2-Deoxyguanosine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.02059
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
Deoxyguanosine	Solute	Saturated1
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	20	21	25	26	27	24	22	23
20	2.503	-14.543	3.766	0	6.236	0	0	0
21	0	2.776	5.155	0	7.783	0	0	0
25	0	0	4.118	2.879	0	0	0	0
26	0	0	0	4.611	0	0	4.229	4.901
27	0	0	0	0	6.287	0	0	0
24	0	0	0	0	0	7.971	0	0
22	0	0	0	0	0	0	3.805	-12.0
23	0	0	0	0	0	0	0	3.751

Spectra

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

PPM	Amplitude	Peak Type
2.47127	0.150457	standard
2.48117	0.192117	standard
2.48544	0.195423	standard
2.49552	0.177944	standard
2.50724	0.213743	standard
2.51713	0.246205	standard
2.52161	0.243573	standard
2.5314	0.192898	standard
2.74288	0.174361	standard
2.75639	0.225763	standard
2.76127	0.229507	standard
2.77607	0.251465	standard
2.7925	0.183339	standard
2.79721	0.178601	standard
2.81094	0.135724	standard
3.72622	0.164128	standard
3.73822	0.183407	standard
3.75609	0.444796	standard
3.76793	0.456032	standard
3.78846	0.466892	standard
3.79852	0.460324	standard
3.81821	0.186334	standard
3.82837	0.167542	standard
4.11585	0.421317	standard
4.12036	0.420367	standard
4.60744	0.43347	standard
4.61446	0.433183	standard
6.26945	0.289317	standard
6.28682	0.464437	standard
6.30419	0.289316	standard
7.9712	1.0	standard
2.10478	0.0330331	standard
2.55469	0.458088	standard
2.63651	0.506254	standard
2.71279	0.503865	standard
2.82383	0.290237	standard
2.99944	0.0684651	standard
3.19156	0.0568991	standard
3.72199	0.789586	standard
3.82868	1.0	standard
3.97652	0.293474	standard
4.0765	0.378589	standard
4.15208	0.378243	standard
4.48872	0.255584	standard
4.58106	0.3654	standard
6.1179	0.243653	standard
6.29087	0.400199	standard
6.46402	0.207044	standard
7.9712	0.771707	standard
2.25207	0.0508561	standard
2.35492	0.0794731	standard
2.49269	0.246638	standard
2.59472	0.475762	standard
2.67	0.464226	standard
2.80057	0.251833	standard
2.9188	0.0825641	standard
3.04189	0.0641091	standard
3.74103	0.843067	standard
3.81247	1.0	standard
4.09217	0.372045	standard
4.14043	0.374482	standard
4.59002	0.375681	standard
4.63561	0.338128	standard
6.17314	0.248886	standard
6.28854	0.408283	standard
6.40418	0.225034	standard
7.9712	0.816234	standard
2.32239	0.0684881	standard
2.39728	0.0990991	standard
2.50289	0.236541	standard
2.55558	0.30324	standard
2.57871	0.314435	standard
2.63046	0.413518	standard
2.69739	0.294835	standard
2.72128	0.281903	standard
2.78986	0.242952	standard
2.87774	0.0996812	standard
2.96988	0.0758721	standard
3.75096	0.860675	standard
3.80394	1.0	standard
3.95589	0.0691391	standard
4.09921	0.375904	standard
4.13443	0.37839	standard
4.59473	0.387228	standard
4.62953	0.358273	standard
6.20116	0.254859	standard
6.28776	0.417221	standard
6.37451	0.240777	standard
7.9712	0.855205	standard
2.34505	0.077294	standard
2.39182	0.104423	standard
2.41086	0.108848	standard
2.46115	0.122711	standard
2.50546	0.235772	standard
2.55116	0.294423	standard
2.57092	0.296528	standard
2.62025	0.298188	standard
2.64023	0.287387	standard
2.70477	0.281554	standard
2.72583	0.274922	standard
2.78678	0.244556	standard
2.86449	0.109117	standard
2.94647	0.0823583	standard
3.75454	0.864458	standard
3.80096	1.0	standard
4.10143	0.382705	standard
4.13239	0.384746	standard
4.59636	0.395859	standard
4.62741	0.369238	standard
6.21059	0.259005	standard
6.28757	0.426175	standard
6.36465	0.250409	standard
7.9712	0.878189	standard
2.36273	0.085806	standard
2.40452	0.114291	standard
2.42164	0.118788	standard
2.46548	0.128932	standard
2.50716	0.238351	standard
2.54778	0.292153	standard
2.56542	0.291533	standard
2.60656	0.254178	standard
2.65691	0.236831	standard
2.71051	0.27764	standard
2.7294	0.273215	standard
2.78456	0.248022	standard
2.85413	0.117921	standard
2.92799	0.088197	standard
3.63378	0.055048	standard
3.75782	0.866594	standard
3.79849	1.0	standard
4.10345	0.391686	standard
4.13089	0.394858	standard
4.59771	0.406415	standard
4.6257	0.381912	standard
6.21812	0.264867	standard
6.28738	0.437785	standard
6.35679	0.259844	standard
7.9712	0.905216	standard
2.4374	0.128814	standard
2.45755	0.166221	standard
2.46606	0.170056	standard
2.48668	0.161862	standard
2.50953	0.230928	standard
2.5296	0.271431	standard
2.53808	0.269284	standard
2.55799	0.212198	standard
2.7123	0.19411	standard
2.73933	0.250175	standard
2.7488	0.25262	standard
2.77763	0.254455	standard
2.81128	0.160634	standard
2.82094	0.155296	standard
2.84822	0.118367	standard
3.69622	0.0980444	standard
3.72105	0.127164	standard
3.75653	0.577133	standard
3.77851	1.0	standard
3.79692	0.639329	standard
3.83604	0.130621	standard
3.85741	0.102012	standard
4.11275	0.41999	standard
4.12429	0.424366	standard
4.60404	0.436829	standard
4.61813	0.4252	standard
6.25227	0.287415	standard
6.28697	0.462867	standard
6.32166	0.287413	standard
7.9712	0.992864	standard
2.46028	0.1434	standard
2.47351	0.183392	standard
2.47928	0.186926	standard
2.49279	0.172789	standard
2.50826	0.220136	standard
2.52148	0.254903	standard
2.52744	0.252373	standard
2.54052	0.199846	standard
2.73235	0.181023	standard
2.75053	0.235102	standard
2.75677	0.238438	standard
2.77644	0.252348	standard
2.79856	0.176001	standard
2.80485	0.171096	standard
2.82314	0.129983	standard
3.71655	0.136512	standard
3.73269	0.158042	standard
3.75654	0.482833	standard
3.77281	0.571676	standard
3.78373	0.579488	standard
3.79785	0.515335	standard
3.82395	0.161349	standard
3.83769	0.138572	standard
4.11465	0.420704	standard
4.12194	0.421128	standard
4.60633	0.432118	standard
4.61575	0.433361	standard
6.26376	0.289532	standard
6.28687	0.463858	standard
6.30998	0.289536	standard
7.9712	1.0	standard
2.47127	0.150475	standard
2.48117	0.192152	standard
2.48544	0.195458	standard
2.49552	0.177978	standard
2.50724	0.21379	standard
2.51714	0.246266	standard
2.52161	0.243633	standard
2.5314	0.192937	standard
2.74288	0.174387	standard
2.75639	0.225816	standard
2.76127	0.229561	standard
2.77607	0.25151	standard
2.7925	0.183371	standard
2.79721	0.178632	standard
2.81094	0.135735	standard
3.72622	0.164118	standard
3.73822	0.183409	standard
3.75609	0.444872	standard
3.76793	0.456117	standard
3.78846	0.466983	standard
3.79852	0.460409	standard
3.81821	0.186336	standard
3.82837	0.167532	standard
4.11559	0.421683	standard
4.12043	0.419903	standard
4.60744	0.433554	standard
4.61446	0.433266	standard
6.26945	0.289342	standard
6.28682	0.464496	standard
6.30419	0.28934	standard
7.9712	1.0	standard
2.47768	0.154591	standard
2.48557	0.196667	standard
2.48908	0.199959	standard
2.49711	0.181343	standard
2.50647	0.210153	standard
2.51441	0.241703	standard
2.51791	0.239057	standard
2.52576	0.188769	standard
2.74927	0.170327	standard
2.76017	0.222534	standard
2.76386	0.22613	standard
2.77593	0.250261	standard
2.78899	0.187615	standard
2.79279	0.182959	standard
2.80376	0.13929	standard
3.73171	0.184457	standard
3.74122	0.202085	standard
3.75564	0.418604	standard
3.76504	0.417997	standard
3.79113	0.428503	standard
3.7992	0.431288	standard
3.81497	0.205338	standard
3.82312	0.188627	standard
4.11601	0.419512	standard
4.12069	0.421761	standard
4.60813	0.431676	standard
4.61374	0.43335	standard
6.27298	0.28995	standard
6.28677	0.462398	standard
6.30066	0.289462	standard
7.9712	1.0	standard
2.48197	0.157867	standard
2.48847	0.19997	standard
2.49147	0.203273	standard
2.4981	0.183839	standard
2.50592	0.206929	standard
2.51267	0.238917	standard
2.51543	0.236691	standard
2.52197	0.186208	standard
2.7536	0.167532	standard
2.76264	0.218552	standard
2.76577	0.2222	standard
2.77592	0.251109	standard
2.78658	0.190134	standard
2.78991	0.185251	standard
2.79893	0.142133	standard
3.73523	0.199497	standard
3.74318	0.216312	standard
3.7552	0.400146	standard
3.76308	0.395485	standard
3.79309	0.407296	standard
3.79973	0.412725	standard
3.813	0.220157	standard
3.8197	0.205121	standard
4.11671	0.422239	standard
4.11983	0.42233	standard
4.60848	0.430522	standard
4.61328	0.432297	standard
6.27524	0.289394	standard
6.28682	0.461323	standard
6.2984	0.289393	standard
7.9712	1.0	standard
2.48498	0.159814	standard
2.49055	0.202358	standard
2.49312	0.205624	standard
2.4988	0.185492	standard
2.50549	0.205183	standard
2.5113	0.236748	standard
2.51364	0.234569	standard
2.51926	0.184284	standard
2.75664	0.165484	standard
2.76441	0.215605	standard
2.76715	0.219507	standard
2.77581	0.248435	standard
2.78506	0.192859	standard
2.7878	0.188298	standard
2.79559	0.143727	standard
3.73768	0.210707	standard
3.74456	0.227381	standard
3.75479	0.387557	standard
3.76151	0.380807	standard
3.79455	0.391942	standard
3.80026	0.398571	standard
3.81161	0.231457	standard
3.81736	0.217245	standard
4.1172	0.42177	standard
4.11937	0.421941	standard
4.60883	0.43156	standard
4.61284	0.432498	standard
6.27691	0.289468	standard
6.28682	0.462995	standard
6.29673	0.289468	standard
7.9712	1.0	standard
2.48614	0.160034	standard
2.49146	0.204245	standard
2.49371	0.207282	standard
2.49911	0.185606	standard
2.5054	0.205713	standard
2.51063	0.235771	standard
2.51289	0.232699	standard
2.5182	0.182672	standard
2.75792	0.164866	standard
2.76519	0.215764	standard
2.76765	0.219412	standard
2.77586	0.252355	standard
2.78446	0.194396	standard
2.78692	0.190125	standard
2.79421	0.144518	standard
3.73866	0.215728	standard
3.74505	0.232163	standard
3.75458	0.381572	standard
3.76092	0.374084	standard
3.79513	0.385884	standard
3.80047	0.392945	standard
3.81101	0.236337	standard
3.81639	0.222322	standard
4.11677	0.423404	standard
4.11909	0.419798	standard
4.60897	0.431273	standard
4.61277	0.431273	standard
6.2776	0.290107	standard
6.28677	0.460407	standard
6.29604	0.289373	standard
7.9712	1.0	standard
2.48722	0.161709	standard
2.49209	0.205327	standard
2.49422	0.207987	standard
2.49931	0.185929	standard
2.50517	0.203776	standard
2.51023	0.233995	standard
2.51236	0.231766	standard
2.51721	0.183011	standard
2.759	0.164013	standard
2.76584	0.214527	standard
2.76819	0.218464	standard
2.77582	0.251644	standard
2.78383	0.195033	standard
2.78618	0.190513	standard
2.79303	0.144937	standard
3.73945	0.219821	standard
3.74545	0.235764	standard
3.75448	0.377699	standard
3.76033	0.369974	standard
3.79562	0.379612	standard
3.80068	0.386927	standard
3.81062	0.240711	standard
3.8156	0.227263	standard
4.11724	0.417983	standard
4.11973	0.421937	standard
4.60916	0.431418	standard
4.61261	0.434049	standard
6.27808	0.289328	standard
6.28677	0.464479	standard
6.29546	0.289328	standard
7.9712	1.0	standard
2.48896	0.162429	standard
2.4933	0.205545	standard
2.49529	0.208735	standard
2.4997	0.18736	standard
2.50497	0.203383	standard
2.50935	0.231783	standard
2.51135	0.22896	standard
2.51567	0.181353	standard
2.76087	0.163389	standard
2.76684	0.211692	standard
2.76905	0.215847	standard
2.77576	0.247236	standard
2.78287	0.195118	standard
2.78509	0.190419	standard
2.79106	0.146346	standard
3.74082	0.22722	standard
3.74614	0.242766	standard
3.75417	0.368823	standard
3.75945	0.360255	standard
3.7966	0.372965	standard
3.80099	0.380574	standard
3.80982	0.248234	standard
3.81424	0.235202	standard
4.11738	0.416887	standard
4.11961	0.421675	standard
4.60926	0.432956	standard
4.61242	0.429533	standard
6.27907	0.289504	standard
6.28677	0.463828	standard
6.29447	0.289504	standard
7.9712	1.0	standard
2.48964	0.162756	standard
2.49381	0.207463	standard
2.49558	0.210394	standard
2.4998	0.18705	standard
2.50486	0.202299	standard
2.50907	0.232422	standard
2.51083	0.229811	standard
2.51499	0.180687	standard
2.76156	0.16221	standard
2.76734	0.211797	standard
2.76935	0.215816	standard
2.77583	0.250951	standard
2.78247	0.196711	standard
2.78449	0.191866	standard
2.79028	0.146185	standard
3.74141	0.230445	standard
3.74643	0.24575	standard
3.75406	0.365583	standard
3.75906	0.356781	standard
3.79699	0.370392	standard
3.80109	0.377931	standard
3.80952	0.250534	standard
3.81375	0.237749	standard
4.11707	0.422764	standard
4.11917	0.41985	standard
4.60938	0.435422	standard
4.61222	0.432766	standard
6.27946	0.288899	standard
6.28682	0.464505	standard
6.29408	0.289814	standard
7.9712	1.0	standard
2.49032	0.1631	standard
2.49426	0.207105	standard
2.49601	0.210174	standard
2.50001	0.18787	standard
2.50476	0.202633	standard
2.50879	0.234434	standard
2.5103	0.232022	standard
2.51431	0.18063	standard
2.76235	0.162754	standard
2.76769	0.210642	standard
2.76968	0.214597	standard
2.77579	0.251327	standard
2.78215	0.195778	standard
2.78414	0.191085	standard
2.78959	0.146607	standard
3.7419	0.232827	standard
3.74674	0.248651	standard
3.75386	0.362174	standard
3.75867	0.352719	standard
3.79727	0.364439	standard
3.80131	0.372436	standard
3.80921	0.253329	standard
3.81327	0.24046	standard
4.11734	0.420235	standard
4.11918	0.420234	standard
4.60949	0.429898	standard
4.61228	0.433237	standard
6.27985	0.289282	standard
6.28682	0.458415	standard
6.29369	0.290264	standard
7.9712	1.0	standard
2.4915	0.164796	standard
2.49499	0.207791	standard
2.49665	0.211003	standard
2.5002	0.189123	standard
2.50455	0.202291	standard
2.50809	0.229546	standard
2.50973	0.226055	standard
2.51335	0.178424	standard
2.76353	0.161632	standard
2.76848	0.21142	standard
2.77018	0.215428	standard
2.77575	0.249497	standard
2.78155	0.198096	standard
2.78325	0.193444	standard
2.78832	0.146845	standard
3.74278	0.238309	standard
3.74713	0.253615	standard
3.75365	0.357518	standard
3.75798	0.347826	standard
3.79786	0.358945	standard
3.80151	0.367108	standard
3.80872	0.258355	standard
3.81239	0.245842	standard
4.11708	0.42432	standard
4.11901	0.418596	standard
4.60956	0.429376	standard
4.61213	0.433714	standard
6.28044	0.288666	standard
6.28682	0.462781	standard
6.2931	0.28972	standard
7.9712	1.0	standard
2.49313	0.163652	standard
2.49628	0.209956	standard
2.49756	0.213534	standard
2.50062	0.190378	standard
2.50423	0.201512	standard
2.50727	0.229644	standard
2.50856	0.22627	standard
2.5117	0.176672	standard
2.7654	0.160357	standard
2.76962	0.211075	standard
2.771	0.214878	standard
2.77577	0.247451	standard
2.78073	0.200259	standard
2.78211	0.196104	standard
2.78634	0.148535	standard
3.74416	0.246266	standard
3.74782	0.261228	standard
3.75335	0.34963	standard
3.757	0.339334	standard
3.79883	0.350154	standard
3.80193	0.358622	standard
3.80801	0.26616	standard
3.81112	0.254065	standard
4.11788	0.421989	standard
4.11864	0.421988	standard
4.60978	0.431884	standard
4.61186	0.431884	standard
6.28142	0.2887	standard
6.28682	0.461291	standard
6.29212	0.289953	standard
7.9712	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Deoxyguanosine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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