1-3-Propanediol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01403
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
	Note 1	None

Sample description:

Compound	Type	Concentration
1,3-Propanediol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	10	11	6	7
8	1.783	-12.4	7.846	5.697	5.413	10.881
9	0	1.783	7.39	5.16	1.477	7.54
10	0	0	3.674	-12.4	0	0
11	0	0	0	3.674	0	0
6	0	0	0	0	3.674	-12.4
7	0	0	0	0	0	3.674

Spectra

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

PPM	Amplitude	Peak Type
1.73174	0.0027605	standard
1.74421	0.00829147	standard
1.7571	0.0688743	standard
1.77016	0.215603	standard
1.78278	0.303006	standard
1.79542	0.220318	standard
1.80849	0.0734091	standard
1.82132	0.00822167	standard
1.8336	0.00279063	standard
3.63569	0.0120578	standard
3.66121	0.461398	standard
3.67427	1.00006	standard
3.68732	0.451106	standard
3.71292	0.0121635	standard
1.28579	0.00512612	standard
1.42902	0.0374291	standard
1.47078	0.0422951	standard
1.60349	0.156595	standard
1.77052	0.284461	standard
1.93004	0.251662	standard
2.08467	0.10536	standard
2.25425	0.0100941	standard
2.3828	0.00522112	standard
3.21388	0.0168041	standard
3.52283	0.591883	standard
3.68212	1.0	standard
3.83977	0.347317	standard
4.16438	0.00732113	standard
1.45481	0.00519412	standard
1.55538	0.0440721	standard
1.57261	0.046595	standard
1.66801	0.174003	standard
1.77604	0.293103	standard
1.88245	0.241608	standard
1.98904	0.0955693	standard
2.09982	0.00913813	standard
2.19226	0.00391212	standard
3.36157	0.0145131	standard
3.57051	0.546097	standard
3.6778	1.0	standard
3.7846	0.374475	standard
4.00152	0.0102301	standard
1.53634	0.00622012	standard
1.62385	0.049884	standard
1.69876	0.185103	standard
1.77875	0.296783	standard
1.85838	0.233881	standard
1.9392	0.0908342	standard
2.02146	0.00841013	standard
2.09297	0.00347812	standard
3.43764	0.0139211	standard
3.59542	0.521023	standard
3.6762	1.00001	standard
3.75692	0.393309	standard
3.91889	0.0106103	standard
1.56401	0.00642312	standard
1.64088	0.0516312	standard
1.70872	0.188821	standard
1.77962	0.297969	standard
1.85021	0.2322	standard
1.92234	0.0886861	standard
1.99537	0.00815113	standard
2.05945	0.00335712	standard
3.46338	0.013705	standard
3.60387	0.513248	standard
3.67577	1.00001	standard
3.74768	0.399571	standard
3.89142	0.0107361	standard
1.58623	0.00645612	standard
1.6546	0.053027	standard
1.71661	0.19258	standard
1.78025	0.298684	standard
1.8437	0.230375	standard
1.9087	0.087145	standard
1.97425	0.00794113	standard
2.03242	0.003271	standard
3.48406	0.0135893	standard
3.61067	0.507206	standard
3.67547	1.00001	standard
3.74031	0.406171	standard
3.86945	0.010842	standard
1.65452	0.002628	standard
1.68591	0.00720825	standard
1.71819	0.063382	standard
1.75061	0.209894	standard
1.7822	0.298827	standard
1.81379	0.220572	standard
1.8465	0.0774221	standard
1.87847	0.00839004	standard
1.90893	0.002897	standard
3.57839	0.0126299	standard
3.64198	0.474444	standard
3.67453	1.00001	standard
3.70715	0.436325	standard
3.77135	0.011804	standard
1.69747	0.002742	standard
1.71849	0.007894	standard
1.73986	0.0669597	standard
1.76156	0.215061	standard
1.78264	0.300508	standard
1.80366	0.219952	standard
1.82547	0.0738121	standard
1.84683	0.00824304	standard
1.86722	0.00280012	standard
3.61018	0.012055	standard
3.65264	0.46612	standard
3.67435	1.0	standard
3.69614	0.447693	standard
3.73883	0.012214	standard
1.71889	0.002744	standard
1.73469	0.00794125	standard
1.75066	0.0688929	standard
1.76696	0.214903	standard
1.78273	0.300351	standard
1.79851	0.220431	standard
1.81489	0.0732225	standard
1.83089	0.00820816	standard
1.8462	0.00279125	standard
3.6261	0.0120364	standard
3.65799	0.46227	standard
3.67429	1.00023	standard
3.69065	0.45095	standard
3.7226	0.0121804	standard
1.73184	0.00276738	standard
1.74426	0.00828132	standard
1.75714	0.0698804	standard
1.77018	0.216542	standard
1.78278	0.302985	standard
1.79542	0.220302	standard
1.80849	0.0734207	standard
1.82132	0.00821867	standard
1.8336	0.00278963	standard
3.63569	0.0120547	standard
3.66121	0.461397	standard
3.67427	1.00006	standard
3.68732	0.451073	standard
3.71292	0.0121606	standard
1.74033	0.00275808	standard
1.75069	0.0082699	standard
1.76142	0.069206	standard
1.77232	0.214554	standard
1.78286	0.302905	standard
1.79333	0.217831	standard
1.80428	0.0724602	standard
1.81498	0.00817428	standard
1.8252	0.00277908	standard
3.64212	0.012056	standard
3.66339	0.45902	standard
3.67426	1.00001	standard
3.68515	0.452401	standard
3.70649	0.012025	standard
1.74645	0.00276308	standard
1.75532	0.00825202	standard
1.76448	0.0693475	standard
1.77384	0.216903	standard
1.78287	0.299281	standard
1.79186	0.218388	standard
1.80121	0.0731284	standard
1.81038	0.00818272	standard
1.81918	0.00277706	standard
3.64666	0.0121407	standard
3.66492	0.459878	standard
3.67425	1.00001	standard
3.68353	0.454139	standard
3.70184	0.0121367	standard
1.74892	0.00276625	standard
1.75717	0.00826815	standard
1.76572	0.0697213	standard
1.77443	0.217135	standard
1.78287	0.305244	standard
1.79129	0.219161	standard
1.80001	0.072407	standard
1.80856	0.00820308	standard
1.81671	0.00278413	standard
3.64854	0.0120801	standard
3.66552	0.457214	standard
3.67425	1.0	standard
3.68295	0.450229	standard
3.69996	0.0121394	standard
1.75099	0.00275568	standard
1.75874	0.00820168	standard
1.76681	0.0686762	standard
1.77497	0.218121	standard
1.78287	0.297755	standard
1.79075	0.220171	standard
1.79892	0.0716699	standard
1.80695	0.00824782	standard
1.81464	0.00277568	standard
3.65012	0.0120482	standard
3.66611	0.456059	standard
3.67424	1.00009	standard
3.6824	0.451392	standard
3.69838	0.0121908	standard
1.75455	0.0027605	standard
1.76144	0.00826405	standard
1.76859	0.0703083	standard
1.77587	0.215041	standard
1.78287	0.302679	standard
1.78989	0.218532	standard
1.79719	0.0719061	standard
1.80427	0.00828292	standard
1.81109	0.0027875	standard
3.6528	0.0119064	standard
3.66701	0.457742	standard
3.67423	1.00019	standard
3.68151	0.452774	standard
3.69571	0.0122774	standard
1.75602	0.00275989	standard
1.76257	0.00821856	standard
1.76938	0.0696907	standard
1.77624	0.217968	standard
1.78286	0.300496	standard
1.78954	0.217858	standard
1.7964	0.0714547	standard
1.80316	0.00823114	standard
1.8096	0.00278829	standard
3.65388	0.0119143	standard
3.66736	0.461682	standard
3.67423	1.00023	standard
3.6811	0.454178	standard
3.69452	0.0123221	standard
1.75741	0.00276378	standard
1.76359	0.00823337	standard
1.77003	0.0706601	standard
1.77656	0.217638	standard
1.78287	0.302584	standard
1.78918	0.217678	standard
1.79575	0.0723578	standard
1.80214	0.00824634	standard
1.80833	0.00277078	standard
3.65497	0.0119451	standard
3.66771	0.461373	standard
3.67424	1.00015	standard
3.68075	0.452093	standard
3.69353	0.0122632	standard
1.75968	0.00274832	standard
1.76536	0.00822982	standard
1.77122	0.0692684	standard
1.77715	0.215345	standard
1.78288	0.299542	standard
1.78864	0.218326	standard
1.79456	0.0713316	standard
1.80042	0.00814808	standard
1.80606	0.00276132	standard
3.65665	0.011904	standard
3.66829	0.453866	standard
3.67423	1.00048	standard
3.6802	0.453269	standard
3.69175	0.0122765	standard
1.76333	0.00277502	standard
1.7681	0.00829124	standard
1.77301	0.0716485	standard
1.77802	0.218725	standard
1.78286	0.301656	standard
1.78773	0.219417	standard
1.79274	0.0715944	standard
1.79772	0.00819588	standard
1.8025	0.002758	standard
3.65942	0.011942	standard
3.66919	0.452096	standard
3.67423	1.00095	standard
3.67921	0.454256	standard
3.68908	0.0122977	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-3-Propanediol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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