Arbutin

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00683
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
	Note 1	hsqc for connectivities

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	20	21	22	23	30	29	28	27	26	24	25
20	7.047	8.796	0	2.888	0	0	0	0	0	0	0
21	0	6.869	2.888	0	0	0	0	0	0	0	0
22	0	0	6.866	8.764	0	0	0	0	0	0	0
23	0	0	0	7.049	0	0	0	0	0	0	0
30	0	0	0	0	4.974	7.803	0	0	0	0	0
29	0	0	0	0	0	3.529	9.428	0	0	0	0
28	0	0	0	0	0	0	3.586	9.235	0	0	0
27	0	0	0	0	0	0	0	3.486	9.879	0	0
26	0	0	0	0	0	0	0	0	3.56	5.573	2.411
24	0	0	0	0	0	0	0	0	0	3.751	-12.54
25	0	0	0	0	0	0	0	0	0	0	3.914

Spectra

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

PPM	Amplitude	Peak Type
3.46534	0.141089	standard
3.48413	0.340298	standard
3.50266	0.33938	standard
3.51009	0.19014	standard
3.5286	0.331459	standard
3.54377	0.456524	standard
3.5541	0.209926	standard
3.55885	0.212427	standard
3.5624	0.161131	standard
3.5703	0.411701	standard
3.57809	0.14957	standard
3.58844	0.385574	standard
3.60671	0.135916	standard
3.73242	0.206135	standard
3.74329	0.185991	standard
3.7575	0.274516	standard
3.76834	0.248899	standard
3.90046	0.293575	standard
3.90499	0.294794	standard
3.92556	0.219444	standard
3.93008	0.217689	standard
4.96655	0.440653	standard
4.98172	0.440668	standard
6.84918	0.059028	standard
6.85846	0.752372	standard
6.86236	0.341247	standard
6.87219	0.386484	standard
6.87598	0.891403	standard
6.88526	0.0792	standard
7.03008	0.0660553	standard
7.03949	1.00116	standard
7.04367	0.406623	standard
7.05296	0.361297	standard
7.05713	0.831948	standard
7.06663	0.0489785	standard
3.53435	0.71344	standard
3.82298	0.341052	standard
4.13443	0.0172211	standard
4.89905	0.103939	standard
4.95321	0.106086	standard
5.06078	0.089191	standard
6.70562	0.0903914	standard
6.77333	0.06497	standard
6.86228	0.127427	standard
6.92989	0.998465	standard
6.98571	1.0	standard
7.05338	0.127733	standard
7.1422	0.064844	standard
7.2099	0.0904217	standard
3.26565	0.0101781	standard
3.56615	0.796134	standard
3.84431	0.31542	standard
4.05339	0.0323311	standard
4.92335	0.131738	standard
4.95063	0.131644	standard
5.02856	0.120275	standard
6.76771	0.184532	standard
6.80768	0.105209	standard
6.87682	0.204619	standard
6.91679	0.998632	standard
6.95781	0.34209	standard
6.99877	1.0	standard
7.03873	0.205054	standard
7.10785	0.105222	standard
7.1479	0.184987	standard
3.321	0.0148771	standard
3.53304	0.719504	standard
3.56224	0.718096	standard
3.77949	0.207374	standard
3.81184	0.221807	standard
3.83072	0.210454	standard
3.85809	0.236304	standard
3.87776	0.249398	standard
4.01749	0.0533191	standard
4.93246	0.152111	standard
5.01552	0.144559	standard
6.79621	0.279638	standard
6.82483	0.136705	standard
6.88023	0.2466	standard
6.9083	0.997851	standard
6.9408	0.19631	standard
6.97481	0.19688	standard
7.00724	1.00001	standard
7.0353	0.247976	standard
7.0907	0.136985	standard
7.1194	0.280855	standard
3.34213	0.0154961	standard
3.53218	0.699566	standard
3.56194	0.708846	standard
3.6253	0.163656	standard
3.77727	0.202633	standard
3.80843	0.206174	standard
3.87972	0.266248	standard
4.00033	0.0636542	standard
4.93711	0.162338	standard
5.01086	0.156603	standard
6.77715	0.0447971	standard
6.80542	0.324826	standard
6.83047	0.150507	standard
6.88062	0.260965	standard
6.905	0.995318	standard
6.93587	0.174291	standard
6.97978	0.173991	standard
7.01057	1.0	standard
7.03502	0.262326	standard
7.08506	0.151114	standard
7.11013	0.32668	standard
7.13814	0.04496	standard
3.36008	0.0182011	standard
3.5324	0.677784	standard
3.5616	0.698546	standard
3.61826	0.134322	standard
3.64653	0.115462	standard
3.77531	0.202477	standard
3.8062	0.193954	standard
3.87984	0.269017	standard
3.99229	0.0721412	standard
3.99834	0.0720302	standard
4.94043	0.173035	standard
4.98416	0.106027	standard
5.00783	0.168516	standard
6.78627	0.0455091	standard
6.81274	0.366798	standard
6.83482	0.163239	standard
6.88064	0.272651	standard
6.90211	0.995052	standard
6.93172	0.15859	standard
6.98401	0.158897	standard
7.01343	1.00002	standard
7.03501	0.274232	standard
7.0807	0.163931	standard
7.10287	0.368842	standard
7.12886	0.0458393	standard
3.42895	0.047531	standard
3.48139	0.160091	standard
3.49001	0.122284	standard
3.52319	0.551775	standard
3.55785	0.659751	standard
3.5877	0.164606	standard
3.60539	0.132188	standard
3.64259	0.0498482	standard
3.70257	0.11571	standard
3.72756	0.0821726	standard
3.76548	0.227703	standard
3.78876	0.19632	standard
3.8845	0.255958	standard
3.89329	0.254681	standard
3.94665	0.131424	standard
3.9561	0.128453	standard
4.95763	0.282981	standard
4.99229	0.267688	standard
6.82439	0.0546892	standard
6.84306	0.608998	standard
6.85315	0.244402	standard
6.87699	0.326487	standard
6.88698	0.992181	standard
6.90578	0.111771	standard
7.00977	0.107157	standard
7.02853	1.0	standard
7.03863	0.329145	standard
7.06239	0.24756	standard
7.0725	0.616831	standard
7.09115	0.0530676	standard
3.45012	0.0840067	standard
3.47995	0.215409	standard
3.49831	0.153621	standard
3.51039	0.336175	standard
3.52692	0.347944	standard
3.53346	0.244288	standard
3.54246	0.239645	standard
3.55156	0.477632	standard
3.563	0.473042	standard
3.59272	0.280638	standard
3.62192	0.0831981	standard
3.71943	0.156236	standard
3.73668	0.12793	standard
3.76125	0.253928	standard
3.77841	0.226249	standard
3.89267	0.271762	standard
3.89953	0.270109	standard
3.93424	0.172168	standard
3.94141	0.166973	standard
4.96203	0.364195	standard
4.98642	0.358071	standard
6.83831	0.0600946	standard
6.8519	0.713094	standard
6.85846	0.291191	standard
6.87461	0.35449	standard
6.88109	0.972792	standard
6.8947	0.0968905	standard
7.02075	0.089087	standard
7.03444	1.00035	standard
7.04112	0.361911	standard
7.05698	0.296236	standard
7.06373	0.730373	standard
7.07742	0.0545416	standard
3.45977	0.115955	standard
3.48292	0.291765	standard
3.50569	0.462044	standard
3.52812	0.328299	standard
3.54011	0.216865	standard
3.54656	0.442677	standard
3.55278	0.249611	standard
3.55908	0.237797	standard
3.56749	0.431046	standard
3.57694	0.143731	standard
3.58312	0.15402	standard
3.5898	0.341553	standard
3.61228	0.112341	standard
3.72759	0.186834	standard
3.74096	0.163683	standard
3.7589	0.26754	standard
3.77228	0.239713	standard
3.89738	0.285746	standard
3.90294	0.283309	standard
3.92869	0.198916	standard
3.93427	0.196951	standard
4.96479	0.408419	standard
4.98353	0.40729	standard
6.84516	0.0604177	standard
6.85606	0.748944	standard
6.86097	0.319503	standard
6.87307	0.36925	standard
6.87796	0.946592	standard
6.88891	0.0863425	standard
7.02654	0.0760706	standard
7.03755	1.00003	standard
7.04266	0.384434	standard
7.05447	0.333506	standard
7.05953	0.793493	standard
7.07055	0.0529721	standard
3.46535	0.140937	standard
3.48413	0.340087	standard
3.50265	0.338881	standard
3.51009	0.19012	standard
3.5286	0.331445	standard
3.54376	0.456856	standard
3.55413	0.210246	standard
3.55885	0.212553	standard
3.5624	0.161133	standard
3.5703	0.411652	standard
3.57809	0.149573	standard
3.58843	0.385726	standard
3.6067	0.135624	standard
3.73242	0.206149	standard
3.74329	0.186044	standard
3.7575	0.274523	standard
3.76834	0.248905	standard
3.90047	0.293585	standard
3.90499	0.294879	standard
3.92556	0.219506	standard
3.93008	0.217676	standard
4.96655	0.440678	standard
4.98172	0.440701	standard
6.84918	0.0590142	standard
6.85846	0.752365	standard
6.86236	0.3412	standard
6.87219	0.386458	standard
6.87599	0.892012	standard
6.88526	0.0791459	standard
7.03008	0.0660293	standard
7.03949	1.00116	standard
7.04367	0.406579	standard
7.05296	0.361276	standard
7.05713	0.832006	standard
7.06652	0.0495301	standard
3.46902	0.160212	standard
3.48476	0.373986	standard
3.5003	0.329958	standard
3.51334	0.189059	standard
3.52875	0.339726	standard
3.5417	0.330372	standard
3.54563	0.213855	standard
3.54967	0.19478	standard
3.55492	0.201691	standard
3.55887	0.207066	standard
3.56178	0.156455	standard
3.56606	0.147467	standard
3.57237	0.440092	standard
3.58772	0.418665	standard
3.60301	0.154968	standard
3.73562	0.219437	standard
3.74473	0.202183	standard
3.75653	0.280439	standard
3.76564	0.257065	standard
3.90262	0.298678	standard
3.90645	0.300168	standard
3.92352	0.235272	standard
3.92733	0.233565	standard
4.96777	0.462709	standard
4.98051	0.462714	standard
6.85183	0.056387	standard
6.86004	0.70906	standard
6.86322	0.360625	standard
6.87152	0.399113	standard
6.87468	0.825667	standard
6.88291	0.0717776	standard
7.03244	0.0573704	standard
7.04077	1.00089	standard
7.04437	0.427	standard
7.05196	0.386756	standard
7.05557	0.853745	standard
7.06399	0.0446844	standard
3.47159	0.178946	standard
3.48512	0.411221	standard
3.49852	0.336607	standard
3.51558	0.203411	standard
3.52882	0.356254	standard
3.54	0.321323	standard
3.54767	0.187624	standard
3.55096	0.193625	standard
3.55548	0.205166	standard
3.55892	0.212823	standard
3.5614	0.165094	standard
3.56499	0.146038	standard
3.56969	0.172854	standard
3.57401	0.425513	standard
3.58729	0.456536	standard
3.60047	0.175078	standard
3.73789	0.236696	standard
3.74574	0.221582	standard
3.75581	0.293289	standard
3.76366	0.271019	standard
3.90421	0.313917	standard
3.90746	0.315523	standard
3.9221	0.255104	standard
3.92538	0.253258	standard
4.96861	0.494434	standard
4.97959	0.495441	standard
6.8538	0.0555287	standard
6.86125	0.676222	standard
6.86389	0.3948	standard
6.87105	0.431132	standard
6.87367	0.770324	standard
6.88113	0.0681771	standard
7.03411	0.0512913	standard
7.03933	0.332088	standard
7.04178	1.00129	standard
7.04487	0.471783	standard
7.05137	0.438251	standard
7.05446	0.87411	standard
7.0568	0.287495	standard
7.06212	0.0416256	standard
3.4726	0.193798	standard
3.48525	0.436709	standard
3.49778	0.34742	standard
3.5165	0.217857	standard
3.52888	0.37271	standard
3.53925	0.331176	standard
3.54841	0.19063	standard
3.55154	0.199312	standard
3.55572	0.213592	standard
3.55891	0.221051	standard
3.56129	0.173574	standard
3.56459	0.153158	standard
3.56889	0.167244	standard
3.57481	0.390931	standard
3.58713	0.486942	standard
3.59946	0.189777	standard
3.73878	0.250794	standard
3.74616	0.236491	standard
3.75551	0.3071	standard
3.76287	0.284727	standard
3.90484	0.328519	standard
3.90791	0.329488	standard
3.9216	0.271951	standard
3.92462	0.270294	standard
4.96898	0.522718	standard
4.97927	0.521473	standard
6.85448	0.0554866	standard
6.86166	0.657591	standard
6.86412	0.427997	standard
6.86583	0.260576	standard
6.86923	0.293156	standard
6.87083	0.461213	standard
6.87324	0.7421	standard
6.88044	0.0678519	standard
7.0348	0.0501624	standard
7.03986	0.356947	standard
7.04209	1.0008	standard
7.04509	0.508356	standard
7.05105	0.46629	standard
7.05407	0.90946	standard
7.05627	0.309106	standard
7.06143	0.0409436	standard
3.47349	0.195736	standard
3.48536	0.436461	standard
3.49715	0.338795	standard
3.5173	0.218029	standard
3.52888	0.36814	standard
3.53866	0.322404	standard
3.54911	0.185521	standard
3.55198	0.195236	standard
3.55597	0.206877	standard
3.55896	0.217446	standard
3.56116	0.173031	standard
3.56425	0.152016	standard
3.56826	0.159488	standard
3.57126	0.169311	standard
3.57546	0.367766	standard
3.58701	0.484819	standard
3.59857	0.19138	standard
3.73957	0.249553	standard
3.74651	0.236272	standard
3.75524	0.302163	standard
3.76217	0.281072	standard
3.90543	0.324986	standard
3.90826	0.326307	standard
3.9211	0.271305	standard
3.92393	0.269693	standard
4.96928	0.518079	standard
4.97892	0.518287	standard
6.85517	0.0527539	standard
6.86172	0.625825	standard
6.86225	0.624579	standard
6.86437	0.424593	standard
6.86609	0.265071	standard
6.86892	0.289642	standard
6.87065	0.45837	standard
6.87276	0.698328	standard
6.8733	0.700899	standard
6.87985	0.063386	standard
7.03539	0.0459333	standard
7.04034	0.345499	standard
7.04246	1.00177	standard
7.04533	0.505779	standard
7.05081	0.469474	standard
7.05368	0.889962	standard
7.05574	0.308386	standard
7.06074	0.0382611	standard
3.47495	0.219062	standard
3.48552	0.477046	standard
3.49603	0.355335	standard
3.51858	0.238819	standard
3.52888	0.396183	standard
3.53762	0.341845	standard
3.55019	0.194076	standard
3.55278	0.205895	standard
3.55631	0.219464	standard
3.55896	0.229061	standard
3.56101	0.186154	standard
3.56368	0.164814	standard
3.56728	0.168271	standard
3.56985	0.164338	standard
3.57655	0.376405	standard
3.5868	0.531209	standard
3.5971	0.213371	standard
3.74091	0.272157	standard
3.74705	0.259829	standard
3.75484	0.322883	standard
3.76098	0.302049	standard
3.90636	0.346952	standard
3.9089	0.348398	standard
3.92029	0.295655	standard
3.92285	0.29396	standard
4.96978	0.559907	standard
4.9784	0.559905	standard
6.85625	0.0523782	standard
6.86212	0.623285	standard
6.86315	0.60096	standard
6.86487	0.439032	standard
6.86635	0.31146	standard
6.86868	0.336817	standard
6.87026	0.480605	standard
6.87184	0.654681	standard
6.87303	0.668314	standard
6.87887	0.0613522	standard
7.03637	0.042907	standard
7.04294	1.00052	standard
7.04578	0.538331	standard
7.05034	0.49641	standard
7.05311	0.900084	standard
7.05966	0.0367019	standard
3.47557	0.234198	standard
3.48558	0.501087	standard
3.49556	0.369055	standard
3.51913	0.253445	standard
3.52767	0.350445	standard
3.52888	0.413105	standard
3.53715	0.353547	standard
3.55069	0.200654	standard
3.55312	0.214096	standard
3.55651	0.227242	standard
3.55901	0.238926	standard
3.56092	0.196114	standard
3.56346	0.172857	standard
3.56686	0.175218	standard
3.5693	0.167858	standard
3.57701	0.386143	standard
3.58673	0.558046	standard
3.5965	0.225519	standard
3.74146	0.284651	standard
3.74725	0.273301	standard
3.75464	0.335571	standard
3.76047	0.314714	standard
3.90681	0.363185	standard
3.90916	0.364617	standard
3.92	0.311929	standard
3.92235	0.310234	standard
4.97002	0.58622	standard
4.9782	0.584909	standard
6.85664	0.0518436	standard
6.8604	0.266375	standard
6.86225	0.622639	standard
6.86349	0.602821	standard
6.86509	0.444602	standard
6.86654	0.341576	standard
6.86857	0.368083	standard
6.87002	0.476565	standard
6.87163	0.650513	standard
6.87287	0.687061	standard
6.87472	0.297492	standard
6.87848	0.0606581	standard
7.03676	0.0413985	standard
7.0432	1.00014	standard
7.04591	0.554145	standard
7.05013	0.514047	standard
7.05282	0.926833	standard
7.05927	0.0356711	standard
3.47613	0.242457	standard
3.48563	0.519135	standard
3.49511	0.375255	standard
3.51962	0.261245	standard
3.52769	0.359398	standard
3.52889	0.421803	standard
3.53673	0.359427	standard
3.55113	0.203209	standard
3.55348	0.216053	standard
3.55665	0.232464	standard
3.55901	0.244056	standard
3.56082	0.201136	standard
3.56326	0.177236	standard
3.56648	0.17875	standard
3.5688	0.17016	standard
3.57742	0.388364	standard
3.58668	0.571577	standard
3.59596	0.234601	standard
3.74195	0.291729	standard
3.7475	0.280449	standard
3.7545	0.342492	standard
3.76004	0.321797	standard
3.9071	0.367531	standard
3.90942	0.368256	standard
3.91969	0.31958	standard
3.92196	0.317851	standard
4.97022	0.599789	standard
4.97795	0.599771	standard
6.85703	0.0502931	standard
6.86062	0.267671	standard
6.86254	0.633947	standard
6.86382	0.593431	standard
6.86519	0.437767	standard
6.86666	0.3649	standard
6.86846	0.391674	standard
6.86992	0.471514	standard
6.87128	0.629429	standard
6.87271	0.686396	standard
6.87445	0.303683	standard
6.87808	0.0590823	standard
7.03716	0.0396332	standard
7.04338	1.00087	standard
7.04603	0.554069	standard
7.04992	0.515357	standard
7.05267	0.894708	standard
7.05888	0.0342433	standard
3.47708	0.261811	standard
3.48574	0.551534	standard
3.49436	0.389083	standard
3.52047	0.280369	standard
3.52775	0.380805	standard
3.5289	0.441522	standard
3.53603	0.373579	standard
3.55187	0.212645	standard
3.55397	0.225665	standard
3.5569	0.240183	standard
3.55907	0.253827	standard
3.56069	0.214605	standard
3.56292	0.188854	standard
3.56586	0.189309	standard
3.56796	0.179682	standard
3.57816	0.399875	standard
3.58657	0.60889	standard
3.59502	0.255455	standard
3.74279	0.310499	standard
3.74785	0.300103	standard
3.7542	0.359203	standard
3.75925	0.338761	standard
3.90779	0.387107	standard
3.90987	0.388659	standard
3.91919	0.339628	standard
3.92127	0.337748	standard
4.97057	0.632067	standard
4.97763	0.632546	standard
6.85772	0.0490482	standard
6.86107	0.289043	standard
6.8628	0.649284	standard
6.86437	0.5912	standard
6.86527	0.447127	standard
6.86687	0.420961	standard
6.86832	0.442032	standard
6.86977	0.460032	standard
6.87086	0.633682	standard
6.87231	0.71798	standard
6.87416	0.302744	standard
6.87739	0.056644	standard
7.03775	0.0363744	standard
7.04364	1.00203	standard
7.04632	0.558796	standard
7.04974	0.526125	standard
7.0523	0.924558	standard
7.05389	0.313612	standard
7.05819	0.032229	standard
3.47852	0.302027	standard
3.48586	0.635354	standard
3.49316	0.423721	standard
3.52176	0.320369	standard
3.52788	0.427395	standard
3.52891	0.486731	standard
3.53494	0.40873	standard
3.55305	0.234338	standard
3.55482	0.250806	standard
3.55729	0.265556	standard
3.55911	0.282357	standard
3.56051	0.243805	standard
3.56238	0.215918	standard
3.56486	0.214124	standard
3.56668	0.201146	standard
3.57931	0.435264	standard
3.58645	0.690715	standard
3.59361	0.297346	standard
3.74408	0.351135	standard
3.74834	0.342079	standard
3.75375	0.396538	standard
3.75806	0.377787	standard
3.90878	0.433965	standard
3.91047	0.435619	standard
3.91839	0.383712	standard
3.92019	0.381729	standard
4.97111	0.712023	standard
4.97706	0.712035	standard
6.8588	0.0466962	standard
6.86168	0.33351	standard
6.86341	0.646878	standard
6.8651	0.631569	standard
6.86722	0.585027	standard
6.868	0.609354	standard
6.87011	0.663603	standard
6.8718	0.69909	standard
6.87351	0.344828	standard
6.87641	0.0524711	standard
7.03873	0.0320791	standard
7.04256	0.356368	standard
7.04416	1.00513	standard
7.04488	0.794616	standard
7.0466	0.608803	standard
7.04935	0.577551	standard
7.05108	0.76523	standard
7.05176	0.970839	standard
7.05328	0.336338	standard
7.05721	0.0286086	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Arbutin

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help