DL-homocysteine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01395
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
DL-HOMOCYSTEINE	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12	13
9	2.115	-14.356	6.519	8.381	7.482
10	0	2.168	8.625	6.32	5.344
11	0	0	2.624	-13.399	0
12	0	0	0	2.665	0
13	0	0	0	0	3.869

Spectra

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

PPM	Amplitude	Peak Type
2.07418	0.11783	standard
2.08865	0.235521	standard
2.10301	0.516979	standard
2.11764	0.697868	standard
2.13327	0.720816	standard
2.13648	0.466199	standard
2.14777	0.782394	standard
2.15321	0.438649	standard
2.16108	0.446252	standard
2.16447	0.553386	standard
2.16604	0.56129	standard
2.17741	0.502437	standard
2.18177	0.198341	standard
2.18984	0.148717	standard
2.19304	0.183465	standard
2.19496	0.179929	standard
2.20609	0.129759	standard
2.59164	0.2256	standard
2.60533	0.268605	standard
2.60791	0.242685	standard
2.61849	0.767626	standard
2.63208	0.838652	standard
2.63479	0.875237	standard
2.64072	0.80656	standard
2.64848	0.742463	standard
2.65398	0.856285	standard
2.6571	0.80968	standard
2.67035	0.708087	standard
2.68089	0.242446	standard
2.68384	0.257732	standard
2.69716	0.192546	standard
3.85656	0.898971	standard
3.86755	1.0001	standard
3.87125	1.00016	standard
3.88224	0.898966	standard
1.81063	0.098368	standard
1.88794	0.13351	standard
1.96366	0.240895	standard
2.04185	0.450726	standard
2.08202	0.341282	standard
2.20368	0.896901	standard
2.33412	0.53347	standard
2.35881	0.578904	standard
2.50795	1.0	standard
2.65903	0.755671	standard
2.72951	0.237496	standard
2.77198	0.168933	standard
2.81799	0.26034	standard
2.88859	0.164819	standard
3.72023	0.342634	standard
3.8684	0.675623	standard
4.03062	0.302327	standard
1.92992	0.148271	standard
1.97158	0.179781	standard
2.04079	0.380757	standard
2.07471	0.56282	standard
2.09777	0.346213	standard
2.14515	0.318066	standard
2.18197	0.806437	standard
2.28673	0.486325	standard
2.30556	0.52684	standard
2.4072	0.0400701	standard
2.54473	1.0	standard
2.65497	0.921874	standard
2.681	0.496041	standard
2.76307	0.350463	standard
2.79803	0.285534	standard
3.76749	0.428715	standard
3.87133	0.719602	standard
3.97713	0.404724	standard
1.80836	0.006667	standard
1.8942	0.0106571	standard
1.91523	0.0133042	standard
1.9857	0.14752	standard
2.01499	0.169	standard
2.07231	0.391352	standard
2.09072	0.480992	standard
2.1834	0.753585	standard
2.26114	0.500193	standard
2.31079	0.0496644	standard
2.35965	0.028382	standard
2.40362	0.0265953	standard
2.43036	0.022062	standard
2.44022	0.0210851	standard
2.56249	1.0	standard
2.65031	0.870319	standard
2.66712	0.569622	standard
2.73387	0.341826	standard
2.75552	0.305697	standard
3.793	0.420783	standard
3.87019	0.624377	standard
3.95024	0.370311	standard
1.8455	0.00743925	standard
1.92227	0.0118061	standard
1.93904	0.0141361	standard
2.00352	0.150844	standard
2.0298	0.169856	standard
2.08147	0.40459	standard
2.09563	0.461209	standard
2.18009	0.701608	standard
2.24998	0.504537	standard
2.33999	0.029879	standard
2.40379	0.017925	standard
2.42604	0.0252936	standard
2.47806	0.019246	standard
2.56993	1.0	standard
2.64842	0.894905	standard
2.66328	0.588064	standard
2.72382	0.348631	standard
2.74209	0.318697	standard
3.80087	0.42349	standard
3.86992	0.604443	standard
3.94125	0.368426	standard
1.87493	0.00841104	standard
1.94375	0.015528	standard
1.95801	0.015526	standard
2.0174	0.155377	standard
2.04183	0.172441	standard
2.08807	0.414462	standard
2.09973	0.4466	standard
2.1734	0.65661	standard
2.24026	0.5203	standard
2.32163	0.0260121	standard
2.37885	0.0156581	standard
2.44585	0.0270832	standard
2.5764	1.00003	standard
2.64686	0.934103	standard
2.66061	0.593621	standard
2.71557	0.356957	standard
2.73168	0.329448	standard
2.78262	0.0255482	standard
2.8639	0.006802	standard
3.80735	0.420413	standard
3.86948	0.582829	standard
3.93407	0.371525	standard
2.00348	0.0295221	standard
2.03887	0.06703	standard
2.05484	0.024749	standard
2.07517	0.265788	standard
2.09848	0.285659	standard
2.11073	0.608878	standard
2.12754	0.386979	standard
2.13509	0.591635	standard
2.15017	0.663521	standard
2.16411	0.632732	standard
2.16999	0.470113	standard
2.18687	0.365115	standard
2.19908	0.367392	standard
2.23655	0.058035	standard
2.2418	0.05903	standard
2.27063	0.0353112	standard
2.5368	0.0614338	standard
2.57361	0.0937513	standard
2.60369	0.68519	standard
2.61336	0.708259	standard
2.6405	1.00002	standard
2.64734	0.790176	standard
2.65422	0.705136	standard
2.67635	0.539034	standard
2.6895	0.500667	standard
2.71877	0.0775866	standard
2.75635	0.03827	standard
3.83772	0.580852	standard
3.86685	0.6996	standard
3.87245	0.692116	standard
3.90163	0.569252	standard
2.04384	0.0519881	standard
2.06752	0.114777	standard
2.09172	0.320445	standard
2.11822	0.69905	standard
2.14202	1.0	standard
2.16636	0.673855	standard
2.18631	0.350502	standard
2.21149	0.0879946	standard
2.21531	0.0859834	standard
2.23415	0.058919	standard
2.56774	0.0996871	standard
2.59189	0.141486	standard
2.61235	0.608745	standard
2.62791	0.672412	standard
2.63602	0.78738	standard
2.63795	0.780718	standard
2.65071	0.684875	standard
2.65497	0.696617	standard
2.66143	0.590256	standard
2.67789	0.512507	standard
2.69601	0.109225	standard
2.69901	0.120109	standard
2.7225	0.0739636	standard
3.84816	0.612697	standard
3.86697	0.706285	standard
3.87203	0.703495	standard
3.89082	0.612658	standard
2.06308	0.0598469	standard
2.08091	0.125197	standard
2.09905	0.300821	standard
2.11716	0.454056	standard
2.12996	0.266646	standard
2.13676	0.495384	standard
2.14381	0.311968	standard
2.14663	0.333488	standard
2.15004	0.309482	standard
2.15478	0.302073	standard
2.16075	0.314816	standard
2.16406	0.357589	standard
2.16631	0.356234	standard
2.18057	0.303811	standard
2.18543	0.115034	standard
2.19674	0.0788043	standard
2.19984	0.095652	standard
2.20247	0.0936064	standard
2.2164	0.0667539	standard
2.58281	0.114255	standard
2.60027	0.14365	standard
2.6025	0.128948	standard
2.61636	0.492143	standard
2.63588	1.00001	standard
2.65319	0.869554	standard
2.67293	0.437622	standard
2.68622	0.122579	standard
2.68944	0.133427	standard
2.70643	0.0925905	standard
3.85339	0.540376	standard
3.86727	0.608407	standard
3.8716	0.60833	standard
3.88541	0.540498	standard
2.07418	0.11786	standard
2.08865	0.235548	standard
2.10301	0.51699	standard
2.11764	0.697757	standard
2.13327	0.720637	standard
2.13649	0.46602	standard
2.14782	0.784478	standard
2.15321	0.439215	standard
2.16108	0.446232	standard
2.16447	0.553317	standard
2.16604	0.56123	standard
2.17741	0.502427	standard
2.18177	0.198339	standard
2.18984	0.148738	standard
2.19304	0.183483	standard
2.19496	0.179946	standard
2.20609	0.12979	standard
2.59169	0.225397	standard
2.60538	0.268387	standard
2.60796	0.24301	standard
2.61854	0.769387	standard
2.63208	0.838613	standard
2.63479	0.875165	standard
2.64072	0.806503	standard
2.64848	0.742416	standard
2.65398	0.856193	standard
2.6571	0.8096	standard
2.67035	0.708076	standard
2.68089	0.242496	standard
2.68384	0.257784	standard
2.69716	0.192611	standard
3.85656	0.899024	standard
3.86755	1.0001	standard
3.87125	1.00016	standard
3.88224	0.899018	standard
2.08152	0.106208	standard
2.09371	0.200194	standard
2.10548	0.421766	standard
2.11794	0.530287	standard
2.13045	0.492136	standard
2.14219	0.443073	standard
2.15087	0.346299	standard
2.15242	0.366011	standard
2.15545	0.316294	standard
2.16163	0.328926	standard
2.16505	0.44478	standard
2.16583	0.445818	standard
2.17545	0.406843	standard
2.17928	0.16533	standard
2.18552	0.131886	standard
2.18857	0.161474	standard
2.19013	0.158485	standard
2.19934	0.11576	standard
2.59749	0.204095	standard
2.60871	0.236444	standard
2.61119	0.218667	standard
2.61982	0.590376	standard
2.62216	0.291191	standard
2.63098	0.616424	standard
2.63357	0.623454	standard
2.64448	1.00015	standard
2.65517	0.624618	standard
2.65792	0.606093	standard
2.66886	0.553268	standard
2.67759	0.219816	standard
2.68024	0.225201	standard
2.69121	0.179919	standard
3.85874	0.722679	standard
3.86781	0.800498	standard
3.87099	0.800544	standard
3.88006	0.72271	standard
2.08658	0.147257	standard
2.09695	0.273387	standard
2.10705	0.531561	standard
2.11837	0.64287	standard
2.12857	0.590751	standard
2.13905	0.333296	standard
2.14509	0.319103	standard
2.15302	0.421475	standard
2.15431	0.440384	standard
2.15705	0.378443	standard
2.16221	0.393805	standard
2.1654	0.55796	standard
2.17406	0.52305	standard
2.17754	0.218113	standard
2.18263	0.178438	standard
2.18551	0.224978	standard
2.18663	0.217683	standard
2.19458	0.153839	standard
2.60145	0.274514	standard
2.61102	0.325164	standard
2.6134	0.302836	standard
2.62062	0.71321	standard
2.6228	0.375556	standard
2.63017	0.733794	standard
2.63255	0.738962	standard
2.64213	0.663735	standard
2.64687	0.687691	standard
2.65615	0.742623	standard
2.65864	0.72467	standard
2.66797	0.681796	standard
2.67529	0.300981	standard
2.67778	0.304761	standard
2.68715	0.255963	standard
3.86023	0.90749	standard
3.868	1.00083	standard
3.8708	1.00096	standard
3.87857	0.907524	standard
2.08856	0.155338	standard
2.09848	0.275949	standard
2.10774	0.538149	standard
2.11824	0.660013	standard
2.12773	0.569768	standard
2.13746	0.321173	standard
2.14659	0.309175	standard
2.1539	0.412661	standard
2.15511	0.430392	standard
2.15776	0.370543	standard
2.1624	0.385113	standard
2.16537	0.553859	standard
2.17356	0.513818	standard
2.17686	0.221852	standard
2.18153	0.187076	standard
2.18418	0.226492	standard
2.18539	0.217691	standard
2.1927	0.158509	standard
2.60304	0.284202	standard
2.61201	0.337453	standard
2.6142	0.318649	standard
2.62096	0.699662	standard
2.62303	0.38269	standard
2.62986	0.717015	standard
2.63216	0.72072	standard
2.64103	0.637281	standard
2.64787	0.658703	standard
2.65664	0.728804	standard
2.65893	0.708202	standard
2.66757	0.678008	standard
2.67449	0.313561	standard
2.67679	0.316543	standard
2.68546	0.270024	standard
3.86082	0.906787	standard
3.86809	1.00066	standard
3.87071	1.00097	standard
3.87788	0.907327	standard
2.09025	0.160134	standard
2.09953	0.286223	standard
2.10824	0.548576	standard
2.11799	0.652889	standard
2.12704	0.538682	standard
2.13617	0.310229	standard
2.14778	0.304228	standard
2.15469	0.410414	standard
2.1558	0.429179	standard
2.15835	0.365676	standard
2.16269	0.380294	standard
2.16558	0.574339	standard
2.17318	0.51302	standard
2.17616	0.228945	standard
2.18064	0.193901	standard
2.18309	0.234677	standard
2.18421	0.225227	standard
2.19111	0.164025	standard
2.60443	0.295848	standard
2.6128	0.344938	standard
2.615	0.327358	standard
2.62121	0.686	standard
2.62314	0.394467	standard
2.62956	0.717674	standard
2.63176	0.710408	standard
2.64003	0.625655	standard
2.64886	0.635049	standard
2.65698	0.711192	standard
2.65924	0.689838	standard
2.66593	0.442554	standard
2.66727	0.674566	standard
2.67369	0.322375	standard
2.676	0.32293	standard
2.68407	0.2842	standard
3.86132	0.911152	standard
3.86809	1.00081	standard
3.87061	1.00084	standard
3.87738	0.911178	standard
2.09312	0.167057	standard
2.10149	0.29825	standard
2.10912	0.558701	standard
2.1179	0.639783	standard
2.12566	0.51524	standard
2.13398	0.299949	standard
2.14996	0.2956	standard
2.15607	0.405201	standard
2.15699	0.42173	standard
2.15935	0.361302	standard
2.16308	0.373255	standard
2.16567	0.572128	standard
2.17248	0.521237	standard
2.17519	0.234126	standard
2.17904	0.201008	standard
2.18144	0.25188	standard
2.18217	0.245155	standard
2.18844	0.170976	standard
2.60671	0.310903	standard
2.61413	0.359188	standard
2.6161	0.346053	standard
2.62166	0.668799	standard
2.62337	0.412263	standard
2.62906	0.703103	standard
2.63097	0.700719	standard
2.63845	0.604307	standard
2.65045	0.613064	standard
2.65762	0.685563	standard
2.65974	0.666408	standard
2.6655	0.443375	standard
2.66688	0.676509	standard
2.67255	0.340037	standard
2.67462	0.347809	standard
2.68179	0.300665	standard
3.86221	0.909993	standard
3.86828	1.00055	standard
3.87052	1.00086	standard
3.87649	0.910598	standard
2.09431	0.169841	standard
2.10211	0.295602	standard
2.10952	0.554019	standard
2.11779	0.650953	standard
2.12516	0.524262	standard
2.13299	0.29666	standard
2.15085	0.297519	standard
2.15667	0.41124	standard
2.15748	0.423539	standard
2.15975	0.357614	standard
2.16328	0.369099	standard
2.16581	0.575674	standard
2.17219	0.527618	standard
2.1748	0.234972	standard
2.17834	0.20506	standard
2.18062	0.251441	standard
2.18142	0.243768	standard
2.18725	0.174405	standard
2.6077	0.31813	standard
2.61467	0.366112	standard
2.6166	0.353128	standard
2.6218	0.663896	standard
2.62348	0.414219	standard
2.62876	0.688352	standard
2.63068	0.685464	standard
2.63765	0.607189	standard
2.65115	0.605662	standard
2.65791	0.676963	standard
2.65994	0.659558	standard
2.66538	0.451174	standard
2.66668	0.67259	standard
2.6721	0.351102	standard
2.67402	0.356872	standard
2.6808	0.307239	standard
3.86261	0.911919	standard
3.86828	1.00079	standard
3.87042	1.00082	standard
3.87609	0.911828	standard
2.09541	0.172779	standard
2.1028	0.310503	standard
2.10982	0.564926	standard
2.11773	0.634024	standard
2.12466	0.507236	standard
2.1322	0.292611	standard
2.15164	0.294456	standard
2.15714	0.399064	standard
2.15799	0.411922	standard
2.16015	0.353572	standard
2.16348	0.36555	standard
2.16598	0.583149	standard
2.172	0.536293	standard
2.17441	0.238412	standard
2.17785	0.208157	standard
2.18003	0.257511	standard
2.1807	0.248553	standard
2.18625	0.173607	standard
2.60859	0.31743	standard
2.61517	0.37259	standard
2.617	0.360636	standard
2.622	0.658692	standard
2.62359	0.420848	standard
2.62856	0.681062	standard
2.63038	0.677716	standard
2.63706	0.599928	standard
2.65184	0.59731	standard
2.65821	0.670488	standard
2.66015	0.664144	standard
2.66546	0.479811	standard
2.66648	0.677962	standard
2.6716	0.356037	standard
2.67353	0.3607	standard
2.67991	0.314262	standard
3.863	0.91263	standard
3.86838	1.00081	standard
3.87042	1.0008	standard
3.8758	0.912589	standard
2.09729	0.1777	standard
2.10403	0.313084	standard
2.1103	0.553522	standard
2.11751	0.639432	standard
2.12387	0.503637	standard
2.13061	0.287029	standard
2.15303	0.288551	standard
2.15817	0.408026	standard
2.15876	0.418692	standard
2.16075	0.34216	standard
2.16377	0.354545	standard
2.16606	0.576211	standard
2.17148	0.515528	standard
2.17382	0.236345	standard
2.17685	0.213771	standard
2.17881	0.251699	standard
2.17958	0.243734	standard
2.18457	0.178486	standard
2.60998	0.328236	standard
2.61606	0.376951	standard
2.61769	0.373934	standard
2.6222	0.635298	standard
2.62371	0.422636	standard
2.62821	0.650402	standard
2.62989	0.659912	standard
2.63597	0.586519	standard
2.65293	0.584644	standard
2.65871	0.656988	standard
2.66044	0.650747	standard
2.66515	0.463153	standard
2.66629	0.657602	standard
2.6709	0.36994	standard
2.67264	0.373138	standard
2.67842	0.325972	standard
3.8635	0.911325	standard
3.86848	1.00055	standard
3.87032	1.00083	standard
3.8752	0.912136	standard
2.10007	0.185273	standard
2.10582	0.321336	standard
2.1111	0.565197	standard
2.11728	0.619608	standard
2.12258	0.480451	standard
2.12833	0.278119	standard
2.15531	0.280421	standard
2.15951	0.386939	standard
2.16008	0.396203	standard
2.16184	0.32947	standard
2.16436	0.344946	standard
2.16629	0.591488	standard
2.17089	0.527084	standard
2.17283	0.245582	standard
2.17536	0.221995	standard
2.17713	0.265736	standard
2.1777	0.259137	standard
2.18189	0.186657	standard
2.61226	0.346132	standard
2.61734	0.393644	standard
2.61879	0.392235	standard
2.6226	0.623196	standard
2.62382	0.443225	standard
2.62766	0.632501	standard
2.6291	0.63584	standard
2.63418	0.566606	standard
2.65462	0.565186	standard
2.65949	0.629119	standard
2.66105	0.62568	standard
2.66506	0.497514	standard
2.66589	0.653944	standard
2.66981	0.392182	standard
2.67126	0.393799	standard
2.67624	0.344307	standard
3.86439	0.911107	standard
3.86857	1.00087	standard
3.87013	1.00079	standard
3.87431	0.91111	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

DL-homocysteine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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