Propanol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00631
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	5	6	7	8	9	10	11
5	0.882	-12.5	-12.5	7.447	7.447	0	0
6	0	0.882	-12.5	7.447	7.447	0	0
7	0	0	0.882	7.447	7.447	0	0
8	0	0	0	1.535	-12.4	6.718	2.657
9	0	0	0	0	1.535	10.66	6.585
10	0	0	0	0	0	3.546	-12.4
11	0	0	0	0	0	0	3.546

Spectra

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

PPM	Amplitude	Peak Type
0.866909	0.487076	standard
0.8818	1.0006	standard
0.896698	0.516247	standard
1.47455	0.0018185	standard
1.48914	0.00515945	standard
1.49969	0.0461361	standard
1.51396	0.169198	standard
1.52817	0.308882	standard
1.54227	0.309401	standard
1.55662	0.161458	standard
1.57072	0.0359965	standard
1.58221	0.003952	standard
1.59632	0.00163813	standard
3.50731	0.00488003	standard
3.53264	0.297877	standard
3.54586	0.579694	standard
3.55916	0.286588	standard
3.58461	0.00592766	standard
0.6269	0.0984021	standard
0.689665	0.241935	standard
0.727144	0.218807	standard
0.764124	0.165592	standard
0.878254	1.0	standard
1.02461	0.79259	standard
1.1753	0.16559	standard
1.29537	0.313836	standard
1.45447	0.403222	standard
1.61254	0.338307	standard
1.70218	0.0934741	standard
1.80097	0.141358	standard
1.87936	0.059578	standard
1.96353	0.0357581	standard
2.02156	0.0279061	standard
3.08424	0.00627313	standard
3.14167	0.00812013	standard
3.39467	0.505054	standard
3.55333	0.727844	standard
3.7014	0.262768	standard
0.752607	0.307752	standard
0.879144	1.0	standard
0.988569	0.693924	standard
1.17143	0.0160101	standard
1.26455	0.104317	standard
1.36779	0.255061	standard
1.47896	0.384235	standard
1.59008	0.331054	standard
1.71445	0.157431	standard
1.82368	0.0357754	standard
1.85476	0.029681	standard
3.23312	0.00812112	standard
3.44144	0.498006	standard
3.55004	0.78092	standard
3.65295	0.29974	standard
0.785337	0.352075	standard
0.879295	1.0	standard
0.965772	0.657856	standard
1.17847	0.00741013	standard
1.32516	0.0869067	standard
1.40924	0.240206	standard
1.492	0.374868	standard
1.57829	0.328415	standard
1.67018	0.161791	standard
1.75293	0.033304	standard
1.7722	0.0302112	standard
3.3092	0.0102951	standard
3.46601	0.461095	standard
3.54818	0.761623	standard
3.62718	0.309917	standard
0.796281	0.363069	standard
0.879301	1.0	standard
0.957566	0.637275	standard
1.21507	0.00535212	standard
1.34675	0.08118	standard
1.42254	0.231808	standard
1.49659	0.366099	standard
1.57437	0.324762	standard
1.6553	0.160885	standard
1.72914	0.0327882	standard
1.74493	0.0301984	standard
3.33508	0.00843725	standard
3.47443	0.438685	standard
3.54766	0.73957	standard
3.61856	0.308597	standard
0.805001	0.374565	standard
0.879362	1.0	standard
0.950814	0.618893	standard
1.24493	0.00428712	standard
1.36434	0.0759161	standard
1.4332	0.225544	standard
1.50038	0.357478	standard
1.57097	0.320794	standard
1.64331	0.159491	standard
1.70999	0.0324132	standard
1.72311	0.0302116	standard
3.35591	0.00813325	standard
3.48129	0.417968	standard
3.5473	0.719617	standard
3.61166	0.306969	standard
0.84387	0.431144	standard
0.880941	1.00003	standard
0.918004	0.548931	standard
1.38577	0.00218113	standard
1.44758	0.0565053	standard
1.48298	0.188579	standard
1.51802	0.324772	standard
1.55349	0.309757	standard
1.5892	0.152725	standard
1.62335	0.0319654	standard
1.6265	0.0310706	standard
3.44983	0.00752033	standard
3.51301	0.32862	standard
3.54619	0.612765	standard
3.57915	0.289633	standard
3.64291	0.005045	standard
0.856728	0.460383	standard
0.881505	1.00023	standard
0.906288	0.531807	standard
1.43487	0.00198125	standard
1.45873	0.005477	standard
1.4764	0.0511521	standard
1.50013	0.178801	standard
1.52365	0.317311	standard
1.5472	0.308741	standard
1.57114	0.154975	standard
1.59429	0.0338196	standard
1.61199	0.00443804	standard
3.48169	0.00598568	standard
3.50456	0.0155981	standard
3.52387	0.30901	standard
3.54597	0.590716	standard
3.56805	0.286634	standard
3.61058	0.00699101	standard
0.863106	0.479283	standard
0.881704	1.00044	standard
0.9003	0.524816	standard
1.4596	0.00187604	standard
1.47767	0.005342	standard
1.49096	0.048468	standard
1.50879	0.173827	standard
1.52645	0.311452	standard
1.54413	0.311479	standard
1.56201	0.159245	standard
1.57972	0.0347503	standard
3.49766	0.00591241	standard
3.51478	0.0149193	standard
3.52932	0.299637	standard
3.54593	0.581477	standard
3.56251	0.28645	standard
3.57684	0.0139851	standard
3.59427	0.00495492	standard
0.866909	0.488106	standard
0.8818	1.0006	standard
0.896679	0.516544	standard
1.47463	0.00181822	standard
1.49974	0.0470378	standard
1.51396	0.169448	standard
1.52817	0.309201	standard
1.54227	0.309915	standard
1.55662	0.161782	standard
1.57069	0.0363276	standard
1.58149	0.00486225	standard
1.59632	0.00165513	standard
3.50734	0.00489332	standard
3.53264	0.298752	standard
3.54586	0.580468	standard
3.55914	0.287092	standard
3.57076	0.0138074	standard
3.58457	0.00490921	standard
0.869449	0.496099	standard
0.881858	1.0	standard
0.894251	0.512596	standard
1.48461	0.001865	standard
1.50558	0.0445902	standard
1.5175	0.166483	standard
1.52933	0.307697	standard
1.54106	0.312057	standard
1.55303	0.164056	standard
1.56466	0.038384	standard
1.57372	0.0049308	standard
1.58613	0.0016895	standard
3.51364	0.00580656	standard
3.52501	0.0146694	standard
3.53482	0.29737	standard
3.54586	0.577933	standard
3.55694	0.289909	standard
3.56674	0.0147731	standard
3.57817	0.00590989	standard
0.87125	0.500562	standard
0.881871	1.00012	standard
0.892516	0.509599	standard
1.49177	0.00174908	standard
1.50228	0.00503213	standard
1.50979	0.0440591	standard
1.51996	0.165807	standard
1.53014	0.30864	standard
1.54019	0.311592	standard
1.55042	0.166956	standard
1.56046	0.0384322	standard
1.5682	0.00497841	standard
1.57882	0.00169508	standard
3.51829	0.00593156	standard
3.52788	0.0166609	standard
3.53635	0.294374	standard
3.54586	0.573295	standard
3.5553	0.28537	standard
3.56378	0.0147679	standard
3.57354	0.00681121	standard
0.871966	0.502	standard
0.881908	1.00205	standard
0.891805	0.508463	standard
1.49464	0.00172901	standard
1.51148	0.0433177	standard
1.521	0.165737	standard
1.53049	0.305568	standard
1.53987	0.31203	standard
1.54942	0.165211	standard
1.55884	0.0398454	standard
1.56605	0.00490801	standard
1.57586	0.00169502	standard
3.52006	0.00689464	standard
3.52912	0.0155583	standard
3.53699	0.2962	standard
3.54585	0.578223	standard
3.55469	0.279687	standard
3.5625	0.0138156	standard
3.57164	0.00571347	standard
0.872615	0.501584	standard
0.881908	1.00232	standard
0.891201	0.506212	standard
1.49721	0.001737	standard
1.5063	0.00492548	standard
1.51291	0.0436383	standard
1.52189	0.166015	standard
1.53073	0.309704	standard
1.53954	0.306195	standard
1.54852	0.166366	standard
1.55737	0.0398202	standard
1.56403	0.0050038	standard
1.57328	0.00169901	standard
3.52169	0.00591763	standard
3.53013	0.0165173	standard
3.53759	0.292324	standard
3.54586	0.568851	standard
3.55415	0.283353	standard
3.56154	0.0148203	standard
3.57007	0.00687439	standard
0.873628	0.506935	standard
0.881908	1.00292	standard
0.890187	0.510045	standard
1.50136	0.0017271	standard
1.50979	0.00408804	standard
1.5154	0.0424595	standard
1.52329	0.166138	standard
1.53123	0.309139	standard
1.53906	0.310824	standard
1.547	0.167674	standard
1.55486	0.0397758	standard
1.5611	0.00409608	standard
1.56903	0.00169504	standard
3.52442	0.00593036	standard
3.53196	0.0138996	standard
3.53843	0.293641	standard
3.54585	0.572229	standard
3.55322	0.283421	standard
3.55976	0.014765	standard
3.56738	0.00592104	standard
0.874124	0.506822	standard
0.881908	1.00323	standard
0.88979	0.509477	standard
1.50314	0.00173117	standard
1.51086	0.00497516	standard
1.51644	0.0431764	standard
1.52394	0.16502	standard
1.53142	0.30921	standard
1.53883	0.310162	standard
1.5464	0.167439	standard
1.55385	0.0402381	standard
1.55982	0.00408235	standard
1.56725	0.00168809	standard
3.52551	0.00570541	standard
3.5328	0.0129571	standard
3.53887	0.300578	standard
3.54585	0.564268	standard
3.55282	0.277918	standard
3.55909	0.0155064	standard
3.56617	0.00491336	standard
0.874521	0.507058	standard
0.881908	1.00355	standard
0.889394	0.508262	standard
1.50473	0.00172824	standard
1.51204	0.00501427	standard
1.51732	0.0425347	standard
1.52449	0.166478	standard
1.53163	0.312137	standard
1.53862	0.307109	standard
1.54579	0.169129	standard
1.55294	0.0400315	standard
1.55849	0.00408304	standard
1.56567	0.00169124	standard
3.5265	0.00575566	standard
3.53333	0.0149556	standard
3.53919	0.292985	standard
3.54584	0.573102	standard
3.55248	0.286373	standard
3.55832	0.0139289	standard
3.56519	0.00488472	standard
0.87519	0.510365	standard
0.881911	1.00371	standard
0.8887	0.506686	standard
1.5075	0.00172067	standard
1.51895	0.0433953	standard
1.52543	0.165222	standard
1.53194	0.312629	standard
1.53831	0.307989	standard
1.54482	0.166127	standard
1.55132	0.0406126	standard
1.55618	0.00493689	standard
1.5629	0.0016975	standard
3.52828	0.00592614	standard
3.53444	0.014718	standard
3.53981	0.303141	standard
3.54585	0.589409	standard
3.55184	0.291247	standard
3.55723	0.0146229	standard
3.56342	0.00591914	standard
0.87623	0.506342	standard
0.881957	1.0	standard
0.887684	0.506209	standard
1.51176	0.00172434	standard
1.51737	0.00499406	standard
1.52144	0.0424879	standard
1.5269	0.164724	standard
1.53243	0.306222	standard
1.5378	0.307962	standard
1.54334	0.165241	standard
1.5488	0.0405961	standard
1.5529	0.00500153	standard
1.55854	0.00170123	standard
3.53095	0.00680891	standard
3.53618	0.0166476	standard
3.54071	0.290032	standard
3.54585	0.563213	standard
3.55094	0.274314	standard
3.55552	0.0156904	standard
3.56076	0.00687456	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Propanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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