Folate

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.05130
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1
	Note 1	35,36?33,34
	Note 2	41,42 broad

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	35	34	33	36	44	37	38	39	40	41	42	43
35	7.368	7.676	0	0	0	0	0	0	0	0	0	0
34	0	6.167	0	0	0	0	0	0	0	0	0	0
33	0	0	6.167	7.676	0	0	0	0	0	0	0	0
36	0	0	0	7.368	0	0	0	0	0	0	0	0
44	0	0	0	0	4.275	8.487	4.54	0	0	0	0	0
37	0	0	0	0	0	2.049	-13.001	5.856	9.222	0	0	0
38	0	0	0	0	0	0	2.158	9.222	5.856	0	0	0
39	0	0	0	0	0	0	0	2.346	-13.675	0	0	0
40	0	0	0	0	0	0	0	0	2.322	0	0	0
41	0	0	0	0	0	0	0	0	0	3.941	-12.4	0
42	0	0	0	0	0	0	0	0	0	0	3.941	0
43	0	0	0	0	0	0	0	0	0	0	0	8.372

Spectra

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

PPM	Amplitude	Peak Type
2.00025	0.0157846	standard
2.02079	0.0395368	standard
2.03825	0.0531984	standard
2.0526	0.0752949	standard
2.07118	0.0755104	standard
2.09124	0.0351251	standard
2.11939	0.0292514	standard
2.13513	0.0517436	standard
2.14065	0.0531784	standard
2.15235	0.0690064	standard
2.16733	0.0625098	standard
2.18665	0.036149	standard
2.19975	0.0240241	standard
2.27911	0.0142761	standard
2.2949	0.0227104	standard
2.3139	0.124944	standard
2.31915	0.134814	standard
2.33539	0.176171	standard
2.34877	0.105007	standard
2.35746	0.0852731	standard
2.39188	0.00975103	standard
3.94106	1.0	standard
4.2589	0.0893658	standard
4.27029	0.0999937	standard
4.27956	0.0999659	standard
4.29095	0.0893537	standard
6.15749	0.508361	standard
6.17662	0.508362	standard
7.35833	0.508362	standard
7.37747	0.508362	standard
8.37162	0.49998	standard
1.74066	0.0211111	standard
1.86489	0.046704	standard
2.25611	0.599767	standard
2.4915	0.0712451	standard
3.94107	1.0	standard
4.1257	0.0919781	standard
4.25871	0.145826	standard
4.4177	0.0749031	standard
6.06362	0.428308	standard
6.25544	0.582057	standard
7.27951	0.582076	standard
7.47133	0.428382	standard
8.37162	0.496889	standard
1.66548	0.00506812	standard
1.86286	0.0254281	standard
1.95019	0.064413	standard
2.08415	0.131314	standard
2.1634	0.244529	standard
2.24329	0.363539	standard
2.27319	0.370212	standard
2.44122	0.0751581	standard
3.94106	1.0	standard
4.17727	0.0805541	standard
4.26165	0.141406	standard
4.37644	0.0800954	standard
6.0998	0.455414	standard
6.22767	0.559227	standard
7.30728	0.559238	standard
7.43515	0.45544	standard
8.37162	0.498992	standard
1.76873	0.00595912	standard
1.92019	0.0291831	standard
1.99741	0.076798	standard
2.07155	0.12447	standard
2.09937	0.1397	standard
2.15844	0.194306	standard
2.21517	0.196799	standard
2.27465	0.295635	standard
3.94106	1.0	standard
4.19989	0.0811973	standard
4.26634	0.123411	standard
4.35274	0.0830653	standard
6.11724	0.468696	standard
6.2132	0.546872	standard
7.32175	0.546879	standard
7.41771	0.46871	standard
8.37162	0.499457	standard
1.80136	0.00616012	standard
1.89361	0.0163841	standard
1.93884	0.0305791	standard
2.01217	0.08361	standard
2.10097	0.145904	standard
2.15701	0.172213	standard
2.20803	0.155654	standard
2.27933	0.294387	standard
2.3397	0.166998	standard
2.40769	0.0812822	standard
3.94106	1.0	standard
4.20858	0.080852	standard
4.2659	0.117652	standard
4.34455	0.08455	standard
6.12299	0.473141	standard
6.20824	0.542704	standard
7.32671	0.54271	standard
7.41196	0.473151	standard
8.37162	0.499585	standard
1.82874	0.00661813	standard
1.90888	0.0178561	standard
1.95352	0.0315021	standard
2.02359	0.089981	standard
2.1015	0.151757	standard
2.15692	0.16097	standard
2.20114	0.124414	standard
2.2811	0.295011	standard
2.34327	0.175841	standard
2.40267	0.082457	standard
3.94106	1.0	standard
4.21566	0.0833693	standard
4.26523	0.114042	standard
4.3379	0.085154	standard
6.12755	0.476677	standard
6.20428	0.539335	standard
7.33067	0.53934	standard
7.4074	0.476685	standard
8.37162	0.499667	standard
1.94644	0.011118	standard
1.98554	0.0314133	standard
2.0122	0.038109	standard
2.02439	0.0466	standard
2.049	0.0887722	standard
2.08706	0.122229	standard
2.12534	0.103659	standard
2.14961	0.0879496	standard
2.17816	0.0675557	standard
2.21723	0.0391342	standard
2.24069	0.0318581	standard
2.26357	0.0268252	standard
2.30081	0.222829	standard
2.33896	0.242988	standard
2.36985	0.09932	standard
2.44459	0.00565712	standard
3.94106	1.0	standard
4.24354	0.0892566	standard
4.26689	0.102464	standard
4.28307	0.101091	standard
4.30698	0.0891382	standard
6.14767	0.49256	standard
6.18604	0.523967	standard
7.34892	0.523969	standard
7.38728	0.492562	standard
8.37162	0.499921	standard
1.98288	0.0139679	standard
2.00947	0.0368187	standard
2.03413	0.0510665	standard
2.05181	0.0819131	standard
2.07767	0.0870306	standard
2.10505	0.0605766	standard
2.12875	0.0582592	standard
2.13404	0.058058	standard
2.15084	0.072548	standard
2.17088	0.063578	standard
2.19682	0.0358215	standard
2.21376	0.0244854	standard
2.264	0.012638	standard
2.2852	0.0217822	standard
2.31097	0.17741	standard
2.33622	0.217021	standard
2.35648	0.104126	standard
2.36308	0.0907355	standard
2.40941	0.00747704	standard
3.94106	1.0	standard
4.25368	0.0893559	standard
4.269	0.100612	standard
4.28092	0.100466	standard
4.29632	0.0892429	standard
6.15421	0.503128	standard
6.17979	0.513605	standard
7.35516	0.513605	standard
7.38074	0.503129	standard
8.37162	0.500022	standard
2.00026	0.0157865	standard
2.02079	0.0395737	standard
2.03827	0.053045	standard
2.0526	0.0753009	standard
2.07118	0.0755243	standard
2.09124	0.0351331	standard
2.11939	0.0292952	standard
2.13517	0.05154	standard
2.14067	0.053166	standard
2.15231	0.0689197	standard
2.16733	0.0625118	standard
2.18665	0.036154	standard
2.19975	0.0240271	standard
2.27911	0.0142761	standard
2.2949	0.0227134	standard
2.3139	0.124974	standard
2.31915	0.134848	standard
2.33539	0.176201	standard
2.34876	0.104866	standard
2.35758	0.0848735	standard
2.39188	0.00975602	standard
3.94106	1.0	standard
4.2589	0.0893738	standard
4.27029	0.100007	standard
4.27956	0.0999788	standard
4.29095	0.089362	standard
6.15749	0.508367	standard
6.17662	0.508367	standard
7.35833	0.508367	standard
7.37747	0.508367	standard
8.37162	0.49998	standard
2.01043	0.0170444	standard
2.02717	0.0412131	standard
2.04045	0.054498	standard
2.05274	0.0713013	standard
2.06691	0.0689215	standard
2.08321	0.031951	standard
2.127	0.0279136	standard
2.13917	0.0489546	standard
2.14468	0.0515793	standard
2.15343	0.0669011	standard
2.16523	0.06202	standard
2.18068	0.0369302	standard
2.19138	0.0240544	standard
2.28824	0.0164904	standard
2.30084	0.0245104	standard
2.31572	0.104433	standard
2.32708	0.139656	standard
2.33212	0.139483	standard
2.33729	0.141417	standard
2.34146	0.137516	standard
2.35416	0.0813666	standard
2.36775	0.0227272	standard
2.38161	0.0122137	standard
3.94106	1.0	standard
4.26208	0.0893992	standard
4.27115	0.0997653	standard
4.27867	0.0997163	standard
4.28776	0.0893426	standard
6.15937	0.50831	standard
6.17473	0.50831	standard
7.36022	0.508417	standard
7.37548	0.508417	standard
8.37162	0.499987	standard
2.01716	0.0179803	standard
2.03116	0.0423854	standard
2.04198	0.0552145	standard
2.05266	0.0684524	standard
2.0639	0.0648172	standard
2.07776	0.0302027	standard
2.13202	0.0272864	standard
2.14189	0.0475209	standard
2.1501	0.0542647	standard
2.15427	0.0658473	standard
2.16396	0.061812	standard
2.17685	0.0375861	standard
2.18576	0.024218	standard
2.29429	0.0187138	standard
2.30469	0.026359	standard
2.30915	0.026409	standard
2.31713	0.0954305	standard
2.32711	0.168858	standard
2.34126	0.156866	standard
2.35212	0.0788918	standard
2.36011	0.0260424	standard
2.3638	0.024772	standard
2.37497	0.014582	standard
3.94106	1.0	standard
4.26419	0.0893606	standard
4.27172	0.0996081	standard
4.27805	0.0995479	standard
4.28561	0.0893212	standard
6.16076	0.508335	standard
6.17354	0.508335	standard
7.36141	0.508336	standard
7.3742	0.508336	standard
8.37162	0.499991	standard
2.0218	0.0186301	standard
2.03399	0.0433307	standard
2.04304	0.0556774	standard
2.04645	0.0476737	standard
2.05245	0.067199	standard
2.06185	0.0618875	standard
2.0738	0.0291061	standard
2.13565	0.0269221	standard
2.14406	0.0465485	standard
2.15077	0.0533935	standard
2.15482	0.0647821	standard
2.16297	0.0616705	standard
2.17408	0.0383957	standard
2.18182	0.0242602	standard
2.29858	0.0207573	standard
2.30741	0.0280889	standard
2.3112	0.0284127	standard
2.31818	0.090664	standard
2.32942	0.162247	standard
2.33889	0.154568	standard
2.35065	0.0781802	standard
2.3576	0.0282978	standard
2.36095	0.0267461	standard
2.37034	0.0167891	standard
3.94106	1.0	standard
4.26571	0.0892383	standard
4.27221	0.0994911	standard
4.27764	0.0996779	standard
4.28403	0.0895306	standard
6.16165	0.508423	standard
6.17255	0.508423	standard
7.3624	0.508423	standard
7.3733	0.508423	standard
8.37162	0.499994	standard
2.02368	0.0189254	standard
2.0351	0.043674	standard
2.04343	0.0559381	standard
2.04657	0.0476856	standard
2.05232	0.0663867	standard
2.06092	0.0606272	standard
2.07222	0.0286584	standard
2.13713	0.0267571	standard
2.14493	0.0463312	standard
2.15128	0.05331	standard
2.15502	0.0651834	standard
2.16262	0.0617302	standard
2.17304	0.03831	standard
2.18024	0.0243482	standard
2.30031	0.0217417	standard
2.30846	0.0289652	standard
2.31201	0.0293674	standard
2.31857	0.088983	standard
2.32999	0.161348	standard
2.33846	0.151189	standard
2.35017	0.0773307	standard
2.35664	0.0293545	standard
2.35987	0.0276207	standard
2.36857	0.0178111	standard
3.94106	1.0	standard
4.2663	0.0893753	standard
4.2723	0.0993019	standard
4.27745	0.0993019	standard
4.28345	0.0893743	standard
6.16205	0.508371	standard
6.17226	0.508371	standard
7.3627	0.508371	standard
7.37291	0.508371	standard
8.37162	0.499994	standard
2.02526	0.0191501	standard
2.03599	0.044046	standard
2.04375	0.0560254	standard
2.05227	0.0659307	standard
2.06022	0.0600419	standard
2.07084	0.0282592	standard
2.13851	0.0268192	standard
2.14557	0.0461132	standard
2.15161	0.0528476	standard
2.15531	0.0646731	standard
2.16231	0.0618528	standard
2.17209	0.0383415	standard
2.17886	0.0244051	standard
2.30174	0.02259	standard
2.30943	0.0298207	standard
2.31274	0.0302965	standard
2.31897	0.087836	standard
2.32689	0.0986794	standard
2.33024	0.145071	standard
2.33829	0.132244	standard
2.34972	0.0773844	standard
2.35577	0.030482	standard
2.35887	0.0285296	standard
2.36699	0.0187878	standard
3.94106	1.0	standard
4.26689	0.089467	standard
4.2725	0.0996146	standard
4.27725	0.0994039	standard
4.28296	0.0891354	standard
6.16234	0.508297	standard
6.17196	0.508297	standard
7.36299	0.508297	standard
7.37261	0.508297	standard
8.37162	0.499995	standard
2.02793	0.0195951	standard
2.03756	0.0441193	standard
2.04433	0.0561275	standard
2.05198	0.0652805	standard
2.059	0.0585661	standard
2.06846	0.027698	standard
2.14068	0.0266652	standard
2.14685	0.0461335	standard
2.15205	0.0528292	standard
2.15559	0.0643272	standard
2.16182	0.0615635	standard
2.17053	0.0392803	standard
2.1765	0.024504	standard
2.30416	0.0242509	standard
2.31096	0.0313352	standard
2.31413	0.0324184	standard
2.31945	0.0855451	standard
2.32617	0.0873049	standard
2.32927	0.101428	standard
2.3323	0.103262	standard
2.33581	0.0949023	standard
2.33931	0.0995002	standard
2.34205	0.0865816	standard
2.34899	0.0769958	standard
2.35443	0.03239	standard
2.35725	0.0302351	standard
2.36433	0.0206538	standard
3.94106	1.0	standard
4.26777	0.0894035	standard
4.27279	0.0995392	standard
4.27703	0.0995587	standard
4.28203	0.0894445	standard
6.16284	0.50834	standard
6.17136	0.50834	standard
7.36359	0.50834	standard
7.37211	0.50834	standard
8.37162	0.499996	standard
2.02912	0.0198093	standard
2.0382	0.0446855	standard
2.04457	0.0566266	standard
2.04934	0.0526956	standard
2.05189	0.0646097	standard
2.05844	0.057221	standard
2.06747	0.0274378	standard
2.14156	0.0265956	standard
2.14749	0.0454233	standard
2.15233	0.0524671	standard
2.15582	0.0648144	standard
2.16161	0.0613312	standard
2.16452	0.0465102	standard
2.16991	0.0394589	standard
2.17562	0.0244539	standard
2.30519	0.0250637	standard
2.31165	0.0321918	standard
2.31458	0.0332761	standard
2.3197	0.08462	standard
2.32604	0.0850082	standard
2.32883	0.0935729	standard
2.33323	0.10321	standard
2.33467	0.0991455	standard
2.33958	0.0932137	standard
2.34221	0.0836744	standard
2.34881	0.0760827	standard
2.35383	0.0334831	standard
2.35658	0.0309702	standard
2.36334	0.0214368	standard
3.94106	1.0	standard
4.26811	0.0893206	standard
4.27289	0.0997149	standard
4.27686	0.099592	standard
4.28169	0.0891917	standard
6.16304	0.508236	standard
6.17117	0.508236	standard
7.36379	0.508437	standard
7.37182	0.508437	standard
8.37162	0.499997	standard
2.0301	0.0202821	standard
2.0388	0.0449725	standard
2.04476	0.0566981	standard
2.04934	0.0527555	standard
2.05174	0.0638704	standard
2.05799	0.0572035	standard
2.06658	0.026778	standard
2.14235	0.0264775	standard
2.14797	0.045236	standard
2.15267	0.0525758	standard
2.15586	0.0640563	standard
2.1614	0.0611785	standard
2.16431	0.0464857	standard
2.1694	0.039663	standard
2.17473	0.0245956	standard
2.30613	0.0258703	standard
2.31223	0.032857	standard
2.31508	0.0342835	standard
2.31984	0.0838368	standard
2.32592	0.0833	standard
2.32848	0.0890216	standard
2.33404	0.118884	standard
2.33981	0.0889264	standard
2.34235	0.0814554	standard
2.3485	0.0767194	standard
2.35334	0.0341853	standard
2.35602	0.0316148	standard
2.36235	0.0224923	standard
3.94106	1.0	standard
4.26845	0.0894154	standard
4.27298	0.0997381	standard
4.27676	0.0997411	standard
4.28129	0.0894155	standard
6.16333	0.508427	standard
6.17097	0.508427	standard
7.36398	0.508427	standard
7.37162	0.508427	standard
8.37162	0.499997	standard
2.03189	0.0206183	standard
2.03969	0.045383	standard
2.04515	0.057077	standard
2.04924	0.0526176	standard
2.05155	0.0633557	standard
2.05717	0.0560258	standard
2.065	0.0264723	standard
2.14383	0.0264587	standard
2.14889	0.0445394	standard
2.15295	0.0530338	standard
2.15605	0.0636575	standard
2.16103	0.0619347	standard
2.16373	0.0465056	standard
2.16836	0.039672	standard
2.17315	0.0247614	standard
2.30761	0.0270268	standard
2.31319	0.033875	standard
2.31585	0.0355144	standard
2.32024	0.0826794	standard
2.32556	0.0791706	standard
2.32808	0.0825322	standard
2.33413	0.11444	standard
2.34022	0.0834314	standard
2.3426	0.0782733	standard
2.34811	0.0760304	standard
2.35244	0.035859	standard
2.35508	0.0326201	standard
2.36067	0.0242079	standard
3.94106	1.0	standard
4.26904	0.089213	standard
4.27318	0.0994159	standard
4.27665	0.0995684	standard
4.2807	0.0895611	standard
6.16363	0.508427	standard
6.17057	0.508427	standard
7.36438	0.508427	standard
7.37132	0.508427	standard
8.37162	0.499997	standard
2.03455	0.0210081	standard
2.04119	0.0457024	standard
2.04577	0.0566869	standard
2.04888	0.0528972	standard
2.05129	0.062968	standard
2.05587	0.0547128	standard
2.06253	0.025923	standard
2.14599	0.026208	standard
2.15017	0.0443219	standard
2.15381	0.0525759	standard
2.15644	0.0639462	standard
2.1606	0.0615056	standard
2.16306	0.0476859	standard
2.16678	0.0402749	standard
2.17088	0.02478	standard
2.30998	0.0291627	standard
2.31464	0.0366153	standard
2.31691	0.038219	standard
2.32063	0.0803694	standard
2.32512	0.0750541	standard
2.32729	0.0763067	standard
2.33207	0.0651049	standard
2.33612	0.0692117	standard
2.34089	0.0767016	standard
2.34306	0.0737978	standard
2.34752	0.0764397	standard
2.35128	0.0385149	standard
2.35353	0.034952	standard
2.3582	0.0265575	standard
3.94106	1.0	standard
4.26993	0.0892415	standard
4.27336	0.0988737	standard
4.27638	0.0988777	standard
4.27982	0.0892384	standard
6.16423	0.508493	standard
6.17007	0.508493	standard
7.36488	0.508493	standard
7.37073	0.508493	standard
8.37162	0.499998	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:

Folate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help