2-Deoxycytidine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01450
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1
	Note 1	17?18

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	19	20	23	24	25	17	18	21	22
19	2.287	-13.221	6.586	0	6.516	0	0	0	0
20	0	2.422	4.083	0	6.516	0	0	0	0
23	0	0	4.431	3.949	0	0	0	0	0
24	0	0	0	4.051	0	0	0	3.43	5.165
25	0	0	0	0	6.26	0	0	0	0
17	0	0	0	0	0	7.819	7.493	0	0
18	0	0	0	0	0	0	6.038	0	0
21	0	0	0	0	0	0	0	3.833	-12.408
22	0	0	0	0	0	0	0	0	3.754

Spectra

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

PPM	Amplitude	Peak Type
2.25957	0.212333	standard
2.27261	0.4145	standard
2.28586	0.511115	standard
2.29908	0.602983	standard
2.31211	0.310178	standard
2.39994	0.319431	standard
2.40824	0.364615	standard
2.41281	0.366052	standard
2.42116	0.351711	standard
2.42617	0.266223	standard
2.4346	0.253041	standard
2.43929	0.25012	standard
2.44758	0.21826	standard
3.73438	0.352895	standard
3.74467	0.381272	standard
3.75917	0.644578	standard
3.76946	0.686725	standard
3.81931	0.670652	standard
3.82607	0.713068	standard
3.8441	0.375086	standard
3.85086	0.385651	standard
4.03876	0.312878	standard
4.04642	0.615588	standard
4.05614	0.58233	standard
4.06365	0.289419	standard
4.41663	0.292726	standard
4.42471	0.561687	standard
4.42993	0.4314	standard
4.43236	0.424442	standard
4.43768	0.557503	standard
4.44575	0.284956	standard
6.03053	0.994432	standard
6.04559	0.994454	standard
6.24706	0.514392	standard
6.26004	1.0	standard
6.27312	0.513996	standard
7.81142	0.99428	standard
7.82648	0.99428	standard
1.85096	0.0126871	standard
2.01521	0.0231531	standard
2.1847	0.212119	standard
2.22586	0.227033	standard
2.34194	0.523975	standard
2.49721	0.395313	standard
2.71457	0.0218311	standard
2.82993	0.0111611	standard
3.71556	0.273116	standard
3.75956	0.395883	standard
3.83303	1.0	standard
3.91827	0.27888	standard
4.006	0.301116	standard
4.0888	0.197107	standard
4.12838	0.169699	standard
4.21601	0.127678	standard
4.26664	0.167788	standard
4.38343	0.209527	standard
4.51451	0.163399	standard
4.61746	0.0797071	standard
5.93961	0.340069	standard
6.12343	0.51838	standard
6.26323	0.380157	standard
6.42583	0.180985	standard
7.73022	0.405336	standard
7.91737	0.332626	standard
2.00837	0.0216763	standard
2.11519	0.0383121	standard
2.22862	0.213912	standard
2.28201	0.243674	standard
2.33591	0.456653	standard
2.38622	0.294718	standard
2.44052	0.305335	standard
2.46098	0.293686	standard
2.5777	0.0295812	standard
2.60725	0.0318443	standard
2.68363	0.0184041	standard
3.53336	0.0208161	standard
3.61851	0.031037	standard
3.73916	0.35924	standard
3.77118	0.445324	standard
3.82313	1.0	standard
3.95793	0.205215	standard
4.01826	0.311359	standard
4.07888	0.212	standard
4.09687	0.206123	standard
4.15876	0.107566	standard
4.31679	0.150674	standard
4.39013	0.228008	standard
4.41235	0.197155	standard
4.45946	0.161386	standard
4.48566	0.200163	standard
4.55523	0.096756	standard
5.97354	0.387925	standard
6.09854	0.46082	standard
6.15227	0.262358	standard
6.26153	0.416607	standard
6.36995	0.205995	standard
7.75868	0.437827	standard
7.88348	0.384314	standard
2.08477	0.0374451	standard
2.1648	0.0666693	standard
2.2496	0.256356	standard
2.32839	0.53841	standard
2.36627	0.359819	standard
2.39226	0.379687	standard
2.40637	0.373387	standard
2.44609	0.2921	standard
2.53157	0.0468243	standard
2.55505	0.049929	standard
2.61135	0.0327051	standard
3.59502	0.035781	standard
3.65817	0.048634	standard
3.74953	0.450956	standard
3.7809	0.565218	standard
3.81588	1.0	standard
3.9362	0.068796	standard
3.97834	0.245798	standard
4.02537	0.36502	standard
4.07369	0.265829	standard
4.08419	0.273789	standard
4.13155	0.13311	standard
4.34375	0.175172	standard
4.39713	0.285304	standard
4.41873	0.231902	standard
4.44866	0.201829	standard
4.47193	0.26267	standard
4.5239	0.126949	standard
5.99009	0.489979	standard
6.08368	0.544329	standard
6.17948	0.281027	standard
6.26088	0.517263	standard
6.34222	0.262233	standard
7.77335	0.53691	standard
7.86693	0.487407	standard
2.10974	0.048127	standard
2.18093	0.0874644	standard
2.2561	0.292474	standard
2.32526	0.707572	standard
2.37038	0.398397	standard
2.39483	0.548139	standard
2.44094	0.31611	standard
2.5167	0.0590336	standard
2.53817	0.062626	standard
2.58773	0.0428992	standard
3.61514	0.047442	standard
3.67118	0.062359	standard
3.75257	0.512807	standard
3.78483	0.664323	standard
3.80978	1.0	standard
3.9208	0.0711712	standard
3.98588	0.242645	standard
4.02792	0.414042	standard
4.08024	0.320354	standard
4.12247	0.15362	standard
4.35302	0.196269	standard
4.40004	0.327913	standard
4.42061	0.262328	standard
4.44564	0.23244	standard
4.46744	0.306295	standard
4.51349	0.149299	standard
5.99554	0.566259	standard
6.07871	0.617816	standard
6.18838	0.311998	standard
6.2607	0.593439	standard
6.333	0.305788	standard
7.77831	0.612136	standard
7.86147	0.563909	standard
2.12941	0.0577051	standard
2.1936	0.105771	standard
2.26108	0.31814	standard
2.32657	0.797916	standard
2.3748	0.451967	standard
2.39075	0.615138	standard
2.43701	0.328076	standard
2.5051	0.0698746	standard
2.52483	0.0740801	standard
2.56907	0.052447	standard
3.63109	0.0587611	standard
3.68145	0.0751848	standard
3.75478	0.550443	standard
3.78875	0.76048	standard
3.80502	1.00001	standard
3.81975	0.90957	standard
3.91009	0.0791134	standard
3.94523	0.084628	standard
3.99206	0.250198	standard
4.02997	0.445612	standard
4.07709	0.353381	standard
4.1152	0.168038	standard
4.36054	0.209117	standard
4.40255	0.356707	standard
4.42205	0.282016	standard
4.4434	0.253503	standard
4.46384	0.338943	standard
4.50516	0.165085	standard
5.9999	0.619458	standard
6.07474	0.665727	standard
6.19548	0.336552	standard
6.26058	0.644574	standard
6.32562	0.332175	standard
7.78227	0.661232	standard
7.85711	0.617361	standard
2.21383	0.15265	standard
2.2463	0.293051	standard
2.27961	0.502064	standard
2.31237	0.725974	standard
2.34486	0.395123	standard
2.37029	0.398437	standard
2.39143	0.447439	standard
2.40246	0.440622	standard
2.42373	0.411103	standard
2.43561	0.218525	standard
2.45744	0.181095	standard
2.46856	0.1823	standard
2.48967	0.150782	standard
3.69901	0.196431	standard
3.72437	0.225564	standard
3.76094	0.76064	standard
3.7864	0.963656	standard
3.80388	0.86232	standard
3.82124	0.93389	standard
3.86589	0.21604	standard
3.88317	0.220583	standard
4.02073	0.332793	standard
4.03985	0.648192	standard
4.06373	0.571654	standard
4.08281	0.274289	standard
4.39525	0.298739	standard
4.4156	0.55592	standard
4.42763	0.425493	standard
4.43534	0.408813	standard
4.44758	0.553559	standard
4.46787	0.274756	standard
6.01913	0.980111	standard
6.0566	1.0	standard
6.22764	0.512683	standard
6.26019	0.995243	standard
6.29273	0.512058	standard
7.80041	0.998856	standard
7.83778	0.97932	standard
2.23985	0.18402	standard
2.26155	0.357551	standard
2.28366	0.507571	standard
2.30558	0.662601	standard
2.32738	0.343615	standard
2.38618	0.351335	standard
2.40007	0.401732	standard
2.40769	0.400422	standard
2.42166	0.380125	standard
2.42992	0.242353	standard
2.44413	0.219589	standard
2.4517	0.218386	standard
2.4656	0.186696	standard
3.71941	0.271447	standard
3.73645	0.302292	standard
3.76077	0.708607	standard
3.77778	0.799796	standard
3.8118	0.746072	standard
3.82322	0.819186	standard
3.85314	0.291716	standard
3.86452	0.301659	standard
4.03068	0.321075	standard
4.04347	0.631973	standard
4.05952	0.578428	standard
4.07211	0.282877	standard
4.40705	0.296125	standard
4.42054	0.560873	standard
4.42903	0.428262	standard
4.43358	0.41773	standard
4.44211	0.558182	standard
4.45552	0.28002	standard
6.02547	0.994958	standard
6.05045	0.99506	standard
6.23839	0.514576	standard
6.26009	1.00022	standard
6.28174	0.514608	standard
7.80656	0.994684	standard
7.83144	0.994683	standard
2.25224	0.201158	standard
2.26864	0.392402	standard
2.2852	0.50891	standard
2.30166	0.625732	standard
2.31796	0.322605	standard
2.39469	0.331676	standard
2.40498	0.377452	standard
2.41081	0.377783	standard
2.42126	0.362313	standard
2.4275	0.256722	standard
2.43809	0.240631	standard
2.44382	0.238312	standard
2.45421	0.206094	standard
3.72893	0.319942	standard
3.7417	0.349841	standard
3.75991	0.670209	standard
3.77273	0.729371	standard
3.81634	0.69948	standard
3.82487	0.753837	standard
3.84728	0.340717	standard
3.85586	0.351501	standard
4.0357	0.315073	standard
4.04528	0.618242	standard
4.05736	0.583964	standard
4.0668	0.286654	standard
4.41308	0.294468	standard
4.42309	0.560777	standard
4.4296	0.428244	standard
4.43284	0.420626	standard
4.43936	0.558047	standard
4.4494	0.281756	standard
6.02864	0.994521	standard
6.04738	0.994563	standard
6.24379	0.514348	standard
6.26004	1.0	standard
6.27629	0.514274	standard
7.80963	0.994286	standard
7.82837	0.994286	standard
2.25957	0.212307	standard
2.27261	0.414453	standard
2.28586	0.511021	standard
2.29908	0.602849	standard
2.31211	0.310104	standard
2.39994	0.319349	standard
2.40824	0.364499	standard
2.41281	0.365935	standard
2.42116	0.351608	standard
2.42617	0.266155	standard
2.4346	0.252987	standard
2.43929	0.250068	standard
2.44758	0.21823	standard
3.73438	0.352874	standard
3.74467	0.381238	standard
3.75917	0.644425	standard
3.76946	0.68655	standard
3.81931	0.670478	standard
3.82607	0.712873	standard
3.8441	0.37505	standard
3.85086	0.385616	standard
4.03876	0.312808	standard
4.04642	0.615519	standard
4.05615	0.581078	standard
4.06365	0.289299	standard
4.41663	0.292652	standard
4.42471	0.561555	standard
4.42993	0.431237	standard
4.43236	0.424282	standard
4.43768	0.557374	standard
4.44575	0.284887	standard
6.03053	0.994491	standard
6.04549	0.994512	standard
6.24706	0.51432	standard
6.26004	1.0	standard
6.27302	0.514258	standard
7.81142	0.994338	standard
7.82638	0.994338	standard
2.26433	0.220006	standard
2.27523	0.430096	standard
2.28626	0.510728	standard
2.29729	0.5872	standard
2.30814	0.301818	standard
2.40351	0.311057	standard
2.4104	0.353235	standard
2.41432	0.355461	standard
2.42116	0.344131	standard
2.42541	0.271901	standard
2.4324	0.261939	standard
2.43633	0.25887	standard
2.44322	0.226604	standard
3.73784	0.376717	standard
3.74646	0.403177	standard
3.75857	0.626033	standard
3.76708	0.658208	standard
3.82138	0.648669	standard
3.82707	0.683717	standard
3.84201	0.399142	standard
3.84769	0.408627	standard
4.04082	0.314285	standard
4.04713	0.611735	standard
4.0553	0.58412	standard
4.06159	0.286213	standard
4.419	0.287427	standard
4.42573	0.56109	standard
4.43015	0.425234	standard
4.43224	0.426113	standard
4.4366	0.560044	standard
4.44328	0.288026	standard
6.03181	0.994604	standard
6.0443	0.994616	standard
6.24924	0.514413	standard
6.26004	1.0	standard
6.27094	0.513992	standard
7.81271	0.994497	standard
7.8252	0.994497	standard
2.2677	0.225571	standard
2.27707	0.440903	standard
2.28649	0.512387	standard
2.29591	0.575739	standard
2.30527	0.295472	standard
2.40608	0.305214	standard
2.41197	0.346444	standard
2.41532	0.348765	standard
2.42126	0.337847	standard
2.42493	0.276166	standard
2.43091	0.268975	standard
2.43425	0.265672	standard
2.44015	0.232894	standard
3.74032	0.394621	standard
3.74765	0.419605	standard
3.75807	0.611806	standard
3.76539	0.636961	standard
3.82286	0.632614	standard
3.82776	0.662225	standard
3.84061	0.421108	standard
3.84552	0.425954	standard
4.0423	0.311977	standard
4.04776	0.615349	standard
4.05468	0.586199	standard
4.06011	0.287682	standard
4.42078	0.287797	standard
4.42652	0.560639	standard
4.43034	0.427806	standard
4.43206	0.42879	standard
4.43581	0.558988	standard
4.4415	0.288524	standard
6.03271	0.994688	standard
6.04341	0.994696	standard
6.25073	0.514166	standard
6.26004	1.0	standard
6.26935	0.514155	standard
7.8136	0.994609	standard
7.8243	0.994609	standard
2.26909	0.22796	standard
2.27776	0.445205	standard
2.28659	0.512291	standard
2.29541	0.571319	standard
2.30408	0.293372	standard
2.40717	0.302922	standard
2.41266	0.343095	standard
2.41582	0.345604	standard
2.42136	0.336562	standard
2.42474	0.279173	standard
2.43031	0.272971	standard
2.43336	0.269624	standard
2.43886	0.235468	standard
3.74131	0.401829	standard
3.74814	0.426154	standard
3.75787	0.606233	standard
3.7647	0.628764	standard
3.82356	0.627715	standard
3.82806	0.655196	standard
3.84012	0.433174	standard
3.84462	0.434022	standard
4.04289	0.312188	standard
4.04794	0.612261	standard
4.05437	0.587578	standard
4.05952	0.287781	standard
4.42147	0.288102	standard
4.42682	0.561452	standard
4.4303	0.42662	standard
4.43198	0.426626	standard
4.43547	0.561453	standard
4.44081	0.28811	standard
6.0331	0.995084	standard
6.04302	0.99509	standard
6.25132	0.514071	standard
6.26004	1.0	standard
6.26876	0.514062	standard
7.81389	0.994679	standard
7.82391	0.994679	standard
2.27018	0.229697	standard
2.27836	0.448737	standard
2.28665	0.50983	standard
2.29491	0.567125	standard
2.30309	0.291065	standard
2.40806	0.300612	standard
2.41326	0.34269	standard
2.41612	0.34517	standard
2.42136	0.334096	standard
2.42454	0.280082	standard
2.42981	0.274827	standard
2.43267	0.271508	standard
2.43787	0.237173	standard
3.7421	0.406853	standard
3.74854	0.42295	standard
3.75767	0.60063	standard
3.76411	0.620484	standard
3.82415	0.632388	standard
3.82836	0.648802	standard
3.83962	0.439164	standard
3.84383	0.435729	standard
4.04338	0.3105	standard
4.04814	0.597401	standard
4.05418	0.586287	standard
4.05893	0.29451	standard
4.42206	0.287935	standard
4.42707	0.56161	standard
4.43042	0.430005	standard
4.43186	0.429757	standard
4.43522	0.562092	standard
4.44022	0.288068	standard
6.0334	0.994724	standard
6.04272	0.994729	standard
6.25191	0.514226	standard
6.26004	1.0	standard
6.26816	0.514218	standard
7.81429	0.994663	standard
7.82361	0.994663	standard
2.27216	0.233074	standard
2.2794	0.455984	standard
2.28675	0.509121	standard
2.29412	0.560351	standard
2.3014	0.28757	standard
2.40965	0.297334	standard
2.41424	0.33798	standard
2.41682	0.340728	standard
2.42145	0.331855	standard
2.42425	0.283853	standard
2.42891	0.278223	standard
2.43149	0.274705	standard
2.43609	0.240798	standard
3.74349	0.426236	standard
3.74923	0.433667	standard
3.75728	0.59182	standard
3.76301	0.597527	standard
3.82504	0.6201	standard
3.82886	0.624875	standard
3.83882	0.448073	standard
3.84264	0.441855	standard
4.04427	0.300099	standard
4.04844	0.587376	standard
4.05384	0.593033	standard
4.05805	0.300226	standard
4.42305	0.287898	standard
4.4275	0.558604	standard
4.43051	0.42919	standard
4.43178	0.429181	standard
4.43478	0.558602	standard
4.43924	0.287883	standard
6.0339	0.994606	standard
6.04222	0.994609	standard
6.25281	0.514171	standard
6.26004	1.0	standard
6.26727	0.514165	standard
7.81479	0.994557	standard
7.82311	0.994557	standard
2.27296	0.234332	standard
2.27984	0.457699	standard
2.28679	0.512066	standard
2.29372	0.557637	standard
2.30061	0.286168	standard
2.41034	0.296313	standard
2.41463	0.335547	standard
2.41712	0.338391	standard
2.42145	0.33002	standard
2.42416	0.284197	standard
2.42851	0.279272	standard
2.431	0.27568	standard
2.43529	0.242632	standard
3.74409	0.430528	standard
3.74953	0.438128	standard
3.75718	0.599102	standard
3.76252	0.594117	standard
3.82543	0.615411	standard
3.82906	0.620086	standard
3.83852	0.453946	standard
3.84205	0.448028	standard
4.04467	0.301223	standard
4.04858	0.600908	standard
4.05374	0.600241	standard
4.05775	0.298945	standard
4.42344	0.287317	standard
4.4277	0.558676	standard
4.43046	0.423789	standard
4.43182	0.423789	standard
4.43458	0.558675	standard
4.43884	0.287316	standard
6.03409	0.994328	standard
6.04202	0.994331	standard
6.2532	0.514228	standard
6.26004	1.0	standard
6.26687	0.514223	standard
7.81499	0.994707	standard
7.82282	0.994707	standard
2.27365	0.235477	standard
2.28024	0.460095	standard
2.28684	0.50861	standard
2.29343	0.555135	standard
2.30002	0.284748	standard
2.41093	0.295051	standard
2.41503	0.335978	standard
2.41732	0.338269	standard
2.42155	0.329299	standard
2.42406	0.286546	standard
2.42821	0.28004	standard
2.43061	0.27636	standard
2.4347	0.243841	standard
3.74458	0.434691	standard
3.74973	0.442335	standard
3.75698	0.594902	standard
3.76212	0.589659	standard
3.82583	0.614271	standard
3.82916	0.618698	standard
3.83822	0.456601	standard
3.84166	0.450814	standard
4.04496	0.300508	standard
4.04876	0.586734	standard
4.05356	0.586727	standard
4.05736	0.300503	standard
4.42384	0.287856	standard
4.42785	0.560511	standard
4.43061	0.432082	standard
4.43168	0.433208	standard
4.43439	0.558096	standard
4.43845	0.287179	standard
6.03429	0.994625	standard
6.04183	0.994627	standard
6.2535	0.514038	standard
6.26004	1.0	standard
6.26658	0.514034	standard
7.81518	0.995031	standard
7.82262	0.995031	standard
2.27494	0.237815	standard
2.28088	0.465524	standard
2.28689	0.511884	standard
2.29288	0.552241	standard
2.29883	0.282683	standard
2.41192	0.292806	standard
2.41561	0.32991	standard
2.41783	0.332987	standard
2.42155	0.327214	standard
2.42387	0.287172	standard
2.42771	0.283925	standard
2.42981	0.280888	standard
2.43351	0.246518	standard
3.74547	0.441585	standard
3.75013	0.449113	standard
3.75678	0.588227	standard
3.76143	0.582828	standard
3.82642	0.604252	standard
3.82956	0.608696	standard
3.83773	0.463301	standard
3.84086	0.457688	standard
4.04555	0.300923	standard
4.04898	0.593665	standard
4.05334	0.59366	standard
4.05677	0.300919	standard
4.42453	0.288499	standard
4.42814	0.561383	standard
4.43055	0.421797	standard
4.43175	0.42339	standard
4.43409	0.558411	standard
4.43776	0.287742	standard
6.03469	0.994667	standard
6.04153	0.994669	standard
6.25409	0.514032	standard
6.26004	1.0	standard
6.26598	0.514029	standard
7.81548	0.994634	standard
7.82232	0.994634	standard
2.27682	0.240982	standard
2.28188	0.471818	standard
2.28699	0.511202	standard
2.29204	0.543374	standard
2.29704	0.279283	standard
2.41351	0.288532	standard
2.4167	0.327064	standard
2.41852	0.330819	standard
2.42164	0.322904	standard
2.42368	0.288978	standard
2.42681	0.287416	standard
2.42863	0.283204	standard
2.43183	0.249248	standard
3.74686	0.451836	standard
3.75082	0.459689	standard
3.75638	0.57762	standard
3.76034	0.571612	standard
3.82741	0.593285	standard
3.83006	0.597503	standard
3.83703	0.476396	standard
3.83958	0.471363	standard
4.04634	0.298763	standard
4.0493	0.599648	standard
4.05302	0.599645	standard
4.05598	0.298761	standard
4.42552	0.287225	standard
4.42864	0.561765	standard
4.43063	0.4243	standard
4.43162	0.422615	standard
4.43365	0.560826	standard
4.43677	0.287143	standard
6.03519	0.994648	standard
6.04093	0.99465	standard
6.25499	0.513735	standard
6.26004	1.0	standard
6.26499	0.514608	standard
7.81608	0.994625	standard
7.82182	0.994625	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Deoxycytidine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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