3-(2-Furyl)aniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02301
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H9NO/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2
	Note 1	15?16
	Note 2	17?18?14

Sample description:

Compound	Type	Concentration
3-(2-Furyl)aniline	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

	13	14	15	16	17	18	19
13	7.282	0	8.132	8.132	0	0	0
14	0	6.579	0	0	3.292	2.26	0
15	0	0	6.785	1.485	0	0	1.64
16	0	0	0	7.213	0	0	1.64
17	0	0	0	0	6.81	1.373	0
18	0	0	0	0	0	7.19	0
19	0	0	0	0	0	0	7.585

Spectra

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

PPM	Amplitude	Peak Type
6.57473	0.497702	standard
6.57932	0.717998	standard
6.58362	0.517146	standard
6.7781	0.506533	standard
6.79153	0.546973	standard
6.80799	0.671622	standard
6.81143	0.648221	standard
7.18968	0.849573	standard
7.20593	0.440232	standard
7.2194	0.618814	standard
7.26882	0.503351	standard
7.28229	0.784819	standard
7.29578	0.327397	standard
7.58515	1.0001	standard
6.50662	0.157153	standard
6.58381	0.321322	standard
6.63835	0.361927	standard
6.78772	0.497141	standard
6.86634	0.356805	standard
6.99992	0.0994681	standard
7.19671	1.0	standard
7.30631	0.278071	standard
7.3431	0.282118	standard
7.58048	0.410936	standard
6.53169	0.186033	standard
6.58201	0.33588	standard
6.62048	0.305821	standard
6.68386	0.137452	standard
6.7102	0.155337	standard
6.79445	0.52031	standard
6.84301	0.407134	standard
6.93039	0.0656571	standard
7.21254	1.0	standard
7.31713	0.301167	standard
7.45175	0.059056	standard
7.58323	0.450905	standard
6.54401	0.223735	standard
6.58129	0.376317	standard
6.61067	0.319183	standard
6.74604	0.202722	standard
6.79814	0.572659	standard
6.82623	0.492199	standard
6.90406	0.056149	standard
7.21934	1.0	standard
7.30516	0.339185	standard
7.40597	0.0697943	standard
7.58402	0.519374	standard
6.54817	0.254691	standard
6.58107	0.419209	standard
6.60736	0.348081	standard
6.74782	0.226784	standard
6.79935	0.631697	standard
6.82299	0.565692	standard
6.89587	0.0554942	standard
7.22429	1.0	standard
7.30141	0.375738	standard
7.39108	0.0815262	standard
7.58423	0.580412	standard
6.55136	0.279177	standard
6.58081	0.452901	standard
6.60476	0.368701	standard
6.74946	0.251571	standard
6.8004	0.679634	standard
6.8205	0.624347	standard
6.88933	0.0537061	standard
7.19286	0.654026	standard
7.22777	1.0	standard
7.29846	0.403292	standard
7.37923	0.0936047	standard
7.58443	0.63238	standard
6.56557	0.40608	standard
6.58004	0.608235	standard
6.59222	0.456597	standard
6.76487	0.404737	standard
6.77329	0.296104	standard
6.80366	1.00001	standard
6.81297	0.761826	standard
7.18883	0.917364	standard
7.22744	0.672377	standard
7.23561	0.493305	standard
7.2486	0.663633	standard
7.28738	0.585271	standard
7.32743	0.189758	standard
7.58501	0.858215	standard
6.57014	0.481677	standard
6.57969	0.702715	standard
6.58802	0.519643	standard
6.77132	0.48929	standard
6.80269	0.96268	standard
6.81306	0.671471	standard
7.19089	1.0	standard
7.19536	0.912789	standard
7.22416	0.702401	standard
7.25791	0.607689	standard
7.2844	0.733701	standard
7.31119	0.263979	standard
7.5851	0.991834	standard
6.57244	0.490601	standard
6.57948	0.710488	standard
6.58582	0.519533	standard
6.77469	0.500593	standard
6.79472	0.588776	standard
6.79828	0.471543	standard
6.80457	0.688157	standard
6.807	0.705386	standard
6.81238	0.653412	standard
7.18987	0.874192	standard
7.20146	0.457485	standard
7.22197	0.667552	standard
7.26312	0.554967	standard
7.2832	0.765138	standard
7.30337	0.294227	standard
7.58514	1.00007	standard
6.57388	0.496322	standard
6.57944	0.710157	standard
6.58447	0.519627	standard
6.77671	0.504489	standard
6.79283	0.555884	standard
6.8057	0.636392	standard
6.80765	0.675114	standard
6.81187	0.650041	standard
7.18975	0.851049	standard
7.20423	0.433489	standard
7.2205	0.637964	standard
7.26649	0.52375	standard
7.28263	0.776422	standard
7.29881	0.313412	standard
7.58514	1.0001	standard
6.57473	0.497703	standard
6.57932	0.718002	standard
6.58362	0.517148	standard
6.7781	0.506534	standard
6.79153	0.546974	standard
6.80799	0.671625	standard
6.81143	0.648223	standard
7.18968	0.849577	standard
7.20593	0.440232	standard
7.2194	0.618816	standard
7.26882	0.50335	standard
7.28229	0.784815	standard
7.29578	0.327394	standard
7.58515	1.0001	standard
6.57541	0.50087	standard
6.5793	0.7092	standard
6.58305	0.512545	standard
6.77903	0.508651	standard
6.79058	0.535809	standard
6.80688	0.616758	standard
6.80821	0.659721	standard
6.81122	0.640543	standard
7.18962	0.845044	standard
7.20702	0.44487	standard
7.21867	0.602268	standard
7.27055	0.488614	standard
7.2821	0.787328	standard
7.29365	0.33754	standard
7.58515	1.00014	standard
6.57569	0.508796	standard
6.57922	0.710302	standard
6.58275	0.508804	standard
6.77944	0.508577	standard
6.79023	0.534455	standard
6.80831	0.658756	standard
6.81114	0.657339	standard
7.18976	0.8439	standard
7.20752	0.448139	standard
7.21832	0.597657	standard
7.27125	0.482822	standard
7.28203	0.788642	standard
7.29286	0.341621	standard
7.58517	1.0	standard
6.57588	0.508457	standard
6.57915	0.709953	standard
6.58257	0.502683	standard
6.77978	0.510744	standard
6.78989	0.530837	standard
6.80843	0.65719	standard
6.81103	0.656094	standard
7.18963	0.845699	standard
7.20793	0.451468	standard
7.21802	0.592635	standard
7.27184	0.476763	standard
7.28196	0.788979	standard
7.29207	0.348313	standard
7.58518	1.00003	standard
6.57626	0.509344	standard
6.57922	0.703673	standard
6.58218	0.509348	standard
6.78033	0.522675	standard
6.78934	0.525193	standard
6.80853	0.655935	standard
6.81093	0.655183	standard
7.18976	0.84299	standard
7.20851	0.460971	standard
7.21759	0.586039	standard
7.27283	0.462743	standard
7.28186	0.795073	standard
7.29088	0.359019	standard
7.58518	1.00004	standard
6.57635	0.507461	standard
6.57917	0.711446	standard
6.58199	0.507465	standard
6.78057	0.515617	standard
6.78909	0.517728	standard
6.80763	0.599915	standard
6.80867	0.649561	standard
6.81079	0.64898	standard
6.81182	0.598749	standard
7.18972	0.835738	standard
7.20881	0.464113	standard
7.21733	0.58553	standard
7.27333	0.459512	standard
7.28186	0.795237	standard
7.29038	0.361267	standard
7.58518	1.00004	standard
6.57654	0.50573	standard
6.57922	0.721138	standard
6.5819	0.505733	standard
6.78083	0.518437	standard
6.7889	0.517095	standard
6.80777	0.601412	standard
6.80865	0.645304	standard
6.81084	0.658242	standard
7.18962	0.846796	standard
7.20906	0.459936	standard
7.21712	0.577351	standard
7.27373	0.455765	standard
7.2818	0.791915	standard
7.28989	0.362596	standard
7.58518	1.00005	standard
6.57711	0.499035	standard
6.57922	0.704274	standard
6.58133	0.499037	standard
6.7817	0.518313	standard
6.78794	0.519406	standard
6.80884	0.657258	standard
6.81048	0.640262	standard
6.81123	0.59145	standard
7.18962	0.836014	standard
7.2101	0.468476	standard
7.21634	0.556455	standard
7.27541	0.441405	standard
7.2817	0.788096	standard
7.2879	0.370372	standard
7.58518	1.00008	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(2-Furyl)aniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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