Thymidine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01561
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	18	19	20	23	28	21	22	26	27	24	25
18	1.886	-14.9	-14.9	0	0	0	0	0	0	0	0
19	0	1.886	-14.9	0	0	0	0	0	0	0	0
20	0	0	1.886	0	0	0	0	0	0	0	0
23	0	0	0	7.644	0	0	0	0	0	0	0
28	0	0	0	0	6.285	6.749	6.749	0	0	0	0
21	0	0	0	0	0	2.369	-12.999	5.267	0	0	0
22	0	0	0	0	0	0	2.369	5.267	0	0	0
26	0	0	0	0	0	0	0	4.464	3.802	0	0
27	0	0	0	0	0	0	0	0	4.017	4.988	3.375
24	0	0	0	0	0	0	0	0	0	3.762	-12.361
25	0	0	0	0	0	0	0	0	0	0	3.835

Spectra

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

PPM	Amplitude	Peak Type
1.88582	1.0	standard
2.35376	0.177046	standard
2.36734	0.230809	standard
2.37018	0.230808	standard
2.38376	0.177043	standard
3.73706	0.0522268	standard
3.74943	0.0576	standard
3.7679	0.116205	standard
3.78026	0.128006	standard
3.81803	0.121323	standard
3.82645	0.132033	standard
3.84887	0.0555877	standard
3.85729	0.0580059	standard
4.00199	0.0557096	standard
4.01114	0.109106	standard
4.02283	0.101862	standard
4.03207	0.0481562	standard
4.4462	0.0496703	standard
4.45914	0.105381	standard
4.46894	0.105536	standard
4.48184	0.048122	standard
6.26859	0.0873467	standard
6.28538	0.170068	standard
6.30228	0.0873046	standard
7.64448	0.332767	standard
1.88583	1.0	standard
2.21614	0.164201	standard
2.34964	0.233053	standard
2.37972	0.229034	standard
2.51372	0.193649	standard
3.76714	0.183685	standard
3.83523	0.484898	standard
3.97503	0.146809	standard
4.05379	0.0910191	standard
4.09495	0.0715881	standard
4.17653	0.044535	standard
4.30165	0.0674734	standard
4.42901	0.110333	standard
4.51773	0.082953	standard
4.64474	0.0380211	standard
6.1207	0.094681	standard
6.28895	0.166986	standard
6.45732	0.081283	standard
7.64448	0.333171	standard
1.88582	1.0	standard
2.26744	0.167521	standard
2.35745	0.233994	standard
2.37646	0.231088	standard
2.46673	0.188381	standard
3.5407	0.00794412	standard
3.62441	0.0122541	standard
3.74548	0.143944	standard
3.77607	0.184754	standard
3.82634	0.434125	standard
3.9283	0.0948402	standard
3.98545	0.135459	standard
4.04311	0.088553	standard
4.06281	0.0826901	standard
4.12262	0.0411484	standard
4.35118	0.059958	standard
4.43706	0.110728	standard
4.49936	0.0911471	standard
4.58483	0.0408193	standard
6.17469	0.0916307	standard
6.28694	0.169031	standard
6.39928	0.0838761	standard
7.64448	0.331977	standard
1.88582	1.0	standard
2.29301	0.170844	standard
2.36072	0.234097	standard
2.37474	0.231352	standard
2.44267	0.184565	standard
3.60249	0.0105391	standard
3.66408	0.0151331	standard
3.75627	0.149424	standard
3.78467	0.188403	standard
3.82022	0.364781	standard
3.94798	0.0848722	standard
3.99218	0.127298	standard
4.03856	0.087283	standard
4.04989	0.0891581	standard
4.09561	0.041927	standard
4.37799	0.056363	standard
4.44259	0.110227	standard
4.49016	0.095308	standard
4.55445	0.042842	standard
6.20199	0.0893882	standard
6.28625	0.1697	standard
6.37049	0.0858787	standard
7.64448	0.333183	standard
1.88582	1.0	standard
2.30151	0.172143	standard
2.36174	0.23411	standard
2.37415	0.230845	standard
2.4346	0.182899	standard
3.62262	0.0122812	standard
3.67723	0.016793	standard
3.7594	0.148684	standard
3.78829	0.191284	standard
3.81654	0.320804	standard
3.95542	0.0848104	standard
3.99476	0.123686	standard
4.04581	0.091438	standard
4.08662	0.0424366	standard
4.38712	0.0555451	standard
4.44458	0.110163	standard
4.48715	0.0967923	standard
4.54436	0.0435807	standard
6.21117	0.0875465	standard
6.28605	0.169834	standard
6.36098	0.0875425	standard
7.64448	0.333459	standard
1.88582	1.0	standard
2.30828	0.172617	standard
2.36255	0.233975	standard
2.37365	0.231211	standard
2.42812	0.182089	standard
3.63859	0.0139804	standard
3.68759	0.0185351	standard
3.76173	0.147242	standard
3.79161	0.197254	standard
3.8114	0.285618	standard
3.82045	0.270017	standard
3.91354	0.0214774	standard
3.96004	0.0762336	standard
3.99671	0.12203	standard
4.04258	0.0931658	standard
4.07946	0.0429013	standard
4.39453	0.0548541	standard
4.44625	0.110081	standard
4.48476	0.0979169	standard
4.53627	0.044038	standard
6.21855	0.0874758	standard
6.28593	0.169807	standard
6.35335	0.0874693	standard
7.64448	0.333248	standard
1.88582	1.0	standard
2.33868	0.176512	standard
2.36594	0.232052	standard
2.37138	0.232053	standard
2.39861	0.176563	standard
3.7069	0.0308503	standard
3.73142	0.0361284	standard
3.76859	0.131992	standard
3.7933	0.177622	standard
3.80601	0.157959	standard
3.82317	0.165689	standard
3.86793	0.0340185	standard
3.88486	0.0357003	standard
3.98752	0.0592983	standard
4.00606	0.11455	standard
4.02913	0.0992931	standard
4.04762	0.0460592	standard
4.4287	0.0504651	standard
4.45457	0.107552	standard
4.47414	0.102346	standard
4.49995	0.047184	standard
6.25184	0.0870927	standard
6.28548	0.169521	standard
6.31922	0.0870726	standard
7.64448	0.328782	standard
1.88582	1.0	standard
2.34876	0.176838	standard
2.36692	0.231855	standard
2.3706	0.231866	standard
2.38871	0.176989	standard
3.72745	0.0436007	standard
3.74388	0.0491061	standard
3.76861	0.122694	standard
3.78503	0.141131	standard
3.81368	0.12979	standard
3.8249	0.143988	standard
3.85483	0.0467753	standard
3.8661	0.0491085	standard
3.99707	0.0570194	standard
4.00946	0.111532	standard
4.02495	0.0999389	standard
4.03718	0.0477412	standard
4.44038	0.0499813	standard
4.4576	0.105514	standard
4.47066	0.105042	standard
4.48786	0.0478151	standard
6.26294	0.0872476	standard
6.28543	0.169838	standard
6.30792	0.0872477	standard
7.64448	0.331675	standard
1.88582	1.0	standard
2.35376	0.177099	standard
2.36734	0.230903	standard
2.37018	0.230903	standard
2.38376	0.177096	standard
3.73706	0.0522338	standard
3.74943	0.057609	standard
3.7679	0.116247	standard
3.78026	0.128055	standard
3.81803	0.121369	standard
3.82645	0.132086	standard
3.84887	0.0555967	standard
3.85729	0.0580149	standard
4.00199	0.0557327	standard
4.01114	0.109151	standard
4.02283	0.101903	standard
4.03207	0.0481743	standard
4.4462	0.0496943	standard
4.45913	0.105462	standard
4.46894	0.105563	standard
4.48184	0.0481379	standard
6.26859	0.0873718	standard
6.28538	0.170115	standard
6.30228	0.0873306	standard
7.64448	0.333117	standard
1.88582	1.0	standard
2.35678	0.176805	standard
2.36766	0.231578	standard
2.36986	0.231558	standard
2.38079	0.176622	standard
3.74251	0.058073	standard
3.75241	0.0631392	standard
3.7672	0.11141	standard
3.77709	0.119862	standard
3.8209	0.11596	standard
3.82755	0.124298	standard
3.84558	0.0615784	standard
3.8523	0.0638353	standard
4.00484	0.054906	standard
4.01226	0.108194	standard
4.02162	0.101725	standard
4.02903	0.0482765	standard
4.44976	0.0487657	standard
4.46007	0.105802	standard
4.46794	0.105503	standard
4.47829	0.0487399	standard
6.27186	0.0871297	standard
6.28538	0.169695	standard
6.29891	0.0871296	standard
7.64448	0.33029	standard
1.88582	1.0	standard
2.35881	0.177038	standard
2.36789	0.232152	standard
2.36973	0.232175	standard
2.37876	0.177281	standard
3.74603	0.0623891	standard
3.75429	0.0662933	standard
3.7666	0.10824	standard
3.77491	0.114702	standard
3.82287	0.11235	standard
3.82845	0.119197	standard
3.8435	0.0670815	standard
3.84908	0.0682924	standard
4.00681	0.0544859	standard
4.01296	0.10739	standard
4.02082	0.101996	standard
4.02696	0.0489524	standard
4.45213	0.0488824	standard
4.46074	0.105745	standard
4.46725	0.105431	standard
4.47592	0.0488428	standard
6.27413	0.0873577	standard
6.28538	0.170061	standard
6.29663	0.0873577	standard
7.64448	0.333331	standard
1.88582	1.0	standard
2.36024	0.1771	standard
2.36806	0.233832	standard
2.36956	0.233836	standard
2.37738	0.177093	standard
3.74845	0.0665119	standard
3.75558	0.0693244	standard
3.76611	0.105653	standard
3.77323	0.109962	standard
3.82445	0.111075	standard
3.82915	0.115653	standard
3.8421	0.070371	standard
3.8468	0.0706436	standard
4.00829	0.0533966	standard
4.01358	0.106203	standard
4.0202	0.103832	standard
4.02549	0.0504302	standard
4.4538	0.0488363	standard
4.4612	0.105751	standard
4.46679	0.10523	standard
4.47414	0.0489814	standard
6.27572	0.0873467	standard
6.28533	0.170116	standard
6.29504	0.0872755	standard
7.64448	0.333306	standard
1.88582	1.0	standard
2.36084	0.177432	standard
2.36803	0.232264	standard
2.36949	0.232203	standard
2.37678	0.177195	standard
3.74945	0.0678709	standard
3.75608	0.0706265	standard
3.76591	0.104695	standard
3.77253	0.107962	standard
3.82505	0.109732	standard
3.82945	0.11285	standard
3.8415	0.0714908	standard
3.84601	0.0717954	standard
4.00888	0.0528706	standard
4.01376	0.105012	standard
4.02001	0.102506	standard
4.0249	0.050623	standard
4.4545	0.0489458	standard
4.46135	0.105744	standard
4.46665	0.106361	standard
4.47345	0.0489947	standard
6.27641	0.0874649	standard
6.28533	0.170287	standard
6.29435	0.0873876	standard
7.64448	0.332278	standard
1.88582	1.0	standard
2.36133	0.177249	standard
2.3681	0.23101	standard
2.36952	0.231009	standard
2.37629	0.177251	standard
3.75024	0.068979	standard
3.75647	0.0716915	standard
3.76571	0.104935	standard
3.77194	0.106682	standard
3.82554	0.108298	standard
3.82975	0.111245	standard
3.84101	0.0726728	standard
3.84522	0.0729534	standard
4.00937	0.0528669	standard
4.01398	0.105816	standard
4.01979	0.104192	standard
4.02441	0.0505621	standard
4.45509	0.0489177	standard
4.4615	0.10614	standard
4.46643	0.105126	standard
4.47286	0.0490341	standard
6.27691	0.0873817	standard
6.28533	0.170214	standard
6.29375	0.0873817	standard
7.64448	0.333332	standard
1.88582	1.0	standard
2.36213	0.177221	standard
2.36817	0.230439	standard
2.36945	0.230438	standard
2.37549	0.177222	standard
3.75163	0.0708949	standard
3.75717	0.0728007	standard
3.76541	0.103234	standard
3.77095	0.104596	standard
3.82653	0.106593	standard
3.83025	0.109239	standard
3.84021	0.0754634	standard
3.84393	0.0750322	standard
4.01015	0.0525437	standard
4.01428	0.105643	standard
4.01948	0.104385	standard
4.02352	0.0508364	standard
4.45608	0.0489952	standard
4.46182	0.105174	standard
4.46612	0.105174	standard
4.47187	0.0489941	standard
6.2779	0.0874699	standard
6.28533	0.170305	standard
6.29286	0.0873766	standard
7.64448	0.333899	standard
1.88582	1.0	standard
2.36252	0.177081	standard
2.3683	0.236744	standard
2.36932	0.236743	standard
2.3751	0.177082	standard
3.75222	0.071577	standard
3.75746	0.0735477	standard
3.76521	0.102391	standard
3.77045	0.103482	standard
3.82692	0.106508	standard
3.83045	0.108237	standard
3.83991	0.0761142	standard
3.84344	0.075007	standard
4.01055	0.0523344	standard
4.01438	0.104826	standard
4.0193	0.103831	standard
4.02323	0.0510175	standard
4.45647	0.0488801	standard
4.46192	0.105091	standard
4.46602	0.105091	standard
4.47148	0.0488792	standard
6.2783	0.0873559	standard
6.28533	0.170085	standard
6.29247	0.0872566	standard
7.64448	0.332077	standard
1.88582	1.0	standard
2.36282	0.177416	standard
2.36826	0.232404	standard
2.36936	0.232404	standard
2.3748	0.177417	standard
3.75272	0.0731327	standard
3.75776	0.0743917	standard
3.76511	0.101951	standard
3.77006	0.102043	standard
3.82722	0.105652	standard
3.83065	0.106861	standard
3.83961	0.0770707	standard
3.84294	0.0760585	standard
4.01085	0.0517924	standard
4.0145	0.105417	standard
4.01918	0.105019	standard
4.02284	0.0517594	standard
4.45687	0.0490048	standard
4.46202	0.105576	standard
4.46592	0.105577	standard
4.47108	0.0490028	standard
6.27859	0.0874667	standard
6.28533	0.170419	standard
6.29207	0.0874667	standard
7.64448	0.334205	standard
1.88582	1.0	standard
2.36331	0.176854	standard
2.36837	0.236254	standard
2.36925	0.236291	standard
2.37426	0.17652	standard
3.75361	0.074294	standard
3.75816	0.0755778	standard
3.76481	0.10138	standard
3.76936	0.10049	standard
3.82791	0.104469	standard
3.83095	0.105219	standard
3.83912	0.078175	standard
3.84215	0.0772115	standard
4.01133	0.0515354	standard
4.01469	0.104022	standard
4.01899	0.104021	standard
4.02235	0.0515345	standard
4.45746	0.0487303	standard
4.46223	0.104983	standard
4.46571	0.104983	standard
4.47049	0.0487303	standard
6.27919	0.0872707	standard
6.28533	0.170069	standard
6.29147	0.0872717	standard
7.64448	0.332176	standard
1.88582	1.0	standard
2.36421	0.177208	standard
2.36844	0.236499	standard
2.36918	0.236499	standard
2.37341	0.177208	standard
3.755	0.0764327	standard
3.75875	0.0776533	standard
3.76451	0.0996341	standard
3.76827	0.0987258	standard
3.8289	0.102629	standard
3.83144	0.103333	standard
3.83842	0.08032	standard
3.84096	0.0794403	standard
4.01222	0.0518641	standard
4.01502	0.105974	standard
4.01868	0.103831	standard
4.02146	0.0517508	standard
4.45844	0.0487479	standard
4.46243	0.106089	standard
4.46552	0.106089	standard
4.4695	0.0487479	standard
6.28018	0.0874099	standard
6.28533	0.170214	standard
6.29058	0.0872765	standard
7.64448	0.333333	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Thymidine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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