2-Deoxyuridine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00895
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
	Note 1	17,18?

Sample description:

Compound	Type	Concentration
2'-Deoxyuridine	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	2.407	-14.133	4.029	0	6.7	0	0	0	0
20	0	2.362	7.058	0	6.7	0	0	0	0
23	0	0	4.451	4.277	0	0	0	0	0
24	0	0	0	4.038	0	0	0	5.033	3.463
25	0	0	0	0	6.271	0	0	0	0
17	0	0	0	0	0	7.841	8.188	0	0
18	0	0	0	0	0	0	5.877	0	0
21	0	0	0	0	0	0	0	3.747	-12.432
22	0	0	0	0	0	0	0	0	3.824

Spectra

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

PPM	Amplitude	Peak Type
2.3299	0.124386	standard
2.34348	0.233212	standard
2.35796	0.452741	standard
2.37174	0.730754	standard
2.3856	0.738709	standard
2.39443	0.469599	standard
2.39918	0.449126	standard
2.40772	0.409702	standard
2.41395	0.177523	standard
2.42271	0.145287	standard
2.42746	0.149258	standard
2.43595	0.118483	standard
3.72764	0.329056	standard
3.73763	0.355461	standard
3.75253	0.610629	standard
3.76251	0.647853	standard
3.81049	0.635403	standard
3.81733	0.674326	standard
3.83528	0.350397	standard
3.84217	0.359068	standard
4.02499	0.298709	standard
4.03362	0.605906	standard
4.04176	0.57545	standard
4.05033	0.274965	standard
4.43598	0.274086	standard
4.44456	0.527012	standard
4.44975	0.400888	standard
4.45279	0.398943	standard
4.45805	0.52983	standard
4.46657	0.268732	standard
5.86836	0.999999	standard
5.88471	1.0	standard
6.25817	0.48096	standard
6.27154	0.932512	standard
6.28492	0.48092	standard
7.83334	0.99994	standard
7.84969	0.99994	standard
2.22968	0.312863	standard
2.37331	0.550249	standard
2.53104	0.412745	standard
3.75278	0.412712	standard
3.82452	1.0	standard
3.89873	0.31154	standard
3.99769	0.295547	standard
4.08034	0.206699	standard
4.20212	0.11872	standard
4.27934	0.160565	standard
4.41061	0.235943	standard
4.51976	0.17331	standard
4.64712	0.0788331	standard
5.76894	0.35211	standard
5.97365	0.438452	standard
6.10774	0.219447	standard
6.27508	0.362382	standard
6.44212	0.176344	standard
7.7445	0.427307	standard
7.94912	0.349151	standard
2.04001	0.00880913	standard
2.28159	0.345651	standard
2.37802	0.631091	standard
2.48378	0.451646	standard
2.62729	0.0164901	standard
3.52661	0.0212461	standard
3.61112	0.0327981	standard
3.73401	0.375839	standard
3.76321	0.463725	standard
3.81488	1.0	standard
3.94219	0.207856	standard
4.00861	0.308685	standard
4.07027	0.227526	standard
4.14648	0.108711	standard
4.33131	0.148384	standard
4.41871	0.253218	standard
4.49775	0.208832	standard
4.58176	0.0952245	standard
5.806	0.405843	standard
5.94242	0.465694	standard
6.16167	0.223253	standard
6.2731	0.40592	standard
6.38455	0.202153	standard
7.77563	0.462668	standard
7.91205	0.404328	standard
2.12441	0.0126471	standard
2.21299	0.0229401	standard
2.30828	0.392429	standard
2.37947	0.765333	standard
2.45943	0.533687	standard
2.57055	0.0210721	standard
3.58826	0.03441	standard
3.65036	0.048443	standard
3.74342	0.452208	standard
3.77282	0.567416	standard
3.80806	1.0	standard
3.96425	0.240391	standard
4.01489	0.355389	standard
4.064	0.283768	standard
4.119	0.130314	standard
4.35956	0.167384	standard
4.42376	0.296979	standard
4.48717	0.260028	standard
4.54879	0.120605	standard
5.82404	0.498154	standard
5.92636	0.5517	standard
6.18878	0.26025	standard
6.27241	0.490079	standard
6.35603	0.249072	standard
7.79169	0.550007	standard
7.89391	0.497113	standard
2.15244	0.015768	standard
2.22995	0.0270711	standard
2.3185	0.429497	standard
2.37987	0.869308	standard
2.45124	0.597792	standard
2.55116	0.024835	standard
3.60832	0.0449312	standard
3.66337	0.0609412	standard
3.74623	0.506905	standard
3.77681	0.659062	standard
3.80293	1.0	standard
3.91301	0.07154	standard
3.97093	0.24078	standard
4.01716	0.401349	standard
4.0614	0.327195	standard
4.10984	0.148997	standard
4.36926	0.184942	standard
4.42546	0.333696	standard
4.48389	0.300403	standard
4.53783	0.140972	standard
5.82999	0.570296	standard
5.921	0.624345	standard
6.1979	0.289723	standard
6.27221	0.558104	standard
6.34652	0.288903	standard
7.79705	0.622908	standard
7.88796	0.569357	standard
2.17483	0.018696	standard
2.24279	0.032956	standard
2.32687	0.452589	standard
2.38022	0.951059	standard
2.44464	0.646322	standard
2.53569	0.028422	standard
3.62427	0.055894	standard
3.67368	0.0735712	standard
3.74832	0.546802	standard
3.78094	0.757928	standard
3.79768	1.00001	standard
3.81032	0.920844	standard
3.90195	0.0779694	standard
3.93751	0.0899822	standard
3.9774	0.246291	standard
4.01904	0.437781	standard
4.05918	0.36344	standard
4.1025	0.164451	standard
4.37714	0.198822	standard
4.42696	0.362367	standard
4.4811	0.33305	standard
4.52908	0.157979	standard
5.83475	0.629283	standard
5.91664	0.68263	standard
6.20518	0.317558	standard
6.27211	0.612517	standard
6.339	0.31694	standard
7.80141	0.681402	standard
7.8832	0.628445	standard
2.27404	0.053714	standard
2.30715	0.0906986	standard
2.34471	0.474523	standard
2.3629	0.559514	standard
2.37778	1.0	standard
2.39516	0.637384	standard
2.41048	0.611963	standard
2.41848	0.573835	standard
2.45698	0.063705	standard
2.46596	0.069743	standard
2.48971	0.0387991	standard
3.69224	0.172492	standard
3.71704	0.200747	standard
3.75432	0.691013	standard
3.77921	0.888562	standard
3.7951	0.801282	standard
3.81263	0.84765	standard
3.85732	0.191092	standard
3.87471	0.196532	standard
4.00663	0.302161	standard
4.02782	0.604279	standard
4.04824	0.54267	standard
4.06969	0.249007	standard
4.41352	0.265576	standard
4.43629	0.508165	standard
4.44385	0.403694	standard
4.46732	0.501862	standard
4.48985	0.244611	standard
5.85586	0.92914	standard
5.89681	0.967557	standard
6.23816	0.456654	standard
6.27164	0.884909	standard
6.30512	0.456554	standard
7.82124	0.967162	standard
7.86219	0.928809	standard
2.30583	0.068191	standard
2.32804	0.121576	standard
2.35278	0.378148	standard
2.375	1.00001	standard
2.39022	0.522342	standard
2.39698	0.750549	standard
2.41191	0.390632	standard
2.43701	0.0785932	standard
2.44386	0.0843854	standard
2.45901	0.0569187	standard
3.71268	0.205191	standard
3.7293	0.2292	standard
3.75413	0.549456	standard
3.77064	0.619997	standard
3.80299	0.580433	standard
3.81452	0.635517	standard
3.84443	0.222604	standard
3.85586	0.229671	standard
4.01684	0.250613	standard
4.03098	0.507916	standard
4.0446	0.471341	standard
4.05887	0.219495	standard
4.426	0.226336	standard
4.4406	0.436381	standard
4.44767	0.327466	standard
4.45527	0.319964	standard
4.46228	0.436681	standard
4.4769	0.213811	standard
5.8628	0.817468	standard
5.89007	0.817484	standard
6.24926	0.39324	standard
6.27159	0.76233	standard
6.29393	0.393214	standard
7.82788	0.817254	standard
7.85525	0.817254	standard
2.32108	0.106181	standard
2.33788	0.195522	standard
2.35619	0.454062	standard
2.37322	0.805056	standard
2.38153	0.507142	standard
2.3913	0.731329	standard
2.39793	0.511806	standard
2.4091	0.43514	standard
2.41637	0.167317	standard
2.4278	0.122799	standard
2.43346	0.128519	standard
2.44437	0.0963667	standard
3.72219	0.297848	standard
3.73465	0.325551	standard
3.75328	0.636043	standard
3.76578	0.688114	standard
3.80753	0.664412	standard
3.81613	0.713313	standard
3.83856	0.318516	standard
3.84716	0.327525	standard
4.02195	0.299052	standard
4.03266	0.612495	standard
4.04279	0.574725	standard
4.05357	0.272849	standard
4.43223	0.275224	standard
4.44304	0.532891	standard
4.44903	0.399883	standard
4.45358	0.390875	standard
4.45971	0.531345	standard
4.47041	0.264181	standard
5.86627	0.999994	standard
5.8867	1.0	standard
6.25481	0.480959	standard
6.27154	0.932581	standard
6.28828	0.480946	standard
7.83125	0.999766	standard
7.85178	0.999766	standard
2.3299	0.124405	standard
2.34348	0.233241	standard
2.35796	0.454148	standard
2.37174	0.730766	standard
2.38558	0.732142	standard
2.39443	0.469339	standard
2.39918	0.448982	standard
2.40772	0.409628	standard
2.41395	0.177501	standard
2.42271	0.145294	standard
2.42746	0.149268	standard
2.43595	0.118504	standard
3.72764	0.329088	standard
3.73763	0.355486	standard
3.75253	0.610578	standard
3.76251	0.647789	standard
3.81049	0.63534	standard
3.81733	0.674255	standard
3.83528	0.350791	standard
3.84212	0.359645	standard
4.02499	0.298672	standard
4.03362	0.605806	standard
4.04176	0.575358	standard
4.05033	0.274935	standard
4.43598	0.274061	standard
4.44456	0.526973	standard
4.44975	0.400802	standard
4.45279	0.398856	standard
4.45805	0.529791	standard
4.46657	0.268708	standard
5.86836	0.999999	standard
5.88471	1.0	standard
6.25817	0.480948	standard
6.27154	0.932506	standard
6.28492	0.480908	standard
7.83334	0.999941	standard
7.84969	0.99994	standard
2.33565	0.138975	standard
2.34699	0.262427	standard
2.35905	0.454161	standard
2.3706	0.688748	standard
2.38187	0.388986	standard
2.3889	0.391509	standard
2.39602	0.431913	standard
2.40001	0.423445	standard
2.40703	0.391048	standard
2.41236	0.188382	standard
2.41952	0.164016	standard
2.42351	0.166343	standard
2.43061	0.135881	standard
3.7312	0.351586	standard
3.73951	0.376572	standard
3.75193	0.592182	standard
3.76023	0.62037	standard
3.81257	0.615131	standard
3.81823	0.647424	standard
3.83329	0.373933	standard
3.83895	0.382207	standard
4.02716	0.298951	standard
4.03418	0.602327	standard
4.04098	0.57966	standard
4.04817	0.272835	standard
4.43855	0.270243	standard
4.44559	0.52682	standard
4.45022	0.405817	standard
4.45233	0.405736	standard
4.45697	0.526643	standard
4.464	0.270289	standard
5.86974	1.0	standard
5.88333	1.0	standard
6.26035	0.480606	standard
6.27154	0.932342	standard
6.28264	0.481009	standard
7.83472	0.99996	standard
7.84831	0.99996	standard
2.33971	0.150698	standard
2.34942	0.284073	standard
2.35975	0.451854	standard
2.3696	0.659092	standard
2.37937	0.354242	standard
2.3912	0.360309	standard
2.3972	0.40914	standard
2.40073	0.403761	standard
2.40674	0.376589	standard
2.41131	0.198367	standard
2.41743	0.179129	standard
2.42085	0.180424	standard
2.42685	0.150089	standard
3.73358	0.367765	standard
3.7408	0.391683	standard
3.75133	0.577694	standard
3.75855	0.599653	standard
3.81405	0.599111	standard
3.81893	0.626842	standard
3.83179	0.392644	standard
3.83668	0.398312	standard
4.02863	0.296622	standard
4.03467	0.60347	standard
4.0405	0.575302	standard
4.0467	0.27368	standard
4.44033	0.269914	standard
4.44636	0.525076	standard
4.4504	0.405835	standard
4.45215	0.405843	standard
4.45619	0.525085	standard
4.46223	0.269912	standard
5.87073	1.0	standard
5.88233	1.0	standard
6.26194	0.480323	standard
6.27154	0.931906	standard
6.28105	0.480793	standard
7.83562	0.999727	standard
7.84732	0.999727	standard
2.3413	0.155644	standard
2.35036	0.295813	standard
2.35995	0.453753	standard
2.36921	0.646663	standard
2.37827	0.345048	standard
2.3922	0.352619	standard
2.39769	0.400723	standard
2.40103	0.396412	standard
2.40654	0.370743	standard
2.41093	0.201303	standard
2.41652	0.184236	standard
2.41987	0.184935	standard
2.42536	0.156238	standard
3.73457	0.374371	standard
3.7413	0.395852	standard
3.75113	0.571921	standard
3.75785	0.591547	standard
3.81474	0.594105	standard
3.81923	0.619931	standard
3.8313	0.406072	standard
3.83578	0.406176	standard
4.02922	0.296666	standard
4.03488	0.600486	standard
4.04032	0.580136	standard
4.04601	0.275684	standard
4.44112	0.270859	standard
4.44666	0.524093	standard
4.45052	0.407925	standard
4.45204	0.40861	standard
4.45585	0.526431	standard
4.46144	0.27033	standard
5.87113	1.0	standard
5.88204	1.0	standard
6.26263	0.480405	standard
6.27154	0.931578	standard
6.28046	0.480405	standard
7.83601	0.999976	standard
7.84692	0.999976	standard
2.34269	0.160254	standard
2.35116	0.304674	standard
2.36017	0.456755	standard
2.36886	0.63022	standard
2.37738	0.337858	standard
2.39299	0.3458	standard
2.39818	0.395625	standard
2.40123	0.391648	standard
2.40655	0.365195	standard
2.41054	0.20675	standard
2.41582	0.189706	standard
2.41898	0.189929	standard
2.42417	0.161363	standard
3.73536	0.379626	standard
3.74169	0.395501	standard
3.75093	0.567497	standard
3.75716	0.584969	standard
3.81523	0.593976	standard
3.81953	0.611914	standard
3.8308	0.410768	standard
3.83509	0.408776	standard
4.02971	0.294377	standard
4.03508	0.602728	standard
4.04015	0.588856	standard
4.04552	0.279447	standard
4.44171	0.270234	standard
4.44695	0.523337	standard
4.45064	0.412309	standard
4.45191	0.412308	standard
4.4556	0.523324	standard
4.46084	0.270242	standard
5.87143	1.0	standard
5.88164	1.0	standard
6.26312	0.480182	standard
6.27154	0.931739	standard
6.27986	0.480718	standard
7.83641	0.999979	standard
7.84662	0.999979	standard
2.34497	0.168363	standard
2.35255	0.320524	standard
2.36048	0.45979	standard
2.36821	0.618161	standard
2.37579	0.327266	standard
2.39438	0.336249	standard
2.39897	0.383621	standard
2.40174	0.381348	standard
2.40635	0.356817	standard
2.41007	0.211742	standard
2.41473	0.200432	standard
2.4175	0.200107	standard
2.42209	0.171049	standard
3.73675	0.398359	standard
3.74239	0.406318	standard
3.75063	0.559808	standard
3.75617	0.564343	standard
3.81622	0.587515	standard
3.82003	0.592345	standard
3.83	0.421345	standard
3.83381	0.414892	standard
4.0306	0.284863	standard
4.03536	0.592052	standard
4.03985	0.592584	standard
4.04464	0.284601	standard
4.44279	0.271016	standard
4.44744	0.524176	standard
4.45071	0.41376	standard
4.45184	0.413754	standard
4.45511	0.524174	standard
4.45976	0.271002	standard
5.87202	1.0	standard
5.88105	1.0	standard
6.26412	0.481497	standard
6.27154	0.933722	standard
6.27897	0.481497	standard
7.8369	0.999671	standard
7.84603	0.999671	standard
2.34586	0.171538	standard
2.35304	0.326423	standard
2.36058	0.45736	standard
2.36792	0.608963	standard
2.3751	0.322239	standard
2.39497	0.331193	standard
2.39936	0.379368	standard
2.40194	0.377601	standard
2.40635	0.352994	standard
2.40977	0.216018	standard
2.41423	0.205164	standard
2.41681	0.204543	standard
2.4212	0.174631	standard
3.73735	0.402093	standard
3.74269	0.410378	standard
3.75043	0.565233	standard
3.75567	0.559792	standard
3.81661	0.582189	standard
3.82023	0.586917	standard
3.8297	0.424903	standard
3.83331	0.418652	standard
4.031	0.286192	standard
4.03548	0.584392	standard
4.03979	0.595709	standard
4.04425	0.285046	standard
4.44319	0.270019	standard
4.44764	0.523856	standard
4.4507	0.415061	standard
4.45173	0.413522	standard
4.45492	0.521978	standard
4.45926	0.271326	standard
5.87222	1.0	standard
5.88085	1.0	standard
6.26451	0.480886	standard
6.27154	0.932498	standard
6.27858	0.480886	standard
7.8372	0.999986	standard
7.84583	0.999986	standard
2.34675	0.174729	standard
2.35354	0.332083	standard
2.3607	0.462164	standard
2.36772	0.601097	standard
2.3745	0.318272	standard
2.39557	0.328165	standard
2.39966	0.374382	standard
2.40214	0.37242	standard
2.40635	0.349394	standard
2.40957	0.219021	standard
2.41383	0.208456	standard
2.41632	0.207881	standard
2.42041	0.178689	standard
3.73784	0.405887	standard
3.74288	0.413944	standard
3.75033	0.561462	standard
3.75528	0.556038	standard
3.81701	0.578483	standard
3.82043	0.583165	standard
3.8294	0.429001	standard
3.83282	0.42287	standard
4.03129	0.284656	standard
4.03555	0.585126	standard
4.03969	0.585124	standard
4.04395	0.284651	standard
4.44358	0.270108	standard
4.44779	0.523985	standard
4.45082	0.415421	standard
4.45174	0.416262	standard
4.45472	0.522732	standard
4.45887	0.271065	standard
5.87242	0.999671	standard
5.88065	0.999672	standard
6.26481	0.480411	standard
6.27154	0.932266	standard
6.27818	0.481083	standard
7.8374	1.0	standard
7.84553	1.0	standard
2.34814	0.180216	standard
2.35438	0.346139	standard
2.36089	0.459756	standard
2.36722	0.587364	standard
2.37341	0.311311	standard
2.39645	0.320556	standard
2.40025	0.365191	standard
2.40254	0.365097	standard
2.40625	0.343779	standard
2.40929	0.22314	standard
2.41303	0.215418	standard
2.41533	0.213741	standard
2.41912	0.184558	standard
3.73873	0.413048	standard
3.74328	0.421137	standard
3.75004	0.554256	standard
3.75458	0.548456	standard
3.8176	0.570817	standard
3.82073	0.575392	standard
3.8289	0.435663	standard
3.83203	0.429782	standard
4.03188	0.28473	standard
4.03574	0.593037	standard
4.0395	0.593063	standard
4.04336	0.284728	standard
4.44427	0.270441	standard
4.44808	0.524744	standard
4.45078	0.41265	standard
4.45166	0.41186	standard
4.45442	0.52032	standard
4.45818	0.271246	standard
5.87282	1.0	standard
5.88025	1.0	standard
6.2654	0.480356	standard
6.27154	0.932303	standard
6.27759	0.481091	standard
7.8378	0.99999	standard
7.84523	0.99999	standard
2.35032	0.188883	standard
2.35562	0.356579	standard
2.36111	0.463367	standard
2.36648	0.573711	standard
2.37173	0.300474	standard
2.39804	0.312277	standard
2.40113	0.355427	standard
2.40304	0.354887	standard
2.40625	0.33346	standard
2.4088	0.230866	standard
2.41204	0.226576	standard
2.41395	0.224727	standard
2.41714	0.194819	standard
3.74012	0.423137	standard
3.74398	0.431447	standard
3.74964	0.544038	standard
3.75349	0.537691	standard
3.81859	0.560092	standard
3.82122	0.564472	standard
3.82821	0.447374	standard
3.83079	0.440535	standard
4.03276	0.28476	standard
4.03603	0.59038	standard
4.03921	0.590378	standard
4.04248	0.284757	standard
4.44536	0.270585	standard
4.44857	0.524535	standard
4.45085	0.4129	standard
4.45159	0.411976	standard
4.45393	0.518615	standard
4.45709	0.271555	standard
5.87341	1.0	standard
5.87966	1.0	standard
6.26639	0.480649	standard
6.27154	0.932121	standard
6.27669	0.480649	standard
7.83829	0.999545	standard
7.84464	0.999545	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Deoxyuridine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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