Metoclopramide

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02049
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
	Note 1
	Note 2	38 @7.9 is multiplet (35/37 Cl isotope shifts?)

Sample description:

Compound	Type	Concentration
Metoclopramide	Solute	100mM
methanol	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	21	22	23	30	31	32	33	24	25	26	36	37	34	35	38	39	27	28	29
21	1.472	-12.5	-12.5	7.258	7.258	0	0	0	0	0	0	0	0	0	0	0	0	0	0
22	0	1.472	-12.5	7.258	7.258	0	0	0	0	0	0	0	0	0	0	0	0	0	0
23	0	0	1.472	7.258	7.258	0	0	0	0	0	0	0	0	0	0	0	0	0	0
30	0	0	0	3.397	-12.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0
31	0	0	0	0	3.397	0	0	0	0	0	0	0	0	0	0	0	0	0	0
32	0	0	0	0	0	3.397	-12.4	7.258	7.258	7.258	0	0	0	0	0	0	0	0	0
33	0	0	0	0	0	0	3.397	7.258	7.258	7.258	0	0	0	0	0	0	0	0	0
24	0	0	0	0	0	0	0	1.472	-12.5	-12.5	0	0	0	0	0	0	0	0	0
25	0	0	0	0	0	0	0	0	1.472	-12.5	0	0	0	0	0	0	0	0	0
26	0	0	0	0	0	0	0	0	0	1.472	0	0	0	0	0	0	0	0	0
36	0	0	0	0	0	0	0	0	0	0	3.454	-12.4	6.074	6.074	0	0	0	0	0
37	0	0	0	0	0	0	0	0	0	0	0	3.454	6.074	6.074	0	0	0	0	0
34	0	0	0	0	0	0	0	0	0	0	0	0	3.885	-12.4	0	0	0	0	0
35	0	0	0	0	0	0	0	0	0	0	0	0	0	3.885	0	0	0	0	0
38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.973	0.1	0	0	0
39	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.67	0	0	0
27	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.081	-11.5	-11.5
28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.081	-11.5
29	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.081

Spectra

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

PPM	Amplitude	Peak Type
1.45745	0.511476	standard
1.47197	1.0006	standard
1.48649	0.511476	standard
3.37552	0.175769	standard
3.38999	0.504343	standard
3.40451	0.504926	standard
3.41903	0.177871	standard
3.44168	0.16938	standard
3.45381	0.33578	standard
3.46594	0.180196	standard
3.87329	0.180028	standard
3.88539	0.333559	standard
3.8975	0.165524	standard
4.08131	0.983641	standard
6.66963	0.325474	standard
7.97323	0.325584	standard
1.28498	0.34461	standard
1.46473	0.853524	standard
1.64294	0.51109	standard
3.14048	0.190462	standard
3.31454	0.502486	standard
3.494	0.461307	standard
3.56143	0.311082	standard
3.6861	0.153623	standard
3.76258	0.265827	standard
3.88892	0.25006	standard
3.96819	0.128448	standard
4.08133	1.0	standard
6.66963	0.315016	standard
7.97323	0.314792	standard
1.34806	0.416808	standard
1.46837	0.953733	standard
1.58862	0.538039	standard
3.22226	0.197827	standard
3.34179	0.559181	standard
3.45853	0.635081	standard
3.54275	0.263498	standard
3.57849	0.182605	standard
3.79744	0.225382	standard
3.88854	0.254413	standard
3.98641	0.11339	standard
4.01038	0.123636	standard
4.08129	1.0	standard
6.66963	0.328942	standard
7.97323	0.328912	standard
1.37952	0.449364	standard
1.46993	0.981816	standard
1.56039	0.539643	standard
3.26467	0.196441	standard
3.35567	0.554584	standard
3.44633	0.71109	standard
3.52774	0.306204	standard
3.81696	0.212425	standard
3.88859	0.268779	standard
3.96288	0.110391	standard
4.08131	1.0	standard
6.66963	0.330731	standard
7.97323	0.330302	standard
1.38996	0.457925	standard
1.47036	0.989856	standard
1.55081	0.5397	standard
3.27902	0.195262	standard
3.35967	0.538109	standard
3.44148	0.680307	standard
3.51799	0.347932	standard
3.8238	0.208288	standard
3.88851	0.278115	standard
3.95539	0.114848	standard
4.08131	1.0	standard
6.66963	0.330709	standard
7.97323	0.330844	standard
1.39827	0.467453	standard
1.47068	0.994971	standard
1.5431	0.5404	standard
3.29061	0.194705	standard
3.36305	0.528304	standard
3.437	0.606887	standard
3.50878	0.35664	standard
3.82937	0.206044	standard
3.88834	0.286057	standard
3.94875	0.11949	standard
4.08131	1.0	standard
6.66963	0.331122	standard
7.97323	0.330938	standard
1.43545	0.49942	standard
1.47168	1.00005	standard
1.50793	0.521487	standard
3.34333	0.181264	standard
3.37956	0.510163	standard
3.41609	0.55625	standard
3.45261	0.488728	standard
3.48315	0.199586	standard
3.856	0.192215	standard
3.88624	0.321888	standard
3.91653	0.146946	standard
4.08131	0.988469	standard
6.66963	0.328447	standard
7.97323	0.327701	standard
1.44774	0.507665	standard
1.47187	1.00021	standard
1.4961	0.512382	standard
3.36115	0.176169	standard
3.38533	0.502553	standard
3.40949	0.50938	standard
3.43352	0.330772	standard
3.4535	0.338436	standard
3.47371	0.189511	standard
3.86546	0.186618	standard
3.88569	0.329173	standard
3.90591	0.156494	standard
4.08131	0.98425	standard
6.66963	0.326702	standard
7.97323	0.326945	standard
1.45385	0.511053	standard
1.47197	1.00038	standard
1.49008	0.511527	standard
3.37012	0.175809	standard
3.38823	0.502351	standard
3.40636	0.508247	standard
3.42449	0.183258	standard
3.43854	0.17216	standard
3.45371	0.335716	standard
3.46886	0.18491	standard
3.87032	0.183112	standard
3.88549	0.331674	standard
3.90061	0.163259	standard
4.08131	0.983423	standard
6.66963	0.325603	standard
7.97323	0.325756	standard
1.45747	0.510699	standard
1.47197	1.0006	standard
1.48649	0.510381	standard
3.37552	0.175741	standard
3.39	0.503783	standard
3.40451	0.504937	standard
3.41903	0.177863	standard
3.44168	0.169124	standard
3.45381	0.335721	standard
3.46594	0.180315	standard
3.87329	0.179726	standard
3.88539	0.333285	standard
3.8975	0.165726	standard
4.08131	0.983237	standard
6.66963	0.325398	standard
7.97323	0.325589	standard
1.45993	0.510643	standard
1.47202	1.0	standard
1.48411	0.510643	standard
3.37914	0.175675	standard
3.39121	0.503846	standard
3.40327	0.502223	standard
3.41536	0.176227	standard
3.44376	0.171435	standard
3.45386	0.335527	standard
3.46396	0.177072	standard
3.87522	0.176539	standard
3.88532	0.333821	standard
3.89542	0.169657	standard
4.08131	0.982542	standard
6.66963	0.326651	standard
7.97323	0.326561	standard
1.46163	0.511034	standard
1.47202	1.0	standard
1.4824	0.511033	standard
3.38171	0.175612	standard
3.39204	0.503753	standard
3.40241	0.503919	standard
3.41273	0.176193	standard
3.44524	0.171831	standard
3.45391	0.336177	standard
3.46257	0.175948	standard
3.87665	0.176139	standard
3.88532	0.333686	standard
3.89393	0.171024	standard
4.08131	0.982264	standard
6.66963	0.326325	standard
7.97323	0.326565	standard
1.46233	0.511431	standard
1.47202	1.0	standard
1.48171	0.511431	standard
3.3827	0.175625	standard
3.39238	0.504329	standard
3.40205	0.504224	standard
3.41174	0.17605	standard
3.44584	0.172595	standard
3.45391	0.336233	standard
3.46198	0.174866	standard
3.8772	0.174048	standard
3.88529	0.334689	standard
3.89339	0.172131	standard
4.08131	0.983339	standard
6.66963	0.326456	standard
7.97323	0.326731	standard
1.46297	0.510988	standard
1.47202	1.0	standard
1.48111	0.51079	standard
3.3836	0.175362	standard
3.39268	0.503736	standard
3.40172	0.503582	standard
3.4108	0.17599	standard
3.44633	0.172361	standard
3.45391	0.335461	standard
3.46153	0.174841	standard
3.87769	0.173773	standard
3.88527	0.334296	standard
3.89284	0.171452	standard
4.08131	0.982964	standard
6.66963	0.326438	standard
7.97323	0.326737	standard
1.46396	0.510759	standard
1.47202	1.0	standard
1.48007	0.510759	standard
3.38513	0.175655	standard
3.39318	0.503542	standard
3.40122	0.503283	standard
3.40926	0.175571	standard
3.44717	0.173126	standard
3.45391	0.33533	standard
3.46064	0.174351	standard
3.87854	0.173751	standard
3.88527	0.334667	standard
3.892	0.17265	standard
4.08131	0.982602	standard
6.66963	0.326366	standard
7.97323	0.326469	standard
1.46439	0.511849	standard
1.47202	1.0	standard
1.47965	0.512442	standard
3.38573	0.175899	standard
3.39337	0.504361	standard
3.40101	0.503253	standard
3.40867	0.175677	standard
3.44757	0.173297	standard
3.45391	0.335663	standard
3.46035	0.174157	standard
3.87888	0.174221	standard
3.88527	0.335341	standard
3.89161	0.172748	standard
4.08131	0.983017	standard
6.66963	0.326388	standard
7.97323	0.326755	standard
1.46478	0.511562	standard
1.47202	1.0	standard
1.47928	0.508798	standard
3.38632	0.175627	standard
3.39356	0.503963	standard
3.40083	0.501477	standard
3.40808	0.175326	standard
3.44787	0.173466	standard
3.45393	0.335167	standard
3.46005	0.173073	standard
3.87923	0.173032	standard
3.88527	0.334191	standard
3.89131	0.17287	standard
4.08131	0.981561	standard
6.66963	0.326087	standard
7.97323	0.325832	standard
1.46545	0.511186	standard
1.47202	1.0	standard
1.47863	0.508828	standard
3.38731	0.175859	standard
3.39389	0.503325	standard
3.4005	0.504669	standard
3.40708	0.175437	standard
3.44846	0.173468	standard
3.45396	0.336221	standard
3.45945	0.1735	standard
3.87972	0.172899	standard
3.88527	0.334638	standard
3.89077	0.173669	standard
4.08131	0.982613	standard
6.66963	0.325888	standard
7.97323	0.326307	standard
1.46647	0.511683	standard
1.47202	1.0	standard
1.47764	0.509662	standard
3.3888	0.175512	standard
3.39438	0.501997	standard
3.4	0.503894	standard
3.40555	0.175708	standard
3.4493	0.173741	standard
3.45396	0.336186	standard
3.45861	0.173868	standard
3.88057	0.173423	standard
3.88522	0.335652	standard
3.88992	0.172556	standard
4.08131	0.98247	standard
6.66963	0.325643	standard
7.97323	0.325385	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Metoclopramide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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