3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03430
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H9F3N2OS/c10-9(11,12)6-2-1-4-14(8(6)15)5-3-7(13)16/h1-2,4H,3,5H2,(H2,13,16)
	Note 1	19,20?22,23
	Note 2	18?21
	Note 3	22,23 or 19,20 weak intensity (saturated)

Sample description:

Compound	Type	Concentration
3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide	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

	17	18	19	20	21	22	23
17	6.576	7.342	0	0	7.342	0	0
18	0	7.955	0	0	0	0	0
19	0	0	3.113	-14.0	0	6.72	6.72
20	0	0	0	3.113	0	6.72	6.72
21	0	0	0	0	8.046	0	0
22	0	0	0	0	0	4.464	-14.0
23	0	0	0	0	0	0	4.464

Spectra

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

PPM	Amplitude	Peak Type
3.10181	0.513755	standard
3.11301	1.00085	standard
3.1242	0.513755	standard
4.45312	0.513756	standard
4.46432	1.00085	standard
4.47552	0.513756	standard
6.56395	0.25526	standard
6.57615	0.49919	standard
6.58844	0.255117	standard
7.94889	0.499555	standard
7.96108	0.499647	standard
8.03974	0.499646	standard
8.05193	0.499555	standard
2.93759	0.407268	standard
3.10488	0.999856	standard
3.26925	0.687808	standard
4.30798	0.68789	standard
4.47245	1.0	standard
4.63961	0.407502	standard
6.38181	0.237226	standard
6.56441	0.572629	standard
6.74714	0.385622	standard
7.8699	0.720943	standard
7.96039	0.746278	standard
8.05166	0.601903	standard
8.14287	0.563785	standard
2.99707	0.440617	standard
3.10863	0.998486	standard
3.21989	0.613966	standard
4.35734	0.613992	standard
4.46865	1.0	standard
4.5802	0.44002	standard
6.44889	0.235023	standard
6.57099	0.534469	standard
6.69301	0.325272	standard
7.89666	0.609562	standard
7.98874	0.714223	standard
8.01652	0.645418	standard
8.10938	0.517659	standard
3.02672	0.438596	standard
3.1105	0.959234	standard
3.19416	0.560182	standard
4.38306	0.560158	standard
4.46683	0.959248	standard
4.55056	0.439345	standard
6.48169	0.226595	standard
6.57327	0.497897	standard
6.66486	0.289411	standard
7.91066	0.545356	standard
8.00182	1.00001	standard
8.09303	0.482251	standard
3.0365	0.463102	standard
3.11102	0.999996	standard
3.18544	0.574816	standard
4.39179	0.574781	standard
4.4663	1.00002	standard
4.54072	0.463189	standard
6.4924	0.237435	standard
6.57387	0.514851	standard
6.65535	0.294913	standard
7.91541	0.556567	standard
8.0022	0.881634	standard
8.08769	0.499698	standard
3.04437	0.468067	standard
3.11141	0.999994	standard
3.17845	0.567331	standard
4.39887	0.56735	standard
4.46591	1.00001	standard
4.53296	0.468091	standard
6.50102	0.237918	standard
6.57436	0.51217	standard
6.64761	0.28965	standard
7.91922	0.547082	standard
7.99402	0.631975	standard
8.00892	0.667566	standard
8.08339	0.497183	standard
3.07907	0.490553	standard
3.11263	1.00002	standard
3.14615	0.539083	standard
4.43108	0.53896	standard
4.46469	0.999992	standard
4.4982	0.489843	standard
6.53908	0.253728	standard
6.57575	0.502227	standard
6.61242	0.260059	standard
7.9368	0.507797	standard
7.97352	0.504729	standard
8.02775	0.511009	standard
8.06442	0.501564	standard
3.09047	0.504985	standard
3.11286	0.999258	standard
3.13525	0.521103	standard
4.44208	0.521162	standard
4.46444	1.00005	standard
4.48676	0.505138	standard
6.55156	0.255529	standard
6.57605	0.499817	standard
6.60043	0.255599	standard
7.94284	0.50088	standard
7.96723	0.50179	standard
8.0337	0.501486	standard
8.05818	0.500894	standard
3.09611	0.51324	standard
3.11296	0.999999	standard
3.1297	0.513485	standard
4.44752	0.51324	standard
4.46437	1.0	standard
4.48111	0.513488	standard
6.55781	0.255205	standard
6.57615	0.49894	standard
6.59448	0.255204	standard
7.94582	0.499822	standard
7.96415	0.500147	standard
8.03672	0.499824	standard
8.05511	0.499773	standard
3.09953	0.516291	standard
3.11296	0.998788	standard
3.12638	0.516293	standard
4.45089	0.515386	standard
4.46432	1.00059	standard
4.47775	0.515386	standard
6.56148	0.256455	standard
6.57615	0.501635	standard
6.59081	0.256214	standard
7.9476	0.501818	standard
7.96227	0.502212	standard
8.03855	0.501986	standard
8.05322	0.50205	standard
3.10181	0.514009	standard
3.11301	1.00085	standard
3.1242	0.514009	standard
4.45312	0.514009	standard
4.46432	1.00085	standard
4.47552	0.51401	standard
6.56395	0.255126	standard
6.57615	0.499165	standard
6.58844	0.255242	standard
7.94889	0.499812	standard
7.96108	0.499904	standard
8.03974	0.499904	standard
8.05193	0.499812	standard
3.10339	0.512641	standard
3.11301	0.998595	standard
3.12262	0.51264	standard
4.45471	0.512882	standard
4.46427	1.0	standard
4.47383	0.512882	standard
6.56574	0.254802	standard
6.57615	0.498384	standard
6.58665	0.25473	standard
7.94968	0.498521	standard
7.96019	0.498579	standard
8.04064	0.498578	standard
8.05114	0.498521	standard
3.10404	0.513309	standard
3.11301	0.998629	standard
3.12197	0.513309	standard
4.4553	0.512624	standard
4.46427	1.0	standard
4.47324	0.512624	standard
6.56643	0.254701	standard
6.57615	0.498426	standard
6.58596	0.254743	standard
7.95008	0.498534	standard
7.95989	0.49858	standard
8.04093	0.498101	standard
8.05075	0.498216	standard
3.10463	0.5136	standard
3.11301	0.998438	standard
3.12138	0.513599	standard
4.4559	0.512818	standard
4.46427	1.0	standard
4.47264	0.512818	standard
6.56703	0.254756	standard
6.57624	0.498504	standard
6.58536	0.254947	standard
7.95038	0.498767	standard
7.95949	0.498677	standard
8.04123	0.498617	standard
8.05045	0.498569	standard
3.10557	0.51276	standard
3.113	0.99802	standard
3.12049	0.513473	standard
4.45679	0.512481	standard
4.46427	1.0	standard
4.4717	0.513748	standard
6.56802	0.254723	standard
6.57624	0.49854	standard
6.58437	0.25494	standard
7.95087	0.498576	standard
7.959	0.498806	standard
8.04173	0.498593	standard
8.04995	0.498571	standard
3.10592	0.513182	standard
3.11301	0.997644	standard
3.12009	0.513182	standard
4.45719	0.512094	standard
4.46427	1.0	standard
4.47131	0.513491	standard
6.56851	0.254722	standard
6.57624	0.49828	standard
6.58398	0.254722	standard
7.95107	0.498403	standard
7.9588	0.498426	standard
8.04202	0.498426	standard
8.04975	0.498403	standard
3.10632	0.51355	standard
3.11301	0.997548	standard
3.11974	0.512017	standard
4.45753	0.51324	standard
4.46427	1.0	standard
4.47096	0.512321	standard
6.56891	0.254796	standard
6.57624	0.498395	standard
6.58358	0.254796	standard
7.95127	0.498507	standard
7.9586	0.498527	standard
8.04222	0.498526	standard
8.04956	0.498507	standard
3.10785	0.510863	standard
3.11305	0.999805	standard
3.11821	0.513353	standard
4.45912	0.513378	standard
4.46427	1.0	standard
4.46942	0.513378	standard
6.5706	0.254707	standard
6.57624	0.498251	standard
6.58189	0.254707	standard
7.95216	0.49832	standard
7.95781	0.498328	standard
8.04301	0.498318	standard
8.04866	0.497767	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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