L-methionine-methylsulfonium-iodide

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01632
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
	Note 1	dont' like the iodide in structrue and name
	Note 2	qm

Sample description:

Compound	Type	Concentration
(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium iodide	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	20	21	18	19	22
12	2.961	-12.5	-12.5	0	0	0	0	0	0	0	0
13	0	2.961	-12.5	0	0	0	0	0	0	0	0
14	0	0	2.961	0	0	0	0	0	0	0	0
15	0	0	0	2.961	-12.5	-12.5	0	0	0	0	0
16	0	0	0	0	2.961	-12.5	0	0	0	0	0
17	0	0	0	0	0	2.961	0	0	0	0	0
20	0	0	0	0	0	0	3.437	-13.041	6.144	9.63	0
21	0	0	0	0	0	0	0	3.519	10.675	5.349	0
18	0	0	0	0	0	0	0	0	2.35	-14.304	6.845
19	0	0	0	0	0	0	0	0	0	2.364	6.089
22	0	0	0	0	0	0	0	0	0	0	3.84

Spectra

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

PPM	Amplitude	Peak Type
2.29174	0.00184412	standard
2.30945	0.004403	standard
2.33035	0.0294163	standard
2.34823	0.070383	standard
2.36708	0.078101	standard
2.3849	0.0392593	standard
2.40323	0.00455512	standard
2.41979	0.00155013	standard
2.9613	1.0	standard
3.39788	0.0124141	standard
3.41751	0.023499	standard
3.43049	0.0293732	standard
3.43632	0.0207551	standard
3.44998	0.039956	standard
3.46969	0.026505	standard
3.4863	0.0270721	standard
3.50411	0.0323882	standard
3.50881	0.032502	standard
3.51904	0.0201042	standard
3.52636	0.028148	standard
3.53834	0.0196622	standard
3.55893	0.0118511	standard
3.8243	0.0371742	standard
3.8404	0.0693097	standard
3.85648	0.0371782	standard
2.07859	0.0220701	standard
2.22727	0.0615471	standard
2.44558	0.0760141	standard
2.60433	0.058103	standard
2.9613	1.0	standard
3.30434	0.102018	standard
3.51823	0.083194	standard
3.69111	0.083692	standard
3.84708	0.0713241	standard
4.00816	0.0328191	standard
2.16637	0.0259401	standard
2.27458	0.0684873	standard
2.33469	0.0426541	standard
2.42287	0.0734481	standard
2.53048	0.0487912	standard
2.9613	1.0	standard
3.35576	0.088853	standard
3.5033	0.0807053	standard
3.60651	0.046263	standard
3.73763	0.046745	standard
3.84398	0.070868	standard
3.95073	0.0338351	standard
2.21398	0.0286111	standard
2.2968	0.0709083	standard
2.40848	0.0738721	standard
2.48982	0.0459223	standard
2.9613	1.0	standard
3.21507	0.00752512	standard
3.38487	0.0740914	standard
3.47171	0.070942	standard
3.49968	0.074939	standard
3.56847	0.0443713	standard
3.59198	0.0407051	standard
3.76233	0.043959	standard
3.84242	0.0703694	standard
3.92261	0.034331	standard
2.2301	0.029476	standard
2.30431	0.071629	standard
2.40298	0.074453	standard
2.47587	0.045068	standard
2.9613	1.0	standard
3.24185	0.00671812	standard
3.39673	0.065423	standard
3.46842	0.069732	standard
3.49929	0.072279	standard
3.55548	0.0438532	standard
3.58166	0.0390041	standard
3.77083	0.0421011	standard
3.842	0.0701011	standard
3.91324	0.0345313	standard
2.24294	0.0301631	standard
2.31055	0.071946	standard
2.39817	0.0752493	standard
2.46452	0.0444334	standard
2.9613	1.0	standard
3.26268	0.00644512	standard
3.39732	0.055908	standard
3.40947	0.0586733	standard
3.46637	0.068768	standard
3.49901	0.0705041	standard
3.54526	0.0439514	standard
3.5734	0.037754	standard
3.70683	0.00620413	standard
3.77755	0.0412335	standard
3.84169	0.070049	standard
3.9059	0.0350584	standard
2.30087	0.0330797	standard
2.33814	0.0773542	standard
2.37484	0.0856596	standard
2.41201	0.042662	standard
2.9613	1.0	standard
3.35462	0.00871025	standard
3.39309	0.0158512	standard
3.41997	0.0360694	standard
3.45812	0.086389	standard
3.49841	0.0737161	standard
3.52364	0.0196521	standard
3.53892	0.0314546	standard
3.5641	0.0148382	standard
3.60418	0.00752225	standard
3.8085	0.0383606	standard
3.84066	0.0695589	standard
3.87281	0.0363391	standard
2.27091	0.00159713	standard
2.29581	0.00402212	standard
2.31994	0.0321401	standard
2.34459	0.0745374	standard
2.36977	0.0821712	standard
2.39408	0.040783	standard
2.9613	1.0	standard
3.38382	0.0108601	standard
3.40988	0.020883	standard
3.42734	0.0314992	standard
3.45319	0.0486816	standard
3.47797	0.049263	standard
3.50175	0.0388611	standard
3.50507	0.0386412	standard
3.5204	0.0194891	standard
3.53	0.0290481	standard
3.54665	0.0187728	standard
3.57348	0.010174	standard
3.81907	0.037225	standard
3.84046	0.0691218	standard
3.86191	0.037195	standard
2.29174	0.00184512	standard
2.30945	0.004394	standard
2.33035	0.0294284	standard
2.34816	0.070594	standard
2.36708	0.078108	standard
2.3849	0.0392623	standard
2.40343	0.00454337	standard
2.42009	0.00154513	standard
2.9613	1.0	standard
3.39787	0.0124134	standard
3.41751	0.0234988	standard
3.43049	0.0293782	standard
3.43632	0.0207601	standard
3.44999	0.039965	standard
3.46969	0.026509	standard
3.4863	0.0270761	standard
3.50411	0.0323962	standard
3.50881	0.03251	standard
3.51904	0.0201081	standard
3.52636	0.028152	standard
3.53835	0.0196641	standard
3.55893	0.0118501	standard
3.8243	0.0371771	standard
3.8404	0.0693127	standard
3.85648	0.0371801	standard
2.30414	0.00215025	standard
2.31811	0.00506433	standard
2.33314	0.0259742	standard
2.33682	0.02795	standard
2.35026	0.0675803	standard
2.36479	0.0728081	standard
2.37936	0.0363295	standard
2.39534	0.004799	standard
2.40848	0.00173513	standard
2.9613	1.0	standard
3.406	0.0132485	standard
3.42176	0.0248486	standard
3.43216	0.0280368	standard
3.43709	0.021331	standard
3.44709	0.0356403	standard
3.46355	0.02429	standard
3.49248	0.0242134	standard
3.50614	0.0292044	standard
3.51091	0.0294178	standard
3.51858	0.0209439	standard
3.5244	0.0277706	standard
3.53319	0.0197173	standard
3.55052	0.0131924	standard
3.82746	0.0370817	standard
3.84038	0.0690191	standard
3.85322	0.0371144	standard
2.3124	0.00245413	standard
2.32385	0.0056272	standard
2.33636	0.0242824	standard
2.34103	0.027342	standard
2.34818	0.0495719	standard
2.35165	0.0644001	standard
2.3632	0.0682725	standard
2.37543	0.032769	standard
2.38976	0.00537535	standard
2.4006	0.002	standard
2.9613	1.0	standard
3.41135	0.014022	standard
3.42456	0.0244348	standard
3.43314	0.0274374	standard
3.43731	0.0217482	standard
3.44516	0.0323634	standard
3.44708	0.0321328	standard
3.45928	0.0231999	standard
3.48158	0.00195512	standard
3.49664	0.0231873	standard
3.50766	0.027366	standard
3.51238	0.028264	standard
3.51842	0.0216001	standard
3.52332	0.0272792	standard
3.53015	0.0200254	standard
3.53301	0.018979	standard
3.54507	0.0139744	standard
3.82963	0.0371235	standard
3.84035	0.0688133	standard
3.85105	0.0371362	standard
2.3183	0.00276725	standard
2.32798	0.00618828	standard
2.33871	0.023031	standard
2.34421	0.0280775	standard
2.34848	0.0456164	standard
2.35276	0.0588869	standard
2.35727	0.0469924	standard
2.36212	0.0633424	standard
2.37189	0.0291543	standard
2.37406	0.0278456	standard
2.38583	0.00592104	standard
2.39494	0.00229803	standard
2.9613	1.0	standard
3.41511	0.0146122	standard
3.42653	0.0240059	standard
3.43383	0.0270881	standard
3.43736	0.0222154	standard
3.44386	0.0305736	standard
3.44602	0.0301701	standard
3.45621	0.0224952	standard
3.49971	0.0224906	standard
3.509	0.0261935	standard
3.51343	0.0274284	standard
3.5184	0.0222185	standard
3.52253	0.0270365	standard
3.52802	0.0201457	standard
3.53127	0.0187131	standard
3.54121	0.0145804	standard
3.83111	0.037081	standard
3.84036	0.0685004	standard
3.84957	0.0371125	standard
2.32056	0.00291301	standard
2.32962	0.00646645	standard
2.33967	0.0225614	standard
2.34873	0.0447771	standard
2.35334	0.0562304	standard
2.35728	0.0492923	standard
2.36167	0.0600774	standard
2.36496	0.0482869	standard
2.3705	0.0283466	standard
2.37341	0.0264436	standard
2.38424	0.00620603	standard
2.39269	0.00245216	standard
2.9613	1.0	standard
3.4166	0.0148445	standard
3.42743	0.0236044	standard
3.43412	0.0269991	standard
3.43738	0.0225087	standard
3.44328	0.029783	standard
3.44556	0.0292794	standard
3.45492	0.0222273	standard
3.501	0.0222511	standard
3.50947	0.0256486	standard
3.51385	0.0270192	standard
3.5184	0.0224511	standard
3.52224	0.0269206	standard
3.52724	0.0202823	standard
3.53053	0.018686	standard
3.53962	0.0148386	standard
3.8318	0.037142	standard
3.84035	0.0684618	standard
3.84888	0.0371591	standard
2.32263	0.00307001	standard
2.33109	0.0067646	standard
2.34043	0.0222214	standard
2.34889	0.044216	standard
2.35394	0.0540505	standard
2.35728	0.0502983	standard
2.36109	0.0572439	standard
2.36485	0.046517	standard
2.36938	0.028086	standard
2.37271	0.0256078	standard
2.38284	0.00650009	standard
2.39073	0.002607	standard
2.9613	1.0	standard
3.41788	0.0150524	standard
3.42821	0.0233851	standard
3.43432	0.0268291	standard
3.43741	0.0226014	standard
3.44283	0.0290954	standard
3.44518	0.0284868	standard
3.45383	0.0219924	standard
3.50209	0.0220202	standard
3.50995	0.0252345	standard
3.51421	0.0267128	standard
3.51837	0.0225676	standard
3.52205	0.0267523	standard
3.52661	0.0203976	standard
3.52993	0.0186331	standard
3.53834	0.0150578	standard
3.83229	0.0371086	standard
3.84034	0.0683294	standard
3.84838	0.0371087	standard
2.32599	0.0033675	standard
2.33345	0.00729003	standard
2.34179	0.0216219	standard
2.34914	0.0459976	standard
2.35497	0.051894	standard
2.35689	0.0481745	standard
2.36009	0.0535021	standard
2.36466	0.0449062	standard
2.37142	0.0246285	standard
2.38055	0.00703531	standard
2.38749	0.00292117	standard
2.9613	1.0	standard
3.42006	0.0154206	standard
3.42947	0.0229511	standard
3.4346	0.0264867	standard
3.43746	0.0226864	standard
3.44212	0.0283165	standard
3.4444	0.0275715	standard
3.45205	0.0215735	standard
3.50388	0.0216112	standard
3.51082	0.024587	standard
3.51483	0.0263494	standard
3.51835	0.022956	standard
3.52167	0.0266244	standard
3.52548	0.0206541	standard
3.52885	0.0185736	standard
3.53616	0.015421	standard
3.83318	0.0371029	standard
3.84033	0.0680205	standard
3.8475	0.0370814	standard
2.32737	0.0035079	standard
2.33447	0.00755801	standard
2.34238	0.0213801	standard
2.34927	0.0483908	standard
2.35294	0.0377741	standard
2.35547	0.053574	standard
2.35959	0.0533264	standard
2.36458	0.0448157	standard
2.37095	0.0240932	standard
2.37963	0.00728832	standard
2.38611	0.00308503	standard
2.9613	1.0	standard
3.42095	0.0155676	standard
3.42871	0.022082	standard
3.42998	0.0227392	standard
3.4348	0.0264455	standard
3.43746	0.0229274	standard
3.44179	0.02792	standard
3.44408	0.0270518	standard
3.45126	0.0214145	standard
3.50467	0.0214605	standard
3.51115	0.0242401	standard
3.51514	0.0260934	standard
3.51847	0.023292	standard
3.52146	0.0266972	standard
3.52507	0.020696	standard
3.52843	0.0185734	standard
3.53526	0.0155801	standard
3.83358	0.037105	standard
3.84034	0.0679919	standard
3.8471	0.0371048	standard
2.32865	0.00365457	standard
2.33536	0.0078183	standard
2.34287	0.0213211	standard
2.34952	0.049757	standard
2.35259	0.0356281	standard
2.35579	0.055539	standard
2.35913	0.0553389	standard
2.36456	0.045721	standard
2.37046	0.0238547	standard
2.37875	0.00756556	standard
2.38493	0.00323303	standard
2.9613	1.0	standard
3.42175	0.0157026	standard
3.429	0.0218087	standard
3.43044	0.0226039	standard
3.4349	0.0264855	standard
3.43736	0.0231057	standard
3.44153	0.0275967	standard
3.44375	0.0267665	standard
3.45056	0.0212544	standard
3.50536	0.0213144	standard
3.51149	0.0240057	standard
3.51534	0.0259586	standard
3.51845	0.0233233	standard
3.52137	0.0266263	standard
3.52466	0.0209196	standard
3.528	0.0185863	standard
3.53437	0.0157444	standard
3.83387	0.0370665	standard
3.84033	0.0679442	standard
3.8468	0.0370422	standard
2.33083	0.00393206	standard
2.33688	0.0082812	standard
2.34375	0.0209949	standard
2.35009	0.0477192	standard
2.35244	0.0344532	standard
2.35608	0.0565197	standard
2.35875	0.0573943	standard
2.36175	0.0346483	standard
2.36444	0.0494778	standard
2.36968	0.0234461	standard
2.37727	0.00808005	standard
2.38277	0.00355552	standard
2.9613	1.0	standard
3.42313	0.0159397	standard
3.42958	0.0213294	standard
3.43121	0.0223606	standard
3.43508	0.0262994	standard
3.43739	0.0232204	standard
3.44106	0.0271823	standard
3.44319	0.0262015	standard
3.44928	0.0210218	standard
3.50665	0.0211061	standard
3.51208	0.0235951	standard
3.51575	0.025794	standard
3.51843	0.023544	standard
3.52119	0.0265246	standard
3.524	0.0212791	standard
3.52728	0.0186219	standard
3.53299	0.0159905	standard
3.83447	0.0370514	standard
3.84034	0.0677569	standard
3.84621	0.0370504	standard
2.33409	0.00444065	standard
2.33914	0.00916777	standard
2.34503	0.0206198	standard
2.35023	0.0361272	standard
2.35242	0.0403842	standard
2.35748	0.0588507	standard
2.3637	0.0445	standard
2.3685	0.0233048	standard
2.37506	0.00899167	standard
2.37961	0.00413905	standard
2.9613	1.0	standard
3.42531	0.0163391	standard
3.43058	0.0211289	standard
3.43221	0.0223343	standard
3.43537	0.0261477	standard
3.43731	0.023559	standard
3.44032	0.0263171	standard
3.44234	0.0251393	standard
3.44739	0.0206298	standard
3.50853	0.0207203	standard
3.51306	0.0229887	standard
3.51636	0.0255331	standard
3.51853	0.024139	standard
3.52079	0.0265161	standard
3.5231	0.0215972	standard
3.52617	0.018698	standard
3.53081	0.0164092	standard
3.83535	0.0370346	standard
3.84032	0.0670984	standard
3.84532	0.037005	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-methionine-methylsulfonium-iodide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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