1-2-Propanediol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01350
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
	pKa	14.8at25degC
	pKa	14.9
	Note 1	None

Sample description:

Compound	Type	Concentration
1,2-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

	6	7	8	11	9	10
6	1.128	-12.5	-12.5	6.625	0	0
7	0	1.128	-12.5	6.625	0	0
8	0	0	1.128	6.625	0	0
11	0	0	0	3.867	6.896	4.22
9	0	0	0	0	3.429	-11.648
10	0	0	0	0	0	3.528

Spectra

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

PPM	Amplitude	Peak Type
1.12137	0.999999	standard
1.1346	1.0001	standard
3.40943	0.128337	standard
3.42323	0.13881	standard
3.43273	0.205194	standard
3.44651	0.210961	standard
3.51389	0.209805	standard
3.52228	0.217417	standard
3.53719	0.137112	standard
3.54558	0.134906	standard
3.83627	0.0263814	standard
3.84958	0.0930927	standard
3.85823	0.10566	standard
3.86294	0.142161	standard
3.87151	0.139944	standard
3.87625	0.105782	standard
3.88482	0.0909086	standard
3.88918	0.037016	standard
3.89816	0.0240213	standard
1.04819	0.893475	standard
1.20322	1.0	standard
3.08861	0.0118191	standard
3.37307	0.213769	standard
3.4327	0.302833	standard
3.53365	0.883008	standard
3.68667	0.160838	standard
3.78514	0.105139	standard
3.84351	0.143499	standard
3.95034	0.107396	standard
4.00059	0.09428	standard
4.1127	0.0597041	standard
4.27388	0.0157581	standard
1.0735	0.928126	standard
1.18038	1.0	standard
3.2116	0.0221291	standard
3.32521	0.034585	standard
3.40389	0.243738	standard
3.45298	0.304253	standard
3.51817	0.711616	standard
3.63671	0.0768844	standard
3.73703	0.127039	standard
3.80962	0.103749	standard
3.84482	0.149268	standard
3.918	0.116277	standard
3.95113	0.0982745	standard
4.02666	0.066703	standard
4.13502	0.0170453	standard
1.08671	0.950954	standard
1.16805	1.00001	standard
3.27293	0.031067	standard
3.35727	0.042715	standard
3.41755	0.252935	standard
3.46602	0.312847	standard
3.5022	0.493441	standard
3.51719	0.469817	standard
3.60943	0.0459384	standard
3.66637	0.0437771	standard
3.68435	0.050955	standard
3.7663	0.116003	standard
3.82134	0.104776	standard
3.84748	0.150595	standard
3.9029	0.12344	standard
3.92823	0.102514	standard
3.98477	0.0715216	standard
4.06648	0.0183021	standard
1.09123	0.959163	standard
1.16379	1.00002	standard
3.29281	0.0360222	standard
3.36768	0.050012	standard
3.42149	0.253431	standard
3.47113	0.325621	standard
3.49588	0.448857	standard
3.51756	0.411921	standard
3.59851	0.0493074	standard
3.64694	0.0402642	standard
3.70391	0.041483	standard
3.77642	0.113564	standard
3.82549	0.105655	standard
3.84886	0.151384	standard
3.89812	0.125992	standard
3.92097	0.103903	standard
3.97104	0.0739372	standard
4.04384	0.01884	standard
1.09487	0.965262	standard
1.16035	1.00001	standard
3.30845	0.041423	standard
3.37585	0.0550949	standard
3.42439	0.252772	standard
3.47625	0.357313	standard
3.4908	0.438872	standard
3.51732	0.378747	standard
3.58995	0.0533711	standard
3.63353	0.0455121	standard
3.71925	0.0381874	standard
3.78467	0.110946	standard
3.82899	0.106246	standard
3.8501	0.152006	standard
3.89443	0.126431	standard
3.9152	0.104168	standard
3.96013	0.0758003	standard
4.02584	0.0192881	standard
1.1114	0.99604	standard
1.14441	1.0	standard
3.37473	0.0817064	standard
3.40884	0.0968363	standard
3.43289	0.234886	standard
3.46691	0.282698	standard
3.49624	0.250046	standard
3.51764	0.280926	standard
3.55435	0.0900269	standard
3.5758	0.0892852	standard
3.79112	0.0290196	standard
3.82426	0.100279	standard
3.8462	0.10577	standard
3.85739	0.149284	standard
3.87916	0.134995	standard
3.89046	0.107053	standard
3.91234	0.0855853	standard
3.94548	0.0225869	standard
1.11694	0.99965	standard
1.13897	1.00004	standard
3.39466	0.104519	standard
3.4175	0.119267	standard
3.43342	0.220223	standard
3.45623	0.243237	standard
3.50547	0.226592	standard
3.51959	0.247895	standard
3.54423	0.112684	standard
3.55841	0.113325	standard
3.81607	0.0274894	standard
3.83825	0.0978653	standard
3.85268	0.10638	standard
3.86041	0.146755	standard
3.87476	0.138063	standard
3.88249	0.10658	standard
3.89693	0.087397	standard
3.90383	0.0370176	standard
3.91914	0.023302	standard
1.1197	0.999944	standard
1.13624	1.00017	standard
3.40403	0.118294	standard
3.42125	0.131135	standard
3.43312	0.209852	standard
3.45028	0.223608	standard
3.51062	0.216298	standard
3.52119	0.22992	standard
3.53967	0.127687	standard
3.55024	0.126527	standard
3.82865	0.0267741	standard
3.84534	0.0950316	standard
3.85613	0.105753	standard
3.86198	0.144423	standard
3.8727	0.139878	standard
3.87857	0.106243	standard
3.88935	0.0890624	standard
3.89461	0.0371446	standard
3.90598	0.0237392	standard
1.12137	1.0001	standard
1.1346	0.999323	standard
3.40943	0.127567	standard
3.42323	0.139102	standard
3.43273	0.204938	standard
3.44651	0.210487	standard
3.51389	0.210061	standard
3.52228	0.217505	standard
3.53719	0.137135	standard
3.54558	0.134733	standard
3.83628	0.0263872	standard
3.84958	0.0931077	standard
3.85823	0.105685	standard
3.86294	0.14197	standard
3.87151	0.140319	standard
3.87625	0.106213	standard
3.88482	0.0910484	standard
3.89816	0.0240077	standard
1.12249	1.00001	standard
1.13349	1.0	standard
3.413	0.135359	standard
3.42442	0.143753	standard
3.43233	0.201432	standard
3.44384	0.202358	standard
3.51615	0.204687	standard
3.52318	0.209083	standard
3.5355	0.143632	standard
3.54251	0.140292	standard
3.84143	0.0261528	standard
3.84896	0.038232	standard
3.85249	0.0923641	standard
3.85964	0.10491	standard
3.86359	0.141348	standard
3.87071	0.141491	standard
3.87466	0.105023	standard
3.88184	0.0920627	standard
3.88528	0.037598	standard
3.89291	0.0245834	standard
1.12328	0.99999	standard
1.1327	1.00001	standard
3.41548	0.140196	standard
3.42531	0.148132	standard
3.43203	0.198767	standard
3.44195	0.196678	standard
3.51775	0.200811	standard
3.52377	0.20377	standard
3.53441	0.147737	standard
3.54043	0.144528	standard
3.84499	0.0255425	standard
3.85139	0.0374543	standard
3.85457	0.091598	standard
3.86069	0.105542	standard
3.86408	0.141551	standard
3.87018	0.141361	standard
3.87357	0.106263	standard
3.87971	0.0922865	standard
3.88271	0.0370267	standard
3.88925	0.024611	standard
1.12358	1.00001	standard
1.1324	1.00001	standard
3.41637	0.141998	standard
3.4256	0.149319	standard
3.43193	0.196275	standard
3.44116	0.19482	standard
3.51844	0.198957	standard
3.52407	0.201491	standard
3.53401	0.149668	standard
3.53954	0.146649	standard
3.84647	0.0255246	standard
3.8525	0.0378678	standard
3.85536	0.0910884	standard
3.86111	0.104875	standard
3.86428	0.141301	standard
3.86994	0.141772	standard
3.87313	0.105586	standard
3.87882	0.0918313	standard
3.88172	0.0367261	standard
3.88776	0.0246149	standard
1.12388	0.999923	standard
1.1321	1.00001	standard
3.41726	0.143775	standard
3.4259	0.150453	standard
3.43184	0.194644	standard
3.44047	0.192693	standard
3.51904	0.197464	standard
3.52427	0.199916	standard
3.53361	0.150214	standard
3.53885	0.148103	standard
3.84776	0.0254849	standard
3.85336	0.0372253	standard
3.85608	0.0909311	standard
3.86148	0.105143	standard
3.86443	0.140274	standard
3.86976	0.141686	standard
3.87274	0.104967	standard
3.8781	0.0919849	standard
3.88648	0.024992	standard
1.12435	0.998417	standard
1.13171	1.00001	standard
3.41865	0.146893	standard
3.42629	0.152995	standard
3.43164	0.194216	standard
3.43928	0.189655	standard
3.52003	0.195005	standard
3.52467	0.197305	standard
3.53292	0.153583	standard
3.53766	0.150702	standard
3.84994	0.0251147	standard
3.85491	0.0373697	standard
3.85733	0.0918605	standard
3.86206	0.105535	standard
3.86471	0.1415	standard
3.86942	0.141485	standard
3.87208	0.105452	standard
3.87686	0.0921483	standard
3.8843	0.0250254	standard
1.1245	0.998228	standard
1.13151	1.00001	standard
3.41925	0.146563	standard
3.42649	0.154125	standard
3.43154	0.193224	standard
3.43878	0.188551	standard
3.52042	0.193722	standard
3.52487	0.195989	standard
3.53272	0.154808	standard
3.53716	0.152028	standard
3.85083	0.0251411	standard
3.85546	0.0368964	standard
3.85782	0.09159	standard
3.86236	0.105984	standard
3.86481	0.141546	standard
3.86932	0.141174	standard
3.87183	0.10584	standard
3.87632	0.0916766	standard
3.87868	0.0369213	standard
3.88331	0.0251461	standard
1.12467	1.00001	standard
1.13131	1.00001	standard
3.41974	0.148891	standard
3.42669	0.155218	standard
3.43144	0.192418	standard
3.43828	0.187539	standard
3.52082	0.192605	standard
3.52507	0.194826	standard
3.53252	0.156001	standard
3.53667	0.153328	standard
3.85162	0.0251359	standard
3.85607	0.0373091	standard
3.85824	0.0916243	standard
3.86255	0.105231	standard
3.86493	0.141312	standard
3.86923	0.140996	standard
3.87159	0.105505	standard
3.87587	0.0919181	standard
3.87809	0.0370476	standard
3.88251	0.0251239	standard
1.12497	0.999711	standard
1.13101	1.00001	standard
3.42073	0.150717	standard
3.42699	0.157108	standard
3.43124	0.189591	standard
3.43759	0.185609	standard
3.52151	0.191312	standard
3.52526	0.193457	standard
3.53212	0.157783	standard
3.53588	0.155199	standard
3.85301	0.0250629	standard
3.85717	0.0376026	standard
3.85909	0.0923386	standard
3.86294	0.105004	standard
3.86511	0.140334	standard
3.86899	0.141615	standard
3.87114	0.105591	standard
3.87505	0.0922014	standard
3.87697	0.0375521	standard
3.88113	0.0250497	standard
1.12546	1.00001	standard
1.13052	0.99952	standard
3.42212	0.15326	standard
3.42738	0.159494	standard
3.43104	0.188139	standard
3.4363	0.182597	standard
3.5225	0.188083	standard
3.52576	0.190192	standard
3.53153	0.160408	standard
3.53469	0.157655	standard
3.85519	0.0251507	standard
3.85856	0.0369335	standard
3.86028	0.0917213	standard
3.86361	0.106418	standard
3.86538	0.141086	standard
3.86867	0.141228	standard
3.87054	0.10503	standard
3.87384	0.0906527	standard
3.87895	0.0250592	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-2-Propanediol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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