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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02796
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
	Note 1	17,18?21,22
	Note 2	20?19

Sample description:

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

	16	17	18	19	20	21	22
16	6.645	0	0	7.56	7.957	0	0
17	0	4.369	-14.0	0	0	6.604	6.604
18	0	0	4.369	0	0	6.604	6.604
19	0	0	0	7.977	0	0	0
20	0	0	0	0	8.088	0	0
21	0	0	0	0	0	3.042	-14.0
22	0	0	0	0	0	0	3.042

Spectra

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

PPM	Amplitude	Peak Type
3.03059	0.514303	standard
3.04159	1.00085	standard
3.05259	0.514303	standard
4.35761	0.514303	standard
4.3686	1.00085	standard
4.3796	0.514304	standard
6.6316	0.25402	standard
6.64453	0.477549	standard
6.65747	0.25402	standard
7.97121	0.498595	standard
7.98379	0.498643	standard
8.0816	0.497803	standard
8.09488	0.497745	standard
2.86921	0.408636	standard
3.03349	0.998647	standard
3.19509	0.688119	standard
4.21501	0.688194	standard
4.37668	1.0	standard
4.54092	0.408818	standard
6.43823	0.230634	standard
6.63114	0.545579	standard
6.82413	0.390139	standard
7.89013	0.709669	standard
7.99655	0.744556	standard
8.07692	0.591624	standard
8.19425	0.537776	standard
2.9277	0.440814	standard
3.03728	0.998531	standard
3.14664	0.613791	standard
4.26346	0.613807	standard
4.37287	1.00001	standard
4.4825	0.440849	standard
6.50968	0.229678	standard
6.63858	0.511092	standard
6.76762	0.327398	standard
7.91755	0.603986	standard
8.03001	0.848978	standard
8.15744	0.50347	standard
2.95679	0.458374	standard
3.03913	0.999983	standard
3.1213	0.584279	standard
4.28879	0.584249	standard
4.37106	1.0	standard
4.45331	0.458461	standard
6.54447	0.232082	standard
6.64121	0.497329	standard
6.73807	0.303127	standard
7.93192	0.565675	standard
8.03645	0.800859	standard
8.13957	0.493408	standard
2.96643	0.463688	standard
3.03961	0.998427	standard
3.11278	0.575224	standard
4.29737	0.574425	standard
4.37054	1.0	standard
4.44366	0.463744	standard
6.55587	0.233088	standard
6.64196	0.492647	standard
6.72806	0.295909	standard
7.93682	0.554651	standard
8.02154	0.582572	standard
8.04479	0.632495	standard
8.13373	0.491211	standard
2.9741	0.468559	standard
3.04	0.998444	standard
3.10585	0.566938	standard
4.3043	0.567771	standard
4.37015	1.0	standard
4.43605	0.467848	standard
6.56499	0.234316	standard
6.6425	0.490211	standard
6.71993	0.290268	standard
7.94073	0.544569	standard
8.01652	0.531129	standard
8.04941	0.581481	standard
8.12908	0.488183	standard
3.00825	0.490385	standard
3.04122	0.998527	standard
3.07414	0.538838	standard
4.33596	0.538771	standard
4.36893	1.00003	standard
4.40189	0.489611	standard
6.60533	0.25185	standard
6.64408	0.4778	standard
6.68285	0.262194	standard
7.95881	0.50881	standard
7.99658	0.497201	standard
8.06861	0.506659	standard
8.10837	0.498095	standard
3.01945	0.50543	standard
3.04144	0.998704	standard
3.06343	0.521543	standard
4.34671	0.522309	standard
4.3687	1.00021	standard
4.3907	0.50617	standard
6.61851	0.254306	standard
6.64439	0.478133	standard
6.67026	0.25425	standard
7.96496	0.4997	standard
7.99014	0.499882	standard
8.07506	0.499314	standard
8.10162	0.498572	standard
3.02499	0.513874	standard
3.04154	0.999999	standard
3.05799	0.514131	standard
4.35211	0.513874	standard
4.36865	1.0	standard
4.3851	0.514134	standard
6.62515	0.254029	standard
6.64448	0.479518	standard
6.66391	0.253922	standard
7.96803	0.498788	standard
7.98697	0.498957	standard
8.07833	0.498258	standard
8.09825	0.497972	standard
3.02836	0.515951	standard
3.04154	0.998793	standard
3.05477	0.516695	standard
4.35538	0.515789	standard
4.3686	1.00059	standard
4.38178	0.516852	standard
6.62902	0.255201	standard
6.64458	0.481263	standard
6.66005	0.255303	standard
7.96992	0.50086	standard
7.98498	0.501244	standard
8.08031	0.499825	standard
8.09627	0.500236	standard
3.03059	0.51436	standard
3.04159	1.00085	standard
3.05259	0.51436	standard
4.35761	0.51436	standard
4.3686	1.00085	standard
4.3796	0.514361	standard
6.6316	0.25405	standard
6.64453	0.477661	standard
6.65747	0.25405	standard
7.97121	0.498678	standard
7.98379	0.49873	standard
8.0816	0.497887	standard
8.09488	0.497832	standard
3.03218	0.513248	standard
3.04159	0.998812	standard
3.051	0.513248	standard
4.35914	0.513841	standard
4.36856	1.0	standard
4.37797	0.513841	standard
6.63348	0.253515	standard
6.64458	0.476679	standard
6.65569	0.253515	standard
7.9721	0.497755	standard
7.9828	0.497787	standard
8.08259	0.496925	standard
8.09389	0.496891	standard
3.03277	0.513072	standard
3.04159	0.998632	standard
3.05036	0.513998	standard
4.35974	0.513754	standard
4.36856	1.0	standard
4.37732	0.513313	standard
6.63427	0.253648	standard
6.64458	0.473969	standard
6.65489	0.253648	standard
7.97239	0.497617	standard
7.98251	0.497643	standard
8.08299	0.496894	standard
8.09359	0.496866	standard
3.03332	0.513756	standard
3.04159	0.998442	standard
3.04981	0.513235	standard
4.36028	0.512975	standard
4.36856	1.0	standard
4.37678	0.514012	standard
6.63487	0.252899	standard
6.64463	0.478184	standard
6.6543	0.253551	standard
7.97269	0.497148	standard
7.98221	0.49748	standard
8.08328	0.496952	standard
8.0932	0.496826	standard
3.03426	0.51279	standard
3.04159	0.998024	standard
3.04892	0.512789	standard
4.36122	0.513776	standard
4.36856	1.0	standard
4.37589	0.513776	standard
6.63596	0.253533	standard
6.64458	0.481929	standard
6.65321	0.253525	standard
7.97329	0.497291	standard
7.98161	0.497699	standard
8.08378	0.49622	standard
8.0927	0.496607	standard
3.03466	0.512991	standard
3.04159	0.997796	standard
3.04853	0.51299	standard
4.36162	0.514091	standard
4.36856	1.0	standard
4.37549	0.514091	standard
6.63646	0.253524	standard
6.64458	0.480483	standard
6.65281	0.253548	standard
7.97348	0.497849	standard
7.98142	0.497862	standard
8.08408	0.497086	standard
8.0924	0.497073	standard
3.035	0.514034	standard
3.04159	0.997708	standard
3.04818	0.514033	standard
4.36192	0.513689	standard
4.36856	1.0	standard
4.37514	0.512785	standard
6.63685	0.253696	standard
6.64458	0.478752	standard
6.65232	0.253626	standard
7.97368	0.497772	standard
7.98122	0.497648	standard
8.08428	0.496971	standard
8.09221	0.496823	standard
3.03654	0.511636	standard
3.04164	1.0	standard
3.04669	0.514148	standard
4.36345	0.511636	standard
4.36856	1.0	standard
4.37361	0.514149	standard
6.63864	0.253563	standard
6.64463	0.479594	standard
6.65053	0.253828	standard
7.97458	0.497875	standard
7.98032	0.49788	standard
8.08517	0.496823	standard
8.09131	0.496818	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:

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

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help