D-Panthenol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01736
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
	Note 1	15,16,17?18,19,20

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	18	19	20	27	28	29	23	24	21	22	25	26
15	0.895	-12.5	-12.5	0	0	0	0	0	0	0	0	0	0	0	0
16	0	0.895	-12.5	0	0	0	0	0	0	0	0	0	0	0	0
17	0	0	0.895	0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	0	0.93	-12.5	-12.5	0	0	0	0	0	0	0	0	0
19	0	0	0	0	0.93	-12.5	0	0	0	0	0	0	0	0	0
20	0	0	0	0	0	0.93	0	0	0	0	0	0	0	0	0
27	0	0	0	0	0	0	3.393	-11.162	0	0	0	0	0	0	0
28	0	0	0	0	0	0	0	3.511	0	0	0	0	0	0	0
29	0	0	0	0	0	0	0	0	3.982	0	0	0	0	0	0
23	0	0	0	0	0	0	0	0	0	3.295	-14.042	6.767	5.833	0	0
24	0	0	0	0	0	0	0	0	0	0	3.316	7.869	6.919	0	0
21	0	0	0	0	0	0	0	0	0	0	0	1.764	-12.4	5.937	6.298
22	0	0	0	0	0	0	0	0	0	0	0	0	1.764	7.231	6.217
25	0	0	0	0	0	0	0	0	0	0	0	0	0	3.632	-12.4
26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.633

Spectra

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

PPM	Amplitude	Peak Type
0.894852	1.0	standard
0.930161	0.999599	standard
1.73747	0.0470794	standard
1.75065	0.155237	standard
1.764	0.220623	standard
1.77734	0.15607	standard
1.79047	0.0471108	standard
3.26068	0.00906672	standard
3.27372	0.0205834	standard
3.28874	0.0952523	standard
3.29437	0.0996858	standard
3.30179	0.170476	standard
3.30871	0.172571	standard
3.31458	0.0986224	standard
3.32304	0.0896347	standard
3.33675	0.0209849	standard
3.35119	0.0121194	standard
3.38106	0.137266	standard
3.40347	0.198703	standard
3.50058	0.198591	standard
3.52289	0.136987	standard
3.61976	0.175215	standard
3.6326	0.322878	standard
3.64542	0.175207	standard
3.98163	0.332241	standard
0.900501	1.0	standard
0.924498	0.999717	standard
1.42942	0.0228501	standard
1.58663	0.0853983	standard
1.74979	0.152754	standard
1.91102	0.126855	standard
2.06828	0.0391861	standard
3.1462	0.154322	standard
3.31406	0.236725	standard
3.46399	0.533275	standard
3.64022	0.23733	standard
3.79823	0.111057	standard
3.98158	0.24921	standard
0.89614	1.0	standard
0.928871	0.99909	standard
1.53803	0.0286671	standard
1.64739	0.111143	standard
1.757	0.185615	standard
1.86637	0.146486	standard
1.97618	0.044565	standard
3.19596	0.165477	standard
3.25087	0.0625491	standard
3.30932	0.278969	standard
3.43433	0.403449	standard
3.46731	0.344536	standard
3.52844	0.192052	standard
3.63677	0.283288	standard
3.74208	0.132954	standard
3.98162	0.282916	standard
0.895304	1.00001	standard
0.929707	0.998418	standard
1.59501	0.033425	standard
1.6776	0.126089	standard
1.75993	0.20271	standard
1.84236	0.15539	standard
1.92503	0.0472141	standard
3.22226	0.172919	standard
3.30723	0.311424	standard
3.3946	0.162279	standard
3.43072	0.305802	standard
3.47314	0.297017	standard
3.55429	0.181112	standard
3.63455	0.300691	standard
3.71425	0.145273	standard
3.98163	0.300714	standard
0.895145	0.998986	standard
0.929869	1.0	standard
1.61407	0.035153	standard
1.68753	0.131157	standard
1.76075	0.207973	standard
1.83413	0.157877	standard
1.90769	0.0479615	standard
3.23122	0.174978	standard
3.30673	0.34475	standard
3.38346	0.1517	standard
3.42872	0.29151	standard
3.47525	0.286562	standard
3.56285	0.182157	standard
3.6012	0.0917575	standard
3.63428	0.301675	standard
3.70505	0.15008	standard
3.98163	0.306523	standard
0.895049	0.999762	standard
0.929964	1.0	standard
1.62928	0.0365125	standard
1.69545	0.135204	standard
1.76139	0.211781	standard
1.82747	0.159562	standard
1.89369	0.0485094	standard
3.23839	0.177248	standard
3.30726	0.337696	standard
3.37516	0.148003	standard
3.42681	0.282023	standard
3.4771	0.278781	standard
3.56989	0.188975	standard
3.63399	0.304159	standard
3.69766	0.153963	standard
3.98163	0.311033	standard
0.894865	1.00001	standard
0.930148	0.998334	standard
1.69723	0.0436209	standard
1.73033	0.154788	standard
1.76344	0.224312	standard
1.79654	0.158403	standard
1.82964	0.0484355	standard
3.20138	0.00323712	standard
3.23471	0.00899337	standard
3.27136	0.174788	standard
3.30558	0.299128	standard
3.33984	0.133327	standard
3.35899	0.109519	standard
3.41496	0.239472	standard
3.48907	0.236826	standard
3.54481	0.098423	standard
3.60075	0.175142	standard
3.63293	0.318167	standard
3.66488	0.170588	standard
3.98163	0.326863	standard
0.894854	0.998524	standard
0.930159	1.0	standard
1.71965	0.0463152	standard
1.74167	0.156923	standard
1.76381	0.225489	standard
1.78593	0.157714	standard
1.808	0.0469536	standard
3.23451	0.0047255	standard
3.2565	0.0119983	standard
3.28257	0.147008	standard
3.30397	0.22739	standard
3.30671	0.226963	standard
3.32529	0.10721	standard
3.33098	0.105212	standard
3.3546	0.0167084	standard
3.37184	0.12045	standard
3.40903	0.217273	standard
3.49492	0.216946	standard
3.53211	0.118045	standard
3.61129	0.174647	standard
3.63272	0.320619	standard
3.65404	0.174265	standard
3.98163	0.330273	standard
0.894852	1.0	standard
0.930161	0.999996	standard
1.73084	0.0468818	standard
1.7473	0.156641	standard
1.76394	0.223984	standard
1.7806	0.156915	standard
1.79706	0.0469943	standard
3.25099	0.00676157	standard
3.26736	0.0161713	standard
3.28634	0.109555	standard
3.29002	0.110724	standard
3.30254	0.187093	standard
3.30802	0.186653	standard
3.31867	0.0977991	standard
3.32598	0.0945099	standard
3.3432	0.0170813	standard
3.36135	0.012418	standard
3.37778	0.130333	standard
3.40565	0.205977	standard
3.4983	0.205786	standard
3.52626	0.129684	standard
3.61659	0.175107	standard
3.63265	0.322232	standard
3.64864	0.174866	standard
3.98163	0.331736	standard
0.894852	1.0	standard
0.930161	0.997263	standard
1.73747	0.0470214	standard
1.75065	0.155043	standard
1.764	0.220349	standard
1.77732	0.156105	standard
1.79047	0.0470447	standard
3.26068	0.00905872	standard
3.27372	0.0205644	standard
3.28874	0.0951283	standard
3.29437	0.0995508	standard
3.30179	0.170255	standard
3.30871	0.172347	standard
3.31458	0.0984873	standard
3.32304	0.0895226	standard
3.33675	0.0209639	standard
3.35119	0.0121035	standard
3.38116	0.137126	standard
3.40347	0.19847	standard
3.50058	0.198349	standard
3.52289	0.136835	standard
3.61976	0.175005	standard
3.6326	0.322486	standard
3.64542	0.174997	standard
3.98163	0.331853	standard
0.894852	1.0	standard
0.930162	0.998874	standard
1.74193	0.0470595	standard
1.75288	0.155213	standard
1.76403	0.218635	standard
1.77519	0.154976	standard
1.78611	0.0470777	standard
3.26702	0.0114395	standard
3.27784	0.0250252	standard
3.29037	0.0892084	standard
3.29732	0.104332	standard
3.30118	0.165707	standard
3.30932	0.17401	standard
3.32116	0.087035	standard
3.3326	0.0252511	standard
3.34464	0.0139209	standard
3.38334	0.142142	standard
3.40188	0.193686	standard
3.50206	0.193587	standard
3.52071	0.141951	standard
3.62189	0.17534	standard
3.6326	0.322572	standard
3.64324	0.175267	standard
3.98163	0.332433	standard
0.894852	1.0	standard
0.930162	0.999848	standard
1.74515	0.0472398	standard
1.75449	0.154143	standard
1.76406	0.216735	standard
1.77364	0.153853	standard
1.78299	0.0472208	standard
3.27148	0.0137563	standard
3.2807	0.029309	standard
3.29145	0.0855257	standard
3.30051	0.187268	standard
3.30975	0.21544	standard
3.31997	0.0852377	standard
3.32973	0.0294309	standard
3.34008	0.0158931	standard
3.38483	0.145775	standard
3.40079	0.190177	standard
3.50325	0.190126	standard
3.51912	0.145676	standard
3.62338	0.175431	standard
3.63258	0.323386	standard
3.64176	0.175288	standard
3.98163	0.332783	standard
0.894852	0.999201	standard
0.930162	1.0	standard
1.74644	0.0472433	standard
1.75513	0.154264	standard
1.76407	0.215529	standard
1.77297	0.154332	standard
1.7817	0.0472145	standard
3.27326	0.0148613	standard
3.28181	0.0312754	standard
3.29194	0.0837939	standard
3.30043	0.213155	standard
3.30966	0.1974	standard
3.31948	0.0850708	standard
3.32858	0.0314241	standard
3.3383	0.0168371	standard
3.38542	0.147179	standard
3.4003	0.18867	standard
3.50365	0.188613	standard
3.51853	0.147079	standard
3.62402	0.175216	standard
3.63258	0.324125	standard
3.64111	0.175528	standard
3.98163	0.332743	standard
0.894852	1.0	standard
0.930162	0.99973	standard
1.74753	0.0472286	standard
1.7557	0.153095	standard
1.76408	0.216196	standard
1.77248	0.153465	standard
1.78061	0.0472534	standard
3.27474	0.0159212	standard
3.28277	0.0332692	standard
3.29224	0.0826413	standard
3.30052	0.199451	standard
3.30997	0.166259	standard
3.31908	0.0845152	standard
3.32762	0.0333661	standard
3.33671	0.0177711	standard
3.38592	0.148481	standard
3.3999	0.187441	standard
3.50405	0.18739	standard
3.51803	0.148395	standard
3.62457	0.175536	standard
3.63258	0.32218	standard
3.64057	0.175359	standard
3.98163	0.332886	standard
0.894852	1.0	standard
0.930162	0.999066	standard
1.74936	0.0473047	standard
1.7566	0.152172	standard
1.76406	0.212077	standard
1.77153	0.153073	standard
1.77878	0.0472956	standard
3.27722	0.0178982	standard
3.28436	0.0368897	standard
3.2928	0.080435	standard
3.29999	0.150634	standard
3.30212	0.100537	standard
3.30711	0.0870208	standard
3.31042	0.144261	standard
3.31848	0.0833542	standard
3.32604	0.0369496	standard
3.33413	0.0195031	standard
3.38681	0.150568	standard
3.39921	0.185255	standard
3.50474	0.185214	standard
3.51714	0.150504	standard
3.62546	0.175501	standard
3.63258	0.324453	standard
3.6397	0.175286	standard
3.98163	0.33286	standard
0.894852	0.999013	standard
0.930162	1.0	standard
1.7501	0.0471769	standard
1.75699	0.151653	standard
1.76408	0.21389	standard
1.77117	0.152481	standard
1.77804	0.0471928	standard
3.27831	0.0188493	standard
3.28499	0.0385153	standard
3.29303	0.0791001	standard
3.29978	0.142874	standard
3.30286	0.0890866	standard
3.30647	0.082658	standard
3.31063	0.139699	standard
3.31818	0.0828607	standard
3.32539	0.0385451	standard
3.33304	0.0203161	standard
3.38721	0.151475	standard
3.39891	0.184358	standard
3.50504	0.184301	standard
3.51684	0.151394	standard
3.62586	0.175541	standard
3.63258	0.324216	standard
3.63933	0.175539	standard
3.98163	0.332884	standard
0.894851	1.0	standard
0.930162	0.999653	standard
1.75085	0.0473397	standard
1.75734	0.151811	standard
1.76407	0.215367	standard
1.77082	0.152611	standard
1.77734	0.0471957	standard
3.2792	0.0197293	standard
3.28556	0.0401742	standard
3.29312	0.079257	standard
3.29962	0.1385	standard
3.30352	0.0866205	standard
3.30593	0.0833056	standard
3.31075	0.136438	standard
3.31798	0.0823209	standard
3.32481	0.040175	standard
3.33215	0.021075	standard
3.3875	0.152338	standard
3.39861	0.183607	standard
3.50534	0.183573	standard
3.51644	0.152288	standard
3.62615	0.175513	standard
3.63258	0.322948	standard
3.63898	0.175215	standard
3.98163	0.333018	standard
0.894851	1.0	standard
0.930162	0.999763	standard
1.75204	0.0473095	standard
1.75798	0.152807	standard
1.76409	0.21057	standard
1.77019	0.150594	standard
1.77611	0.0473458	standard
3.28079	0.0213693	standard
3.28654	0.0431961	standard
3.29342	0.0779344	standard
3.29932	0.133024	standard
3.30472	0.117901	standard
3.31105	0.131729	standard
3.31768	0.0812072	standard
3.32383	0.0432016	standard
3.33046	0.0225241	standard
3.388	0.153721	standard
3.39821	0.182183	standard
3.50583	0.182178	standard
3.51595	0.153708	standard
3.62675	0.175572	standard
3.63258	0.321499	standard
3.63839	0.175183	standard
3.98163	0.333081	standard
0.894851	1.0	standard
0.930162	0.998579	standard
1.75392	0.047342	standard
1.75889	0.150435	standard
1.76411	0.211401	standard
1.76926	0.152119	standard
1.77427	0.0471423	standard
3.28317	0.0241434	standard
3.28802	0.0483009	standard
3.29382	0.0750294	standard
3.29882	0.126027	standard
3.30371	0.0721616	standard
3.30585	0.0726722	standard
3.31155	0.125183	standard
3.31708	0.0807812	standard
3.32236	0.0481048	standard
3.32799	0.0249571	standard
3.38889	0.15584	standard
3.39742	0.179937	standard
3.50653	0.179916	standard
3.51506	0.155812	standard
3.62764	0.175451	standard
3.63258	0.324076	standard
3.6375	0.174877	standard
3.98163	0.332944	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

D-Panthenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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