N-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05920
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H10F3N3/c1-5(2)13-7-12-4-3-6(14-7)8(9,10)11/h3-5H,1-2H3,(H,12,13,14)
	Note 1	21?22

Sample description:

Compound	Type	Concentration
N-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine	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	1.221	-14.0	-14.0	0	0	0	0	0	6.835
16	0	1.221	-14.0	0	0	0	0	0	6.835
17	0	0	1.221	0	0	0	0	0	6.835
18	0	0	0	1.221	-14.0	-14.0	0	0	6.835
19	0	0	0	0	1.221	-14.0	0	0	6.835
20	0	0	0	0	0	1.221	0	0	6.835
21	0	0	0	0	0	0	6.997	5.52	0
22	0	0	0	0	0	0	0	8.509	0
23	0	0	0	0	0	0	0	0	4.047

Spectra

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

PPM	Amplitude	Peak Type
1.21505	1.00002	standard
1.22643	1.0	standard
4.01252	0.00649756	standard
4.02391	0.0318804	standard
4.03534	0.0761922	standard
4.04671	0.10018	standard
4.05805	0.0762938	standard
4.06943	0.0329418	standard
4.08077	0.00653089	standard
6.99254	0.164684	standard
7.00174	0.162761	standard
8.50424	0.16387	standard
8.51344	0.164088	standard
1.13351	0.881448	standard
1.30305	1.0	standard
3.5527	0.00905112	standard
3.71725	0.0362541	standard
3.88626	0.0678331	standard
4.05681	0.080732	standard
4.22736	0.0564911	standard
4.39866	0.0239561	standard
4.57214	0.00480112	standard
6.92516	0.146885	standard
7.06283	0.173027	standard
8.44315	0.172067	standard
8.58083	0.146968	standard
1.16285	0.931731	standard
1.27638	1.00001	standard
3.71298	0.00800313	standard
3.82477	0.0338171	standard
3.93848	0.069515	standard
4.05195	0.088736	standard
4.16584	0.0666511	standard
4.27963	0.0262041	standard
4.39429	0.00529212	standard
6.94988	0.155484	standard
7.04164	0.167153	standard
8.46434	0.167683	standard
8.5561	0.153804	standard
1.17749	0.956122	standard
1.26274	1.0	standard
3.79476	0.00758	standard
3.87945	0.033865	standard
3.96464	0.0706153	standard
4.0499	0.0924153	standard
4.13525	0.0711121	standard
4.22062	0.0288554	standard
4.30622	0.00559413	standard
6.96195	0.157934	standard
7.03075	0.162452	standard
8.47523	0.164085	standard
8.54403	0.158397	standard
1.18236	0.961397	standard
1.25814	1.00001	standard
3.82229	0.00742712	standard
3.89769	0.0331671	standard
3.97347	0.0712593	standard
4.04928	0.09346	standard
4.1252	0.0712981	standard
4.201	0.0292081	standard
4.27696	0.00567812	standard
6.96591	0.160889	standard
7.02708	0.162919	standard
8.4789	0.16455	standard
8.54007	0.160371	standard
1.18623	0.975142	standard
1.25446	1.00001	standard
3.84436	0.007326	standard
3.91239	0.032514	standard
3.98052	0.0699833	standard
4.04881	0.0945326	standard
4.11722	0.07251	standard
4.18558	0.0316301	standard
4.25365	0.00582413	standard
6.96908	0.161194	standard
7.02422	0.163353	standard
8.48177	0.162869	standard
8.5369	0.160325	standard
1.20359	0.996018	standard
1.23772	1.00001	standard
3.94486	0.00651113	standard
3.97889	0.0316196	standard
4.01308	0.0755105	standard
4.04721	0.0993987	standard
4.08138	0.0751213	standard
4.1155	0.0329099	standard
4.14962	0.00653422	standard
6.98323	0.163654	standard
7.01075	0.163458	standard
8.49523	0.163857	standard
8.52275	0.162296	standard
1.20933	0.99896	standard
1.23212	1.00012	standard
3.97864	0.00651405	standard
4.00138	0.0318483	standard
4.02409	0.0762656	standard
4.04689	0.0994473	standard
4.06969	0.0764848	standard
4.09239	0.0323444	standard
4.11515	0.00652406	standard
6.98789	0.165392	standard
7.0063	0.163184	standard
8.49968	0.163735	standard
8.5181	0.16456	standard
1.21221	1.00027	standard
1.22925	0.999713	standard
3.99558	0.00651289	standard
4.01265	0.0319853	standard
4.02968	0.0763169	standard
4.04674	0.100172	standard
4.06385	0.0757075	standard
4.08094	0.0322351	standard
4.09801	0.00651278	standard
6.99016	0.162966	standard
7.00402	0.163329	standard
8.50196	0.162403	standard
8.51572	0.163101	standard
1.21392	1.00002	standard
1.22757	1.0	standard
4.00579	0.00652952	standard
4.01937	0.0324526	standard
4.03307	0.0765899	standard
4.04671	0.100893	standard
4.06037	0.0757437	standard
4.07407	0.033084	standard
4.08771	0.00653264	standard
6.99165	0.16394	standard
7.00264	0.164053	standard
8.50335	0.163044	standard
8.51433	0.162531	standard
1.21505	0.998773	standard
1.22643	1.0	standard
4.01252	0.00650543	standard
4.02391	0.0322841	standard
4.03534	0.075411	standard
4.04671	0.101321	standard
4.05805	0.076925	standard
4.06943	0.0322818	standard
4.08077	0.00652356	standard
6.99254	0.163326	standard
7.00174	0.164349	standard
8.50424	0.164562	standard
8.51344	0.163692	standard
1.21587	1.00018	standard
1.22563	1.00003	standard
4.01737	0.00650449	standard
4.02719	0.0320843	standard
4.03693	0.0761891	standard
4.04668	0.100475	standard
4.05646	0.0762794	standard
4.06614	0.0331573	standard
4.07592	0.00653476	standard
6.99323	0.164017	standard
7.00105	0.162243	standard
8.50493	0.161994	standard
8.51275	0.162232	standard
1.21622	1.0	standard
1.22532	1.00026	standard
4.01936	0.00650957	standard
4.02847	0.0319276	standard
4.03752	0.0762505	standard
4.04668	0.100977	standard
4.05576	0.0761078	standard
4.06485	0.0330245	standard
4.07394	0.00653657	standard
6.99343	0.164459	standard
7.00075	0.165177	standard
8.50513	0.164151	standard
8.51255	0.16424	standard
1.2165	0.998245	standard
1.22504	1.00003	standard
4.02104	0.00650145	standard
4.02956	0.0320613	standard
4.03812	0.0761052	standard
4.04663	0.101039	standard
4.05517	0.0771314	standard
4.06376	0.0328517	standard
4.07225	0.00652567	standard
6.99373	0.164201	standard
7.00056	0.164132	standard
8.50543	0.162746	standard
8.51226	0.163459	standard
1.21693	0.99773	standard
1.22454	1.00001	standard
4.02391	0.00651041	standard
4.03145	0.0318024	standard
4.03907	0.0760396	standard
4.04663	0.101604	standard
4.05424	0.0757166	standard
4.06186	0.033118	standard
4.06938	0.00653871	standard
6.99402	0.162278	standard
7.00016	0.162522	standard
8.50582	0.163221	standard
8.51186	0.163459	standard
1.21716	0.998245	standard
1.22435	1.00001	standard
4.0251	0.00652047	standard
4.03224	0.0318856	standard
4.03947	0.076423	standard
4.04663	0.10201	standard
4.05384	0.0762108	standard
4.06099	0.0331875	standard
4.06819	0.00653365	standard
6.99422	0.163657	standard
7.00006	0.163283	standard
8.50592	0.16297	standard
8.51176	0.162478	standard
1.21731	0.998939	standard
1.22415	1.00001	standard
4.02619	0.00650638	standard
4.03302	0.0319763	standard
4.0398	0.0757972	standard
4.04663	0.100155	standard
4.05348	0.0763786	standard
4.06029	0.0328768	standard
4.0671	0.00652865	standard
6.99442	0.162895	standard
6.99986	0.163113	standard
8.50612	0.163783	standard
8.51156	0.162968	standard
1.2181	0.999712	standard
1.22335	1.00001	standard
4.03085	0.00650961	standard
4.03611	0.0325069	standard
4.04135	0.0754752	standard
4.04663	0.100612	standard
4.05186	0.076814	standard
4.05712	0.0328506	standard
4.06235	0.00653269	standard
6.99501	0.163826	standard
6.99927	0.162617	standard
8.50671	0.164006	standard
8.51097	0.163933	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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