L-kynurenine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01257
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
	Note 1	17,19?16,18

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	16	17	18	19	20	21	22
16	6.782	7.495	0	8.027	0	0	0
17	0	7.399	8.444	0	0	0	0
18	0	0	6.857	0	0	0	0
19	0	0	0	7.808	0	0	0
20	0	0	0	0	3.695	-12.4	5.277
21	0	0	0	0	0	3.695	5.277
22	0	0	0	0	0	0	4.139

Spectra

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

PPM	Amplitude	Peak Type
3.68821	0.949916	standard
3.70127	1.00009	standard
4.12628	0.278037	standard
4.13933	0.485865	standard
4.15237	0.251536	standard
6.76237	0.240042	standard
6.78169	0.459258	standard
6.80106	0.256474	standard
6.84664	0.455013	standard
6.86774	0.487874	standard
7.37999	0.260646	standard
7.39987	0.425396	standard
7.41968	0.229497	standard
7.79834	0.470233	standard
7.81833	0.470225	standard
-0.968513	2.125e-06	standard
3.6259	0.557809	standard
3.74976	1.0	standard
4.02956	0.367564	standard
4.14638	0.312654	standard
4.28449	0.14165	standard
6.56985	0.144557	standard
6.746	0.492949	standard
6.94304	0.80313	standard
7.24032	0.373652	standard
7.41928	0.262251	standard
7.71746	0.43603	standard
7.91794	0.301031	standard
-0.941336	1.125e-06	standard
3.64817	0.69195	standard
3.7338	1.0	standard
4.0612	0.329671	standard
4.14637	0.37499	standard
4.23331	0.172366	standard
6.64414	0.174061	standard
6.77366	0.633904	standard
6.91416	0.700745	standard
7.28401	0.327192	standard
7.41147	0.313344	standard
7.54522	0.150141	standard
7.74727	0.452293	standard
7.87811	0.354914	standard
-0.985771	1.125e-06	standard
3.66017	0.765678	standard
3.72494	1.0	standard
4.07886	0.312523	standard
4.14361	0.411355	standard
4.20854	0.191679	standard
6.68003	0.190127	standard
6.77917	0.544283	standard
6.79502	0.526951	standard
6.87647	0.425485	standard
6.90385	0.582864	standard
7.3095	0.307855	standard
7.4076	0.366026	standard
7.50655	0.166796	standard
7.7612	0.471016	standard
7.8602	0.390423	standard
3.66417	0.789769	standard
3.72188	1.0	standard
4.08507	0.30712	standard
4.14271	0.423202	standard
4.20046	0.198549	standard
6.69182	0.195615	standard
6.77854	0.50511	standard
6.80535	0.484766	standard
6.864	0.383129	standard
6.89961	0.556422	standard
7.31851	0.30077	standard
7.40594	0.378827	standard
7.49399	0.174136	standard
7.76598	0.4727	standard
7.85432	0.401818	standard
3.66736	0.809939	standard
3.71937	1.0	standard
4.09009	0.303085	standard
4.14209	0.43194	standard
4.19402	0.20437	standard
6.70118	0.200144	standard
6.77875	0.483353	standard
6.81177	0.469373	standard
6.8554	0.366437	standard
6.89591	0.540387	standard
7.32593	0.29531	standard
7.40471	0.386397	standard
7.48406	0.179592	standard
7.76997	0.473949	standard
7.8496	0.409471	standard
3.6814	0.901094	standard
3.70751	1.00002	standard
4.1138	0.285731	standard
4.13991	0.469491	standard
4.16588	0.234208	standard
6.74235	0.222638	standard
6.78095	0.45274	standard
6.82058	0.344468	standard
6.83519	0.475756	standard
6.87768	0.498706	standard
7.36118	0.271546	standard
7.40083	0.413204	standard
7.4406	0.210548	standard
7.78864	0.476668	standard
7.82863	0.44298	standard
3.68595	0.933056	standard
3.70338	1.00004	standard
4.12205	0.280467	standard
4.13948	0.480575	standard
4.15688	0.24541	standard
6.75574	0.233996	standard
6.78149	0.45612	standard
6.80731	0.266239	standard
6.84297	0.450309	standard
6.8711	0.491063	standard
7.37366	0.264235	standard
7.40008	0.422831	standard
7.4266	0.222809	standard
7.79507	0.472274	standard
7.82175	0.460808	standard
3.68821	0.949905	standard
3.70127	1.00009	standard
4.12628	0.278051	standard
4.13933	0.485862	standard
4.15237	0.251544	standard
6.76237	0.240041	standard
6.78169	0.459256	standard
6.80106	0.256478	standard
6.84664	0.454997	standard
6.86774	0.487865	standard
7.37999	0.260645	standard
7.39987	0.425378	standard
7.41973	0.229375	standard
7.79834	0.47022	standard
7.81833	0.470212	standard
3.68953	0.96067	standard
3.69999	1.00026	standard
4.12883	0.277127	standard
4.13923	0.489869	standard
4.14963	0.255801	standard
6.76632	0.244977	standard
6.7818	0.459504	standard
6.79729	0.251769	standard
6.84882	0.459512	standard
6.86571	0.486364	standard
7.38385	0.256065	standard
7.39971	0.429071	standard
7.41562	0.236341	standard
7.80032	0.472934	standard
7.81631	0.472795	standard
3.69041	0.98296	standard
3.69915	1.00001	standard
4.1305	0.268846	standard
4.13924	0.495284	standard
4.14787	0.26955	standard
6.7689	0.249057	standard
6.7818	0.463849	standard
6.79472	0.253302	standard
6.85031	0.472321	standard
6.86437	0.483594	standard
7.38643	0.254174	standard
7.39968	0.432264	standard
7.41295	0.244659	standard
7.80161	0.478299	standard
7.81497	0.478299	standard
3.69105	0.985676	standard
3.69851	1.0003	standard
4.13168	0.268781	standard
4.13919	0.496033	standard
4.14659	0.269601	standard
6.77078	0.250174	standard
6.78186	0.463779	standard
6.79294	0.250619	standard
6.8513	0.472964	standard
6.86338	0.482744	standard
7.38831	0.251607	standard
7.39963	0.437861	standard
7.41097	0.246456	standard
7.8025	0.478492	standard
7.81398	0.478491	standard
3.6913	0.986401	standard
3.69827	1.00005	standard
4.13217	0.268932	standard
4.13919	0.496414	standard
4.1461	0.269808	standard
6.77157	0.250346	standard
6.78191	0.466049	standard
6.79225	0.250705	standard
6.85169	0.473579	standard
6.86298	0.482747	standard
7.389	0.2515	standard
7.39963	0.432769	standard
7.41018	0.246962	standard
7.80289	0.478999	standard
7.81358	0.478998	standard
3.69154	0.987977	standard
3.69807	1.00007	standard
4.13266	0.26952	standard
4.13919	0.496643	standard
4.14571	0.269518	standard
6.77226	0.250558	standard
6.78191	0.46436	standard
6.79155	0.25085	standard
6.85209	0.478548	standard
6.86259	0.478389	standard
7.38969	0.249376	standard
7.39959	0.434182	standard
7.40959	0.249083	standard
7.80329	0.479241	standard
7.81329	0.479241	standard
3.69189	0.999393	standard
3.69773	1.0003	standard
4.13335	0.270939	standard
4.13919	0.500108	standard
4.14492	0.272008	standard
6.7733	0.251975	standard
6.78186	0.468434	standard
6.79047	0.252222	standard
6.85268	0.481376	standard
6.86209	0.481266	standard
7.39078	0.25099	standard
7.39959	0.442211	standard
7.4084	0.250992	standard
7.80378	0.482362	standard
7.81269	0.482362	standard
3.69203	1.00031	standard
3.69753	1.00031	standard
4.13364	0.270561	standard
4.13919	0.499545	standard
4.14463	0.271684	standard
6.77374	0.25173	standard
6.78191	0.471297	standard
6.79007	0.251902	standard
6.85298	0.481233	standard
6.86179	0.48114	standard
7.39118	0.250557	standard
7.39959	0.437622	standard
7.4079	0.250911	standard
7.80408	0.48207	standard
7.81249	0.48207	standard
3.69218	0.999182	standard
3.69743	1.0003	standard
4.13394	0.271556	standard
4.13914	0.500598	standard
4.14434	0.271556	standard
6.77414	0.251818	standard
6.78191	0.47026	standard
6.78967	0.251965	standard
6.85318	0.481368	standard
6.8616	0.481288	standard
7.39157	0.250635	standard
7.39959	0.433512	standard
7.40751	0.251005	standard
7.80428	0.4823	standard
7.8123	0.4823	standard
3.69243	1.0003	standard
3.69719	0.998952	standard
4.13443	0.271728	standard
4.13914	0.500653	standard
4.14384	0.271728	standard
6.77483	0.251626	standard
6.78191	0.467283	standard
6.78898	0.251737	standard
6.85358	0.481219	standard
6.8612	0.481159	standard
7.39237	0.251014	standard
7.39954	0.434304	standard
7.40681	0.250606	standard
7.80458	0.48199	standard
7.8119	0.48199	standard
3.69282	1.0003	standard
3.69685	1.0003	standard
4.13511	0.271031	standard
4.13914	0.500019	standard
4.14316	0.271031	standard
6.77597	0.251078	standard
6.78196	0.468927	standard
6.78789	0.251868	standard
6.85417	0.481134	standard
6.86061	0.481098	standard
7.39345	0.250898	standard
7.39954	0.441174	standard
7.40563	0.250899	standard
7.80517	0.48222	standard
7.81131	0.48222	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-kynurenine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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