Acetylcholine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.02091
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
	Note 1	25,26?24,23

Sample description:

Compound	Type	Concentration
Acetylcholine chloride	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	23	24	25	26	14	15	16	17	18	19	20	21	22
11	2.137	-14.9	-14.9	0	0	0	0	0	0	0	0	0	0	0	0	0
12	0	2.137	-14.9	0	0	0	0	0	0	0	0	0	0	0	0	0
13	0	0	2.137	0	0	0	0	0	0	0	0	0	0	0	0	0
23	0	0	0	4.546	-12.4	1.853	0.051	0	0	0	0	0	0	0	0	0
24	0	0	0	0	4.546	13.795	3.363	0	0	0	0	0	0	0	0	0
25	0	0	0	0	0	3.729	-12.4	0	0	0	0	0	0	0	0	0
26	0	0	0	0	0	0	3.729	0	0	0	0	0	0	0	0	0
14	0	0	0	0	0	0	0	3.212	-12.5	-12.5	0	0	0	0	0	0
15	0	0	0	0	0	0	0	0	3.212	-12.5	0	0	0	0	0	0
16	0	0	0	0	0	0	0	0	0	3.212	0	0	0	0	0	0
17	0	0	0	0	0	0	0	0	0	0	3.212	-12.5	-12.5	0	0	0
18	0	0	0	0	0	0	0	0	0	0	0	3.212	-12.5	0	0	0
19	0	0	0	0	0	0	0	0	0	0	0	0	3.212	0	0	0
20	0	0	0	0	0	0	0	0	0	0	0	0	0	3.212	-12.5	-12.5
21	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.212	-12.5
22	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.212

Spectra

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

PPM	Amplitude	Peak Type
2.13657	0.393701	standard
3.21165	1.0	standard
3.68464	0.00285912	standard
3.69532	0.00474056	standard
3.70178	0.00461013	standard
3.71621	0.047312	standard
3.71955	0.0566732	standard
3.72691	0.0650404	standard
3.73134	0.0639266	standard
3.73947	0.0595401	standard
3.76343	0.00467702	standard
3.77347	0.00317322	standard
4.50057	0.003664	standard
4.5127	0.00398423	standard
4.53173	0.0432531	standard
4.53711	0.0561618	standard
4.54688	0.0687441	standard
4.55439	0.054325	standard
4.56042	0.0400775	standard
4.57875	0.00403404	standard
4.59152	0.00332302	standard
2.13657	0.394114	standard
3.21165	1.0	standard
3.56073	0.0350131	standard
3.63408	0.054001	standard
3.69483	0.0738601	standard
3.75067	0.0456171	standard
3.81584	0.0877471	standard
3.95282	0.0206021	standard
4.08255	0.0124581	standard
4.11528	0.0117441	standard
4.14504	0.0119881	standard
4.20356	0.00905912	standard
4.33359	0.0222421	standard
4.44121	0.0615781	standard
4.47647	0.069495	standard
4.58232	0.080423	standard
4.63021	0.052649	standard
4.7221	0.0260681	standard
4.88844	0.00339913	standard
5.02214	0.00230013	standard
2.13657	0.393688	standard
3.21165	1.0	standard
3.49527	0.00865612	standard
3.62481	0.0354742	standard
3.66587	0.0529961	standard
3.70759	0.067366	standard
3.79243	0.0822351	standard
3.89578	0.00951112	standard
3.95986	0.00739713	standard
4.0041	0.00601112	standard
4.14107	0.00331912	standard
4.26287	0.00638912	standard
4.32159	0.00569613	standard
4.40699	0.0122471	standard
4.46759	0.0561201	standard
4.49279	0.0708585	standard
4.5641	0.0767812	standard
4.60189	0.0525901	standard
4.65649	0.030267	standard
4.76991	0.00347712	standard
4.86037	0.00245713	standard
2.13657	0.394779	standard
3.21165	1.0	standard
3.49904	0.00494513	standard
3.52641	0.00479613	standard
3.55647	0.00588613	standard
3.654	0.037674	standard
3.68152	0.0528771	standard
3.71368	0.0659554	standard
3.72965	0.0618383	standard
3.7785	0.075042	standard
3.85829	0.00768713	standard
3.90074	0.00624413	standard
3.94052	0.00476012	standard
4.32883	0.00538413	standard
4.37922	0.00495912	standard
4.48376	0.0525554	standard
4.50455	0.065875	standard
4.52909	0.0465911	standard
4.55769	0.073914	standard
4.58801	0.0525214	standard
4.62614	0.032793	standard
4.71248	0.00352613	standard
4.78033	0.00260313	standard
2.13657	0.394645	standard
3.21165	1.0	standard
3.52562	0.00413212	standard
3.55052	0.00414913	standard
3.57606	0.005396	standard
3.66337	0.0388041	standard
3.68663	0.053082	standard
3.71576	0.0657238	standard
3.73138	0.061848	standard
3.77354	0.072728	standard
3.845	0.00713913	standard
3.8813	0.00597913	standard
3.9183	0.00445513	standard
4.35164	0.00509413	standard
4.39786	0.00476713	standard
4.48971	0.0511324	standard
4.50879	0.064243	standard
4.5559	0.073141	standard
4.58324	0.0528001	standard
4.61637	0.0337434	standard
4.69384	0.00354312	standard
4.75365	0.00266213	standard
2.13657	0.394654	standard
3.21165	1.0	standard
3.54675	0.00369912	standard
3.56926	0.00379713	standard
3.59168	0.00510413	standard
3.67063	0.0397154	standard
3.69082	0.053309	standard
3.71736	0.0655844	standard
3.73219	0.062022	standard
3.7692	0.0705032	standard
3.83419	0.00677812	standard
3.86593	0.00575213	standard
3.90035	0.00426513	standard
4.37014	0.004823	standard
4.41294	0.00464713	standard
4.49455	0.0501071	standard
4.51221	0.0628882	standard
4.55438	0.0726484	standard
4.57964	0.052944	standard
4.6087	0.034479	standard
4.67876	0.00355713	standard
4.73232	0.00269713	standard
2.13657	0.393815	standard
3.21165	1.0	standard
3.63929	0.00286212	standard
3.65149	0.00314512	standard
3.66111	0.00469625	standard
3.70179	0.0443518	standard
3.70975	0.0550361	standard
3.72408	0.0655133	standard
3.73265	0.0634286	standard
3.74954	0.0627911	standard
3.78296	0.005364	standard
3.79754	0.004975	standard
3.81673	0.00351012	standard
4.45612	0.00395404	standard
4.47979	0.00418025	standard
4.51853	0.0453261	standard
4.52864	0.058009	standard
4.54893	0.0697899	standard
4.56284	0.0539623	standard
4.57579	0.0383061	standard
4.61196	0.003851	standard
4.63795	0.00312	standard
2.13657	0.39376	standard
3.21165	1.0	standard
3.66954	0.00282425	standard
3.68399	0.00471904	standard
3.71146	0.0460752	standard
3.71631	0.0561631	standard
3.72601	0.065297	standard
3.73186	0.0639043	standard
3.74275	0.0606896	standard
3.77482	0.00476402	standard
3.78797	0.00329537	standard
4.48562	0.00376613	standard
4.50176	0.004021	standard
4.5273	0.0440531	standard
4.53429	0.056918	standard
4.54755	0.0689617	standard
4.55722	0.0543151	standard
4.56551	0.0393662	standard
4.58979	0.00398238	standard
4.60695	0.00324838	standard
2.13657	0.393701	standard
3.21165	1.0	standard
3.68464	0.00286012	standard
3.69533	0.00474187	standard
3.70168	0.00461312	standard
3.71621	0.047323	standard
3.71955	0.0566833	standard
3.72691	0.0650514	standard
3.73134	0.0639376	standard
3.73947	0.0595521	standard
3.76342	0.004678	standard
3.77347	0.00317422	standard
4.50057	0.003665	standard
4.5127	0.00398512	standard
4.53173	0.0432612	standard
4.53711	0.056173	standard
4.54688	0.0687592	standard
4.55439	0.054336	standard
4.56042	0.0400835	standard
4.57873	0.004032	standard
4.59153	0.003325	standard
2.13657	0.393691	standard
3.21165	1.0	standard
3.6936	0.00291006	standard
3.70214	0.0047521	standard
3.70723	0.00466112	standard
3.71881	0.0477016	standard
3.72145	0.0564178	standard
3.72748	0.0648321	standard
3.73103	0.0640351	standard
3.73751	0.0594158	standard
3.75659	0.0046391	standard
3.7647	0.00311906	standard
4.50958	0.00362124	standard
4.51931	0.00395602	standard
4.53456	0.0431181	standard
4.53878	0.0560831	standard
4.54655	0.0681739	standard
4.55264	0.0545853	standard
4.55739	0.0406304	standard
4.57216	0.00404016	standard
4.58232	0.00339917	standard
2.13657	0.393759	standard
3.21165	1.0	standard
3.69962	0.0029522	standard
3.70668	0.00474803	standard
3.71083	0.00462904	standard
3.72279	0.0570635	standard
3.72786	0.0648984	standard
3.73079	0.0644697	standard
3.73607	0.0585316	standard
3.75214	0.00462267	standard
3.75888	0.00305028	standard
4.51552	0.00354789	standard
4.52375	0.00395235	standard
4.53628	0.042118	standard
4.54003	0.0559266	standard
4.54647	0.0677609	standard
4.55143	0.0555516	standard
4.55545	0.0407993	standard
4.56774	0.00405613	standard
4.57618	0.00345289	standard
2.13657	0.393674	standard
3.21165	1.0	standard
3.70396	0.00298816	standard
3.70994	0.00475248	standard
3.71363	0.004655	standard
3.72195	0.0485023	standard
3.72379	0.0576787	standard
3.72803	0.0646447	standard
3.73062	0.0639663	standard
3.73507	0.0589133	standard
3.74887	0.00461734	standard
3.75463	0.00301701	standard
4.51987	0.00350884	standard
4.52691	0.00395216	standard
4.53765	0.0422685	standard
4.54075	0.05507	standard
4.54626	0.0685782	standard
4.5506	0.0557887	standard
4.55398	0.0411762	standard
4.56459	0.00404816	standard
4.57183	0.00347415	standard
2.13657	0.393733	standard
3.21165	1.0	standard
3.70564	0.00298	standard
3.71122	0.00473411	standard
3.71465	0.00463422	standard
3.72416	0.0581514	standard
3.72816	0.0650072	standard
3.73051	0.0640147	standard
3.73481	0.05862	standard
3.74759	0.00462327	standard
3.75296	0.00299812	standard
4.52155	0.00347864	standard
4.52808	0.00393567	standard
4.53823	0.0423249	standard
4.54114	0.0554911	standard
4.54612	0.0681589	standard
4.55033	0.0549765	standard
4.5535	0.041039	standard
4.56331	0.00405788	standard
4.57005	0.00347964	standard
2.13657	0.393737	standard
3.21165	1.0	standard
3.70712	0.00298148	standard
3.71009	0.00331933	standard
3.71241	0.00474004	standard
3.7229	0.0487449	standard
3.72445	0.0574446	standard
3.72822	0.0644985	standard
3.7305	0.064022	standard
3.7344	0.0589502	standard
3.7464	0.00462608	standard
3.75158	0.002964	standard
4.52304	0.0034735	standard
4.52927	0.00396889	standard
4.53861	0.0418292	standard
4.54143	0.0555674	standard
4.54545	0.0668717	standard
4.5463	0.0675903	standard
4.55006	0.054316	standard
4.55301	0.0411362	standard
4.56222	0.00404365	standard
4.56856	0.00347775	standard
2.13657	0.393744	standard
3.21165	1.0	standard
3.70958	0.00299452	standard
3.71225	0.00331802	standard
3.71428	0.00472349	standard
3.72363	0.0486895	standard
3.72504	0.05738	standard
3.72843	0.0654421	standard
3.73029	0.064847	standard
3.73379	0.0579952	standard
3.74452	0.00461276	standard
3.74911	0.00295366	standard
4.52551	0.0034418	standard
4.53104	0.00395429	standard
4.53939	0.0417804	standard
4.54189	0.0552934	standard
4.54619	0.0682124	standard
4.54962	0.0543155	standard
4.55212	0.0416275	standard
4.56035	0.00405492	standard
4.56599	0.0035048	standard
2.13657	0.393744	standard
3.21165	1.0	standard
3.71067	0.00299631	standard
3.71507	0.00474637	standard
3.71774	0.00463138	standard
3.72391	0.048693	standard
3.72522	0.0569245	standard
3.72844	0.0650113	standard
3.73031	0.0641622	standard
3.7336	0.0577012	standard
3.74373	0.00462443	standard
3.74552	0.00333062	standard
3.74802	0.00297669	standard
4.5266	0.00344586	standard
4.53182	0.00395108	standard
4.53979	0.0422212	standard
4.54207	0.0550423	standard
4.54562	0.0680346	standard
4.54595	0.0680628	standard
4.54931	0.0558558	standard
4.55184	0.0410771	standard
4.55957	0.0040576	standard
4.5649	0.00350686	standard
2.13657	0.393744	standard
3.21165	1.0	standard
3.71155	0.00298407	standard
3.71576	0.00473164	standard
3.71834	0.00462825	standard
3.72541	0.0574896	standard
3.72851	0.0644513	standard
3.73029	0.064433	standard
3.73341	0.058422	standard
3.74304	0.0046343	standard
3.74714	0.00295116	standard
4.52759	0.00345492	standard
4.53252	0.00396404	standard
4.54008	0.042203	standard
4.54226	0.0555549	standard
4.54545	0.0673114	standard
4.54607	0.0674284	standard
4.54911	0.0554237	standard
4.55155	0.0409283	standard
4.55888	0.00404745	standard
4.56401	0.00349264	standard
2.13657	0.393744	standard
3.21165	1.0	standard
3.71324	0.00300503	standard
3.71535	0.00331267	standard
3.71705	0.00472351	standard
3.72465	0.048575	standard
3.72581	0.0575545	standard
3.72861	0.0646351	standard
3.73019	0.0646238	standard
3.73301	0.0585099	standard
3.74175	0.00463176	standard
3.74557	0.002939	standard
4.52917	0.00344569	standard
4.5337	0.00396504	standard
4.54056	0.0421386	standard
4.54253	0.054571	standard
4.54588	0.0694903	standard
4.54886	0.0555526	standard
4.55095	0.0415109	standard
4.5577	0.00403006	standard
4.56233	0.0034938	standard
2.13657	0.393744	standard
3.21165	1.0	standard
3.71569	0.00297077	standard
3.71892	0.00472233	standard
3.72537	0.0482956	standard
3.7264	0.0574421	standard
3.72873	0.0650362	standard
3.73007	0.0648966	standard
3.73257	0.0582433	standard
3.7378	0.00466013	standard
3.73987	0.00464948	standard
3.74299	0.00298014	standard
4.53175	0.0034559	standard
4.53557	0.00395765	standard
4.54133	0.0415381	standard
4.54312	0.0558204	standard
4.54545	0.0663764	standard
4.54611	0.0671367	standard
4.5484	0.0540979	standard
4.55018	0.0412973	standard
4.55583	0.00404514	standard
4.55975	0.00349201	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Acetylcholine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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