Methyl 3-(4-chloroanilino)propanoate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05616
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12ClNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-5,12H,6-7H2,1H3
	Note 1	22,23?24,25
	Note 2	18,19?20.21

Sample description:

Compound	Type	Concentration
Methyl 3-(4-chloroanilino)propanoate	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	24	25
15	3.676	-14.0	-14.0	0	0	0	0	0	0	0	0
16	0	3.676	-14.0	0	0	0	0	0	0	0	0
17	0	0	3.676	0	0	0	0	0	0	0	0
18	0	0	0	7.247	1.5	7.444	0	0	0	0	0
19	0	0	0	0	7.247	0	7.444	0	0	0	0
20	0	0	0	0	0	6.787	1.5	0	0	0	0
21	0	0	0	0	0	0	6.787	0	0	0	0
22	0	0	0	0	0	0	0	2.663	15.91	7.204	7.204
23	0	0	0	0	0	0	0	0	2.663	7.204	7.204
24	0	0	0	0	0	0	0	0	0	3.407	-14.0
25	0	0	0	0	0	0	0	0	0	0	3.407

Spectra

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

PPM	Amplitude	Peak Type
2.65125	0.172502	standard
2.66324	0.338383	standard
2.67524	0.173835	standard
3.39525	0.173873	standard
3.40724	0.338431	standard
3.41923	0.172548	standard
3.67604	1.0	standard
6.78124	0.283872	standard
6.79349	0.289049	standard
7.24046	0.287572	standard
7.25283	0.282389	standard
2.44548	0.0650711	standard
2.48868	0.074477	standard
2.65905	0.229132	standard
2.82259	0.202349	standard
3.2482	0.205139	standard
3.4116	0.237064	standard
3.6759	1.0	standard
6.67639	0.180734	standard
6.86265	0.385118	standard
7.17137	0.385032	standard
7.3576	0.180637	standard
2.54192	0.095131	standard
2.65876	0.255208	standard
2.77263	0.19419	standard
3.29789	0.19579	standard
3.41175	0.258969	standard
3.52949	0.107565	standard
3.54065	0.106622	standard
3.67603	1.0	standard
6.71762	0.214765	standard
6.84101	0.355977	standard
7.19301	0.355897	standard
7.3164	0.214805	standard
2.56943	0.114076	standard
2.65912	0.280861	standard
2.74734	0.191987	standard
3.32325	0.193081	standard
3.41135	0.282885	standard
3.50125	0.11904	standard
3.67604	1.0	standard
6.73667	0.232009	standard
6.82898	0.33919	standard
7.205	0.339057	standard
7.29729	0.232168	standard
2.57991	0.121298	standard
2.65968	0.29121	standard
2.73857	0.191436	standard
3.33192	0.192334	standard
3.41084	0.292047	standard
3.49064	0.124781	standard
3.67604	1.0	standard
6.74278	0.238088	standard
6.82482	0.33341	standard
7.20917	0.333323	standard
7.29117	0.238054	standard
2.58844	0.127233	standard
2.6602	0.298768	standard
2.73156	0.190686	standard
3.33902	0.19148	standard
3.41028	0.300391	standard
3.48212	0.130189	standard
3.67604	1.0	standard
6.74763	0.242822	standard
6.82134	0.328914	standard
7.21261	0.328647	standard
7.28644	0.242596	standard
2.62654	0.153723	standard
2.66248	0.328662	standard
2.69843	0.185909	standard
3.37211	0.185607	standard
3.408	0.328989	standard
3.444	0.154666	standard
3.67604	1.0	standard
6.76829	0.264387	standard
6.80511	0.307707	standard
7.22889	0.30786	standard
7.2657	0.264244	standard
2.63897	0.163226	standard
2.66297	0.335049	standard
2.68693	0.179954	standard
3.38356	0.18005	standard
3.40756	0.33405	standard
3.43152	0.16343	standard
3.67604	1.0	standard
6.77485	0.270826	standard
6.79938	0.300612	standard
7.23458	0.300564	standard
7.2592	0.270771	standard
2.64516	0.168521	standard
2.66315	0.337037	standard
2.68113	0.176506	standard
3.3894	0.177193	standard
3.40736	0.33652	standard
3.42538	0.169168	standard
3.67604	1.0	standard
6.7781	0.275357	standard
6.79643	0.297775	standard
7.23752	0.296741	standard
7.25597	0.274394	standard
2.64883	0.171511	standard
2.6632	0.337663	standard
2.67761	0.17464	standard
3.39292	0.174223	standard
3.40729	0.337745	standard
3.42166	0.171575	standard
3.67604	1.0	standard
6.77996	0.277471	standard
6.79467	0.295407	standard
7.23928	0.294191	standard
7.254	0.277493	standard
2.65125	0.172503	standard
2.66324	0.338384	standard
2.67524	0.173835	standard
3.39525	0.173873	standard
3.40724	0.338431	standard
3.41923	0.172548	standard
3.67604	1.0	standard
6.78124	0.283872	standard
6.79349	0.28905	standard
7.24046	0.287573	standard
7.25283	0.282389	standard
2.65299	0.173517	standard
2.66329	0.339096	standard
2.67355	0.172979	standard
3.39693	0.172954	standard
3.40724	0.338013	standard
3.4175	0.173615	standard
3.67604	1.0	standard
6.78211	0.282747	standard
6.79261	0.288857	standard
7.24134	0.287177	standard
7.25184	0.284431	standard
2.65368	0.173495	standard
2.66329	0.339087	standard
2.67291	0.173494	standard
3.39763	0.172877	standard
3.40722	0.338372	standard
3.41681	0.173564	standard
3.67604	1.0	standard
6.78251	0.284394	standard
6.79232	0.288537	standard
7.24174	0.288571	standard
7.25155	0.28265	standard
2.65428	0.173442	standard
2.66329	0.338457	standard
2.67231	0.173442	standard
3.39822	0.17277	standard
3.40719	0.33876	standard
3.41621	0.173482	standard
3.67604	1.0	standard
6.78281	0.284196	standard
6.79202	0.288476	standard
7.24204	0.288095	standard
7.25126	0.282734	standard
2.65532	0.17378	standard
2.66329	0.338869	standard
2.67132	0.173366	standard
3.39921	0.173808	standard
3.40719	0.338944	standard
3.41522	0.173397	standard
3.67604	1.0	standard
6.78329	0.284745	standard
6.79154	0.285257	standard
7.24253	0.287514	standard
7.25066	0.286981	standard
2.65576	0.173458	standard
2.66329	0.338846	standard
2.67093	0.173296	standard
3.39966	0.17349	standard
3.40719	0.338928	standard
3.41477	0.173787	standard
3.67604	1.0	standard
6.78359	0.287746	standard
6.79134	0.285845	standard
7.24272	0.285887	standard
7.25047	0.285405	standard
2.65616	0.173445	standard
2.66329	0.338776	standard
2.67053	0.173273	standard
3.40001	0.173797	standard
3.40719	0.338776	standard
3.41443	0.173297	standard
3.67604	1.0	standard
6.78379	0.28585	standard
6.79114	0.284424	standard
7.24292	0.286718	standard
7.25027	0.286259	standard
2.65779	0.173709	standard
2.66334	0.339537	standard
2.66889	0.173709	standard
3.40164	0.173031	standard
3.40719	0.338179	standard
3.41274	0.173032	standard
3.67604	1.0	standard
6.78456	0.284025	standard
6.79025	0.287116	standard
7.2437	0.284717	standard
7.24939	0.287124	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:

Methyl 3-(4-chloroanilino)propanoate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help