085	0.0928445	standard
8.64598	0.195127	standard
8.67362	0.175491	standard
3.9851	1.0	standard
6.92053	0.162694	standard
6.96892	0.174085	standard
8.19655	0.095709	standard
8.21038	0.0999228	standard
8.24493	0.0898767	standard
8.25876	0.0933046	standard
8.65258	0.189182	standard
8.66641	0.181421	standard
3.9851	1.0	standard
6.92886	0.166809	standard
6.96108	0.170264	standard
8.2067	0.0947709	standard
8.21589	0.0967173	standard
8.23891	0.0938622	standard
8.24821	0.0934907	standard
8.65481	0.186003	standard
8.6641	0.184382	standard
3.9851	1.0	standard
6.93302	0.168416	standard
6.95722	0.168333	standard
8.21182	0.0941011	standard
8.21869	0.09535	standard
8.23601	0.0951207	standard
8.24298	0.0939505	standard
8.65598	0.185524	standard
8.66283	0.18545	standard
3.9851	1.0	standard
6.9354	0.168414	standard
6.95484	0.168414	standard
8.21488	0.0941324	standard
8.22039	0.0953069	standard
8.23421	0.0950248	standard
8.23982	0.0938317	standard
8.65665	0.185422	standard
8.66216	0.185422	standard
3.9851	1.0	standard
6.93709	0.168417	standard
6.95325	0.168127	standard
8.21695	0.0939485	standard
8.22159	0.0951382	standard
8.23311	0.0954544	standard
8.23765	0.0940288	standard
8.65714	0.185748	standard
8.66167	0.185488	standard
3.9851	1.0	standard
6.93828	0.168414	standard
6.95206	0.168437	standard
8.21843	0.0940128	standard
8.2224	0.0951941	standard
8.23221	0.0952173	standard
8.23617	0.0940158	standard
8.65742	0.185153	standard
8.66139	0.185174	standard
3.9851	1.0	standard
6.93867	0.168399	standard
6.95166	0.167877	standard
8.21902	0.0941259	standard
8.22269	0.0953069	standard
8.23191	0.0952526	standard
8.23558	0.0936028	standard
8.65752	0.18536	standard
8.66119	0.184894	standard
3.9851	1.0	standard
6.93917	0.168427	standard
6.95127	0.16839	standard
8.21951	0.0939509	standard
8.223	0.095144	standard
8.2316	0.0951399	standard
8.23509	0.0939142	standard
8.65761	0.185062	standard
8.6611	0.185029	standard
3.9851	1.0	standard
6.93976	0.168408	standard
6.95057	0.168295	standard
8.2204	0.0939605	standard
8.2235	0.0951687	standard
8.2311	0.0951575	standard
8.2342	0.0938477	standard
8.65781	0.185053	standard
8.6609	0.184953	standard
3.9851	1.0	standard
6.94006	0.168405	standard
6.95028	0.168356	standard
8.22079	0.0941457	standard
8.2237	0.0953388	standard
8.2309	0.0953446	standard
8.23381	0.0940887	standard
8.65791	0.185401	standard
8.66081	0.185357	standard
3.9851	1.0	standard
6.94036	0.168448	standard
6.94998	0.168448	standard
8.22109	0.0944485	standard
8.22379	0.0956075	standard
8.2307	0.0950291	standard
8.23351	0.0938307	standard
8.658	0.184836	standard
8.66081	0.184836	standard
3.9851	1.0	standard
6.94145	0.16843	standard
6.94889	0.16843	standard
8.22247	0.0940726	standard
8.2246	0.0952564	standard
8.2299	0.0952564	standard
8.23203	0.0940726	standard
8.65829	0.185301	standard
8.66042	0.185301	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-Methoxypyridine-3-carbothioamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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