2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01809
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H16FN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3
	Note 1	28,29?30,31
	Note 2	26?27

Sample description:

Compound	Type	Concentration
2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile	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	29	30	31
17	2.877	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	2.877	-14.0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	2.877	0	0	0	0	0	0	0	0	0	0	0	0
20	0	0	0	2.877	-14.0	-14.0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	2.877	-14.0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	0	2.877	0	0	0	0	0	0	0	0	0
23	0	0	0	0	0	0	6.555	0	0	8.668	9.084	0	0	0	0
24	0	0	0	0	0	0	0	2.054	-14.0	0	0	7.096	7.096	5.324	11.926
25	0	0	0	0	0	0	0	0	2.054	0	0	7.096	7.096	11.926	5.324
26	0	0	0	0	0	0	0	0	0	16.651	1.535	0	0	0	0
27	0	0	0	0	0	0	0	0	0	0	6.654	0	0	0	0
28	0	0	0	0	0	0	0	0	0	0	0	3.396	-14.0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	3.396	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	3.241	-14.0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.241

Spectra

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

PPM	Amplitude	Peak Type
2.02768	0.0229893	standard
2.03961	0.0544883	standard
2.04842	0.0433694	standard
2.0536	0.0554098	standard
2.05951	0.0426333	standard
2.06811	0.0538637	standard
2.08006	0.0229023	standard
2.87729	1.0	standard
3.19374	0.00109338	standard
3.22653	0.0862033	standard
3.23539	0.0530293	standard
3.24094	0.0807743	standard
3.24626	0.0535413	standard
3.25528	0.0861772	standard
3.28827	0.00113563	standard
3.38459	0.0869998	standard
3.39637	0.169842	standard
3.40817	0.0869738	standard
6.54005	0.0360544	standard
6.5549	0.0774661	standard
6.5696	0.0484053	standard
6.64625	0.0613625	standard
6.6484	0.0620836	standard
6.66139	0.0463997	standard
6.66354	0.0455836	standard
7.45641	0.0290738	standard
7.45856	0.0292879	standard
7.47078	0.0297774	standard
7.47294	0.0298508	standard
7.48415	0.0298508	standard
7.4863	0.0297773	standard
7.49852	0.0292879	standard
7.50067	0.0290738	standard
1.61182	0.00857313	standard
1.66221	0.0100091	standard
1.80533	0.0305771	standard
1.82834	0.0300031	standard
1.96582	0.0500121	standard
2.04358	0.0475021	standard
2.13126	0.0476583	standard
2.21467	0.0578081	standard
2.28787	0.0310191	standard
2.38349	0.0330041	standard
2.39976	0.0325801	standard
2.62094	0.0152731	standard
2.87728	1.0	standard
3.05571	0.124516	standard
3.1687	0.075957	standard
3.24626	0.147808	standard
3.4058	0.160506	standard
3.57829	0.0574891	standard
6.2706	0.00916913	standard
6.49923	0.0783631	standard
6.57034	0.0873571	standard
6.66215	0.180377	standard
6.795	0.0183141	standard
6.8676	0.0109421	standard
7.01817	0.00597313	standard
7.15579	0.02641	standard
7.25036	0.0250811	standard
7.31682	0.0241381	standard
7.36205	0.0170681	standard
7.41164	0.0236101	standard
7.57123	0.0256691	standard
7.66794	0.0222391	standard
7.73182	0.0212683	standard
7.82763	0.0196151	standard
7.96213	0.00273613	standard
1.77181	0.0112511	standard
1.78996	0.0119681	standard
1.90095	0.0401811	standard
2.01873	0.052869	standard
2.10478	0.0438082	standard
2.17798	0.0560914	standard
2.29065	0.0263451	standard
2.30186	0.0262821	standard
2.50638	0.00374413	standard
2.87729	1.0	standard
3.10886	0.104121	standard
3.18903	0.060782	standard
3.28522	0.150853	standard
3.3997	0.20915	standard
3.51861	0.068663	standard
6.37262	0.01234	standard
6.52436	0.072071	standard
6.59566	0.0861692	standard
6.64413	0.162821	standard
6.74521	0.0195811	standard
7.15644	0.00341312	standard
7.26078	0.0267941	standard
7.31464	0.0253733	standard
7.37708	0.025289	standard
7.43049	0.0263413	standard
7.538	0.0273323	standard
7.59266	0.0238592	standard
7.65376	0.0229741	standard
7.70791	0.0222751	standard
7.81216	0.00236613	standard
1.85364	0.0139081	standard
1.94132	0.0445941	standard
2.03227	0.0541142	standard
2.09258	0.0434222	standard
2.1512	0.0559244	standard
2.23957	0.0255171	standard
2.39519	0.00204412	standard
2.48069	0.00187612	standard
2.87729	1.0	standard
3.13945	0.0986261	standard
3.20136	0.0572252	standard
3.25286	0.0796912	standard
3.28475	0.071981	standard
3.31114	0.111877	standard
3.3533	0.084883	standard
3.39901	0.169292	standard
3.48745	0.0738892	standard
6.42203	0.015047	standard
6.5358	0.0681383	standard
6.61091	0.0965711	standard
6.6298	0.128736	standard
6.72051	0.0216633	standard
7.22249	0.00242213	standard
7.31441	0.027713	standard
7.34922	0.026459	standard
7.40675	0.027053	standard
7.4409	0.0270751	standard
7.52256	0.027508	standard
7.55764	0.0254002	standard
7.61423	0.024675	standard
7.64919	0.0241904	standard
7.74104	0.00186412	standard
1.87516	0.0148421	standard
1.95436	0.045787	standard
2.016	0.0433691	standard
2.03639	0.05415	standard
2.08854	0.043325	standard
2.1415	0.0558781	standard
2.22033	0.0254071	standard
2.35879	0.00173013	standard
2.43517	0.00141712	standard
2.87729	1.0	standard
3.15001	0.0971729	standard
3.20561	0.056358	standard
3.24944	0.079274	standard
3.2778	0.061463	standard
3.32157	0.117881	standard
3.39853	0.168453	standard
3.47709	0.0755091	standard
6.43819	0.016304	standard
6.5392	0.0663821	standard
6.62149	0.12703	standard
6.63872	0.106137	standard
6.71221	0.023123	standard
6.73737	0.0112211	standard
7.24352	0.00204512	standard
7.33224	0.027826	standard
7.36138	0.0269861	standard
7.4164	0.0280544	standard
7.44492	0.027424	standard
7.51732	0.027643	standard
7.54657	0.026178	standard
7.60074	0.025366	standard
7.62985	0.0249282	standard
7.71852	0.00162513	standard
1.89281	0.0156551	standard
1.96463	0.0468445	standard
2.01962	0.043217	standard
2.03981	0.0540862	standard
2.08529	0.043339	standard
2.13352	0.0559002	standard
2.20461	0.02539	standard
2.32904	0.00153712	standard
2.39787	0.00116012	standard
2.87729	1.0	standard
3.1586	0.0961762	standard
3.209	0.0557794	standard
3.2476	0.0791874	standard
3.27383	0.05807	standard
3.32852	0.161548	standard
3.39813	0.168222	standard
3.46885	0.0768831	standard
6.45092	0.0174832	standard
6.54178	0.0651614	standard
6.61713	0.141286	standard
6.63904	0.0957901	standard
6.70526	0.0239241	standard
6.7283	0.012782	standard
7.26028	0.00173213	standard
7.34677	0.0282096	standard
7.37137	0.0275615	standard
7.42377	0.0290451	standard
7.44797	0.0279121	standard
7.51331	0.0278925	standard
7.53805	0.027005	standard
7.58976	0.0259881	standard
7.61435	0.0255701	standard
7.70097	0.00140813	standard
1.97424	0.019689	standard
2.01008	0.0518697	standard
2.03689	0.0437001	standard
2.05096	0.054886	standard
2.07007	0.0419229	standard
2.09538	0.0549096	standard
2.13109	0.0248133	standard
2.87729	1.0	standard
3.10061	0.00175512	standard
3.19867	0.091262	standard
3.2247	0.0534569	standard
3.24243	0.0804451	standard
3.25724	0.0547549	standard
3.28475	0.0804141	standard
3.36136	0.0904697	standard
3.39679	0.169299	standard
3.43218	0.0833465	standard
6.5063	0.0255722	standard
6.55112	0.0681139	standard
6.5933	0.0618981	standard
6.63259	0.0697701	standard
6.64093	0.0733393	standard
6.67777	0.0323488	standard
6.6861	0.0278612	standard
7.41236	0.0297224	standard
7.42075	0.030052	standard
7.45399	0.0303915	standard
7.46239	0.0303742	standard
7.49557	0.0295126	standard
7.50398	0.0293849	standard
7.53722	0.0287853	standard
7.54561	0.0284002	standard
2.00109	0.0213583	standard
2.02497	0.0530546	standard
2.0427	0.0435387	standard
2.05287	0.0550041	standard
2.06486	0.042608	standard
2.08194	0.0546501	standard
2.10576	0.0239089	standard
2.87729	1.0	standard
3.14703	0.00129113	standard
3.21248	0.0895386	standard
3.23001	0.0528721	standard
3.24154	0.0807739	standard
3.25173	0.054101	standard
3.26995	0.0827399	standard
3.33667	0.00239013	standard
3.37291	0.0876539	standard
3.39653	0.169698	standard
3.42014	0.0860461	standard
6.52358	0.0299971	standard
6.55327	0.0729416	standard
6.58219	0.0548973	standard
6.61022	0.00283412	standard
6.63913	0.066214	standard
6.64386	0.0683053	standard
6.66926	0.0387717	standard
6.674	0.0364648	standard
7.4344	0.029861	standard
7.43915	0.0301376	standard
7.46274	0.0305288	standard
7.46748	0.0305529	standard
7.48986	0.0299251	standard
7.49462	0.0298461	standard
7.51823	0.0292515	standard
7.52298	0.028962	standard
2.0144	0.0221618	standard
2.03231	0.0545643	standard
2.04556	0.0433542	standard
2.05353	0.0551042	standard
2.06218	0.042622	standard
2.07506	0.0533985	standard
2.09294	0.0235309	standard
2.87729	1.0	standard
3.17033	0.00117012	standard
3.2195	0.0873445	standard
3.23269	0.0528953	standard
3.24118	0.0803448	standard
3.24901	0.0538365	standard
3.26256	0.0850317	standard
3.31207	0.00137212	standard
3.37869	0.0869887	standard
3.39643	0.169839	standard
3.41417	0.0869437	standard
6.53192	0.0326262	standard
6.55417	0.0751866	standard
6.57604	0.0516063	standard
6.64261	0.0642588	standard
6.64591	0.0655662	standard
6.66526	0.0426079	standard
6.66855	0.0411603	standard
7.44543	0.0296806	standard
7.44873	0.0299239	standard
7.46683	0.0303521	standard
7.47013	0.03039	standard
7.48703	0.0303353	standard
7.49032	0.0299984	standard
7.50845	0.0292569	standard
7.51175	0.0290077	standard
2.02238	0.0226333	standard
2.03668	0.0545134	standard
2.04727	0.0433447	standard
2.05364	0.055356	standard
2.06056	0.0428245	standard
2.07093	0.053571	standard
2.08521	0.0234629	standard
2.87729	1.0	standard
3.18437	0.001124	standard
3.22376	0.0872963	standard
3.23434	0.0529562	standard
3.24104	0.081474	standard
3.24735	0.053609	standard
3.25818	0.0854985	standard
3.29776	0.00119304	standard
3.38221	0.0869509	standard
3.39639	0.169765	standard
3.41055	0.0869395	standard
6.53687	0.0348714	standard
6.55464	0.0765897	standard
6.57217	0.0495883	standard
6.64483	0.0628616	standard
6.64735	0.0637561	standard
6.66294	0.0449901	standard
6.66546	0.0439825	standard
7.45201	0.0294502	standard
7.45453	0.0296582	standard
7.46926	0.0301569	standard
7.47179	0.0302275	standard
7.4853	0.0302275	standard
7.48782	0.030156	standard
7.50255	0.0296582	standard
7.50507	0.0294503	standard
2.02768	0.0229893	standard
2.03961	0.0544886	standard
2.04842	0.0433703	standard
2.0536	0.0554109	standard
2.05951	0.0426333	standard
2.06811	0.0538638	standard
2.08006	0.0229023	standard
2.87729	1.0	standard
3.19374	0.00109338	standard
3.22653	0.0862033	standard
3.23539	0.0530296	standard
3.24094	0.0807743	standard
3.24626	0.0535413	standard
3.25528	0.0861772	standard
3.28827	0.00113563	standard
3.38459	0.0869998	standard
3.39637	0.169841	standard
3.40817	0.0869738	standard
6.54005	0.0360544	standard
6.5549	0.0774661	standard
6.5696	0.0484063	standard
6.64625	0.0613635	standard
6.6484	0.0620848	standard
6.66139	0.0463997	standard
6.66354	0.0455837	standard
7.45641	0.0290748	standard
7.45856	0.0292879	standard
7.47078	0.0297774	standard
7.47294	0.0298508	standard
7.48415	0.0298508	standard
7.4863	0.0297774	standard
7.49852	0.0292879	standard
7.50067	0.0290748	standard
2.03145	0.0229593	standard
2.04167	0.0542509	standard
2.04921	0.0431509	standard
2.05378	0.0555122	standard
2.05871	0.042654	standard
2.06616	0.0535449	standard
2.07634	0.0229703	standard
2.87729	1.0	standard
3.20047	0.00108022	standard
3.22856	0.08637	standard
3.23618	0.0529554	standard
3.24095	0.0810267	standard
3.24547	0.0535975	standard
3.2532	0.0860642	standard
3.28142	0.00110375	standard
3.38622	0.0870257	standard
3.39637	0.16976	standard
3.40649	0.086932	standard
6.54233	0.0369454	standard
6.55503	0.0776912	standard
6.56761	0.0475843	standard
6.64743	0.0616882	standard
6.64909	0.062247	standard
6.6604	0.0484587	standard
6.66206	0.0478243	standard
7.45955	0.0289618	standard
7.46137	0.029168	standard
7.47197	0.0301453	standard
7.47364	0.0302133	standard
7.48332	0.0297299	standard
7.48515	0.0296589	standard
7.49575	0.0296468	standard
7.49741	0.0294541	standard
2.03298	0.0230452	standard
2.04254	0.054607	standard
2.04951	0.0432933	standard
2.05383	0.0553311	standard
2.0584	0.0428492	standard
2.06531	0.05377	standard
2.07485	0.0229593	standard
2.87729	1.0	standard
3.20314	0.00107616	standard
3.22936	0.0863703	standard
3.2365	0.0530946	standard
3.2409	0.0813243	standard
3.24518	0.0534057	standard
3.25235	0.0863833	standard
3.27873	0.00109333	standard
3.38687	0.0869252	standard
3.39636	0.169837	standard
3.4058	0.0869518	standard
6.54322	0.0373084	standard
6.55506	0.0785029	standard
6.56682	0.0472553	standard
6.6478	0.0608026	standard
6.64942	0.0613441	standard
6.65988	0.0485594	standard
6.6615	0.0479482	standard
7.46083	0.0291315	standard
7.46246	0.029329	standard
7.47233	0.0298227	standard
7.47396	0.0298879	standard
7.48302	0.0298879	standard
7.48465	0.0298227	standard
7.49453	0.029329	standard
7.49615	0.0291315	standard
2.03427	0.0230237	standard
2.04322	0.0542856	standard
2.0498	0.0430822	standard
2.05385	0.0551125	standard
2.05815	0.0429202	standard
2.06463	0.0536717	standard
2.07357	0.0229284	standard
2.87729	1.0	standard
3.20548	0.00107016	standard
3.2301	0.0864662	standard
3.23677	0.053058	standard
3.24091	0.0802742	standard
3.24491	0.0534725	standard
3.25166	0.0863144	standard
3.27635	0.00108533	standard
3.38746	0.0868868	standard
3.39633	0.169938	standard
3.4052	0.0868815	standard
6.54401	0.0376304	standard
6.5551	0.0794054	standard
6.56612	0.0469703	standard
6.64817	0.0601211	standard
6.64974	0.0606401	standard
6.65959	0.0496356	standard
6.661	0.0490986	standard
7.4619	0.028892	standard
7.46347	0.0290943	standard
7.47271	0.0295867	standard
7.47428	0.0296561	standard
7.48271	0.0296561	standard
7.48428	0.0295867	standard
7.49351	0.0290943	standard
7.49508	0.028892	standard
2.03645	0.0229988	standard
2.04442	0.0541852	standard
2.0503	0.0432869	standard
2.05389	0.0556761	standard
2.0577	0.0427484	standard
2.06347	0.0536362	standard
2.07144	0.0230097	standard
2.87729	1.0	standard
3.20938	0.00106412	standard
3.23129	0.0864733	standard
3.23718	0.0529255	standard
3.24091	0.0821696	standard
3.24442	0.0535892	standard
3.25042	0.0864492	standard
3.27239	0.00107356	standard
3.38845	0.0868495	standard
3.39633	0.169936	standard
3.40421	0.0868458	standard
6.5453	0.0381634	standard
6.5552	0.0788532	standard
6.56503	0.0464903	standard
6.64884	0.059319	standard
6.65026	0.0597986	standard
6.65897	0.0502561	standard
6.66024	0.0497663	standard
7.46372	0.0286443	standard
7.46515	0.028856	standard
7.47334	0.0293402	standard
7.47477	0.0294181	standard
7.48222	0.0294181	standard
7.48365	0.0293402	standard
7.49183	0.028856	standard
7.49326	0.0286443	standard
2.03744	0.0230265	standard
2.04494	0.054412	standard
2.0505	0.0431226	standard
2.05388	0.0552836	standard
2.05751	0.0425531	standard
2.06295	0.053813	standard
2.07044	0.0230393	standard
2.87729	1.0	standard
3.21107	0.00106213	standard
3.23179	0.0864632	standard
3.23738	0.0529366	standard
3.24091	0.0812558	standard
3.24423	0.0536453	standard
3.24993	0.0864371	standard
3.27072	0.0010708	standard
3.3889	0.0870428	standard
3.39633	0.169939	standard
3.40381	0.0868091	standard
6.5458	0.0383894	standard
6.5552	0.0785252	standard
6.56454	0.0462863	standard
6.64916	0.0605748	standard
6.65034	0.0609831	standard
6.65863	0.0495609	standard
6.65998	0.0490508	standard
7.4645	0.0286373	standard
7.46584	0.0288401	standard
7.47362	0.029332	standard
7.47497	0.0294043	standard
7.48202	0.0294043	standard
7.48337	0.0293318	standard
7.49114	0.0288401	standard
7.49249	0.0286373	standard
2.03823	0.0229952	standard
2.04541	0.0547311	standard
2.05065	0.0430261	standard
2.05391	0.0553256	standard
2.0573	0.0426118	standard
2.06254	0.053831	standard
2.06965	0.0230198	standard
2.87729	1.0	standard
3.21255	0.0010601	standard
3.23223	0.0862347	standard
3.23757	0.0530142	standard
3.24091	0.0803438	standard
3.24405	0.0536225	standard
3.24948	0.0862204	standard
3.26923	0.0010668	standard
3.38924	0.0868091	standard
3.39633	0.169936	standard
3.40342	0.0868063	standard
6.54629	0.0385954	standard
6.55524	0.0798024	standard
6.56404	0.0461263	standard
6.64945	0.0606948	standard
6.65054	0.0610763	standard
6.65843	0.0500055	standard
6.65968	0.0495218	standard
7.46523	0.0286927	standard
7.46649	0.0288946	standard
7.47386	0.029381	standard
7.47511	0.0294475	standard
7.48187	0.0294475	standard
7.48313	0.029381	standard
7.4905	0.0288946	standard
7.49175	0.0286927	standard
2.0419	0.0229818	standard
2.04737	0.0542679	standard
2.05145	0.0431837	standard
2.05391	0.0555917	standard
2.05655	0.0427513	standard
2.06054	0.0540124	standard
2.06608	0.0229465	standard
2.87729	1.0	standard
3.21904	0.00105065	standard
3.23421	0.0860972	standard
3.23834	0.0533387	standard
3.2408	0.0807492	standard
3.24335	0.0530844	standard
3.24745	0.0864563	standard
3.26267	0.00105178	standard
3.39088	0.0870098	standard
3.39633	0.169928	standard
3.40178	0.0870078	standard
6.54848	0.0395514	standard
6.55528	0.0802976	standard
6.56216	0.0453223	standard
6.65048	0.0588655	standard
6.65139	0.0592104	standard
6.65751	0.0517152	standard
6.65843	0.0513333	standard
7.46832	0.0287799	standard
7.46923	0.0289727	standard
7.47496	0.0294581	standard
7.47587	0.0295263	standard
7.48112	0.0295263	standard
7.48203	0.0294581	standard
7.48776	0.0289727	standard
7.48867	0.0287799	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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