N-phenethyl-2-furamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02387
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C13H13NO2/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15)
	Note 1	23?28

Sample description:

Compound	Type	Concentration
N-phenethyl-2-furamide	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	17	18	19	20	21	22	23	24	25	26	27	28
17	7.274	7.229	7.229	0	0	0	0	0	0	0	0	0
18	0	7.345	1.5	0	7.662	0	0	0	0	0	0	0
19	0	0	7.345	0	0	7.662	0	0	0	0	0	0
20	0	0	0	6.584	0	0	3.66	0	0	0	0	1.999
21	0	0	0	0	7.303	1.5	0	0	0	0	0	0
22	0	0	0	0	0	7.303	0	0	0	0	0	0
23	0	0	0	0	0	0	7.064	0	0	0	0	0
24	0	0	0	0	0	0	0	2.913	-14.0	7.036	7.036	0
25	0	0	0	0	0	0	0	0	2.913	7.036	7.036	0
26	0	0	0	0	0	0	0	0	0	3.626	-14.0	0
27	0	0	0	0	0	0	0	0	0	0	3.626	0
28	0	0	0	0	0	0	0	0	0	0	0	7.618

Spectra

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

PPM	Amplitude	Peak Type
2.9014	0.47417	standard
2.9131	0.940195	standard
2.92479	0.489262	standard
3.61386	0.488941	standard
3.62565	0.940042	standard
3.63734	0.47415	standard
6.57942	0.301891	standard
6.58272	0.355269	standard
6.58526	0.356824	standard
6.58843	0.305136	standard
7.0613	0.495683	standard
7.06729	0.495495	standard
7.26129	0.174494	standard
7.27296	0.395908	standard
7.2847	0.34248	standard
7.29558	0.571324	standard
7.30817	1.00023	standard
7.33394	0.598194	standard
7.34605	0.664246	standard
7.35823	0.246504	standard
7.61627	0.56162	standard
7.61923	0.561453	standard
2.69989	0.0444641	standard
2.74294	0.0512173	standard
2.90891	0.158415	standard
3.06778	0.14155	standard
3.47102	0.141566	standard
3.62984	0.15857	standard
3.7959	0.0512541	standard
3.8389	0.044505	standard
6.51242	0.0628533	standard
6.56221	0.0807963	standard
6.5998	0.0955311	standard
6.64711	0.0912794	standard
7.02327	0.150157	standard
7.11423	0.119887	standard
7.31387	1.0	standard
7.59541	0.150413	standard
7.64043	0.139947	standard
2.79468	0.06995	standard
2.90866	0.188769	standard
3.01967	0.144828	standard
3.51905	0.144837	standard
3.63006	0.188782	standard
3.74403	0.0699661	standard
6.53695	0.071785	standard
6.57008	0.089514	standard
6.59519	0.100601	standard
6.62702	0.091619	standard
7.03599	0.150475	standard
7.09638	0.124887	standard
7.31404	1.0	standard
7.60283	0.154938	standard
7.63298	0.149447	standard
2.82143	0.09206	standard
2.90903	0.226946	standard
2.99506	0.155962	standard
3.54368	0.155968	standard
3.62971	0.226956	standard
3.71725	0.0918204	standard
6.54898	0.081431	standard
6.57385	0.098822	standard
6.59259	0.108769	standard
6.6167	0.0960961	standard
7.04267	0.158494	standard
7.088	0.136449	standard
7.31432	1.0	standard
7.48415	0.0123081	standard
7.6065	0.165359	standard
7.62919	0.163743	standard
2.83167	0.102198	standard
2.90954	0.245785	standard
2.98664	0.162313	standard
3.55211	0.162321	standard
3.62917	0.246078	standard
3.70705	0.102511	standard
6.55295	0.0858891	standard
6.57502	0.103814	standard
6.59172	0.113122	standard
6.61317	0.0995766	standard
7.04498	0.163866	standard
7.08525	0.143019	standard
7.15832	0.0154081	standard
7.31455	1.00001	standard
7.4658	0.0123611	standard
7.60778	0.172463	standard
7.62788	0.171067	standard
2.84	0.113089	standard
2.91006	0.266147	standard
2.97972	0.170489	standard
3.55902	0.170497	standard
3.62865	0.266463	standard
3.69871	0.113445	standard
6.55618	0.0914516	standard
6.57593	0.10971	standard
6.59107	0.119039	standard
6.6103	0.104003	standard
7.04684	0.171133	standard
7.08309	0.151201	standard
7.1733	0.0147731	standard
7.31482	1.0	standard
7.42731	0.0204881	standard
7.4536	0.0153701	standard
7.60878	0.180748	standard
7.62691	0.180653	standard
2.87723	0.253209	standard
2.91233	0.541678	standard
2.94744	0.306372	standard
3.59126	0.307288	standard
3.62638	0.542381	standard
3.66151	0.253193	standard
6.5702	0.175231	standard
6.58005	0.207345	standard
6.58765	0.21478	standard
6.59738	0.185099	standard
7.0554	0.303383	standard
7.07347	0.286751	standard
7.23129	0.0444801	standard
7.23744	0.045036	standard
7.26391	0.14378	standard
7.28783	0.289398	standard
7.31437	1.0	standard
7.34215	0.233349	standard
7.35939	0.150771	standard
7.38588	0.0605933	standard
7.39243	0.0567201	standard
7.61319	0.33184	standard
7.62231	0.331893	standard
2.88941	0.363185	standard
2.91282	0.754654	standard
2.93624	0.412928	standard
3.60246	0.411567	standard
3.62592	0.754625	standard
3.64933	0.363182	standard
6.57486	0.245157	standard
6.58135	0.287877	standard
6.58643	0.289881	standard
6.5929	0.247805	standard
7.05835	0.404332	standard
7.07043	0.400007	standard
7.24778	0.0917495	standard
7.2695	0.254969	standard
7.29063	0.524962	standard
7.31161	1.0	standard
7.32638	0.686587	standard
7.34717	0.32775	standard
7.35115	0.347919	standard
7.37307	0.117794	standard
7.61473	0.453907	standard
7.62077	0.453885	standard
2.89541	0.414624	standard
2.913	0.850393	standard
2.93054	0.457112	standard
3.60816	0.455483	standard
3.62575	0.85039	standard
3.64329	0.416109	standard
6.57713	0.274735	standard
6.58211	0.324666	standard
6.58575	0.324667	standard
6.59073	0.274738	standard
7.05982	0.449947	standard
7.06886	0.44998	standard
7.25467	0.129046	standard
7.27159	0.320722	standard
7.29027	0.618844	standard
7.31012	1.0	standard
7.3298	0.643116	standard
7.34799	0.494718	standard
7.3657	0.169806	standard
7.61544	0.505623	standard
7.62006	0.505614	standard
2.89902	0.453451	standard
2.91305	0.89926	standard
2.92712	0.478415	standard
3.61163	0.478484	standard
3.62567	0.900545	standard
3.63967	0.452198	standard
6.57857	0.291921	standard
6.58245	0.343244	standard
6.5854	0.342066	standard
6.5894	0.289502	standard
7.06071	0.475313	standard
7.06787	0.475331	standard
7.25865	0.154294	standard
7.27249	0.365446	standard
7.28651	0.367817	standard
7.29392	0.525384	standard
7.30903	1.0	standard
7.33222	0.613176	standard
7.34673	0.595973	standard
7.3612	0.211346	standard
7.61589	0.532902	standard
7.61961	0.532897	standard
2.9014	0.474177	standard
2.9131	0.940209	standard
2.92479	0.48927	standard
3.61386	0.488948	standard
3.62565	0.940056	standard
3.63734	0.474157	standard
6.57942	0.301876	standard
6.58272	0.355253	standard
6.58526	0.356861	standard
6.58843	0.305355	standard
7.0613	0.495509	standard
7.06729	0.495623	standard
7.26129	0.174493	standard
7.27296	0.395906	standard
7.2847	0.34248	standard
7.29558	0.57132	standard
7.30817	1.00023	standard
7.33394	0.598196	standard
7.34605	0.664243	standard
7.35823	0.246502	standard
7.61627	0.561253	standard
7.61923	0.561551	standard
2.90309	0.492928	standard
2.91314	0.96524	standard
2.9232	0.492926	standard
3.61554	0.492938	standard
3.6256	0.965329	standard
3.63561	0.49482	standard
6.58008	0.30971	standard
6.5829	0.363977	standard
6.58506	0.364031	standard
6.58788	0.310157	standard
7.06169	0.506877	standard
7.06689	0.50708	standard
7.26314	0.187735	standard
7.27325	0.420007	standard
7.28335	0.332268	standard
7.29671	0.6114	standard
7.30752	1.00017	standard
7.33525	0.584315	standard
7.34566	0.707562	standard
7.35617	0.270196	standard
7.61644	0.57127	standard
7.61906	0.571349	standard
2.90378	0.500194	standard
2.91314	0.980206	standard
2.92256	0.501971	standard
3.61619	0.501984	standard
3.6256	0.980304	standard
3.63492	0.502383	standard
6.58037	0.315526	standard
6.583	0.371949	standard
6.58496	0.37195	standard
6.58759	0.315526	standard
7.06189	0.515304	standard
7.0667	0.515382	standard
7.26391	0.194913	standard
7.27335	0.432493	standard
7.2828	0.330744	standard
7.29717	0.635472	standard
7.30726	1.00006	standard
7.33579	0.577822	standard
7.34555	0.729148	standard
7.35533	0.283341	standard
7.61653	0.580411	standard
7.61897	0.580456	standard
2.90437	0.503205	standard
2.91314	0.986585	standard
2.92196	0.505251	standard
3.61678	0.505265	standard
3.6256	0.98669	standard
3.63432	0.505694	standard
6.58056	0.318508	standard
6.58298	0.372671	standard
6.58487	0.370599	standard
6.58741	0.314285	standard
7.06198	0.518691	standard
7.0665	0.518572	standard
7.26453	0.197726	standard
7.27342	0.442714	standard
7.2823	0.326089	standard
7.29754	0.648903	standard
7.30702	1.00043	standard
7.33632	0.578099	standard
7.34539	0.745456	standard
7.35465	0.297234	standard
7.61663	0.58642	standard
7.61887	0.586316	standard
2.90532	0.512023	standard
2.91314	0.999669	standard
2.92097	0.512021	standard
3.61777	0.512176	standard
3.62557	1.00045	standard
3.63333	0.512417	standard
6.58093	0.319776	standard
6.58319	0.379849	standard
6.58477	0.379849	standard
6.58703	0.319776	standard
7.06228	0.525606	standard
7.0663	0.525609	standard
7.2656	0.206613	standard
7.27354	0.45955	standard
7.28146	0.318881	standard
7.29821	0.677925	standard
7.30661	0.986439	standard
7.33716	0.569328	standard
7.34525	0.761393	standard
7.35346	0.311647	standard
7.61671	0.588551	standard
7.6188	0.588551	standard
2.90581	0.511427	standard
2.91314	0.99779	standard
2.92058	0.510911	standard
3.61817	0.511163	standard
3.62555	1.0	standard
3.63293	0.511164	standard
6.58114	0.322478	standard
6.58316	0.375923	standard
6.5848	0.375922	standard
6.58683	0.32247	standard
7.06238	0.524347	standard
7.06621	0.524092	standard
7.26609	0.20719	standard
7.2736	0.460287	standard
7.28111	0.3152	standard
7.29845	0.684497	standard
7.30646	0.9795	standard
7.33747	0.556508	standard
7.34522	0.772792	standard
7.35296	0.31582	standard
7.61681	0.593789	standard
7.61869	0.593788	standard
2.90616	0.512471	standard
2.91314	0.997681	standard
2.92018	0.510972	standard
3.61851	0.512179	standard
3.62555	1.0	standard
3.63259	0.51218	standard
6.58122	0.318036	standard
6.58329	0.380433	standard
6.58468	0.382858	standard
6.58663	0.323286	standard
7.06247	0.524474	standard
7.06611	0.524477	standard
7.26649	0.209083	standard
7.27362	0.465665	standard
7.28076	0.310691	standard
7.29873	0.691753	standard
7.30626	0.972696	standard
7.33781	0.552783	standard
7.34515	0.778387	standard
7.35252	0.322027	standard
7.6168	0.593366	standard
7.6186	0.593366	standard
2.90779	0.510124	standard
2.91319	1.0	standard
2.91859	0.510124	standard
3.6201	0.511852	standard
3.62555	0.999825	standard
3.63095	0.510102	standard
6.5819	0.325071	standard
6.58334	0.378078	standard
6.58451	0.37459	standard
6.58607	0.318061	standard
7.06287	0.523	standard
7.06572	0.523188	standard
7.26827	0.221794	standard
7.2738	0.4785	standard
7.2793	0.298712	standard
7.2997	0.720677	standard
7.30553	0.946938	standard
7.33932	0.524239	standard
7.34494	0.791838	standard
7.35066	0.345091	standard
7.61709	0.597505	standard
7.61842	0.597657	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-phenethyl-2-furamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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