N-{2-[(4-chlorobenzyl)thio]ethyl}-2-furamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05062
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)
	Note 1	226,27?29,30
	Note 2	21?28
	Note 3	24,25?22,23

Sample description:

Compound	Type	Concentration
N-{2-[(4-chlorobenzyl)thio]ethyl}-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

	20	21	22	23	24	25	26	27	28	29	30	31	32
20	6.625	3.791	0	0	0	0	0	0	2.417	0	0	0	0
21	0	7.11	0	0	0	0	0	0	0	0	0	0	0
22	0	0	7.312	1.5	8.564	0	0	0	0	0	0	0	0
23	0	0	0	7.312	0	8.564	0	0	0	0	0	0	0
24	0	0	0	0	7.299	1.5	0	0	0	0	0	0	0
25	0	0	0	0	0	7.299	0	0	0	0	0	0	0
26	0	0	0	0	0	0	3.485	-14.0	0	6.709	6.709	0	0
27	0	0	0	0	0	0	0	3.485	0	6.709	6.709	0	0
28	0	0	0	0	0	0	0	0	7.668	0	0	0	0
29	0	0	0	0	0	0	0	0	0	2.707	-14.0	0	0
30	0	0	0	0	0	0	0	0	0	0	2.707	0	0
31	0	0	0	0	0	0	0	0	0	0	0	3.767	-14.0
32	0	0	0	0	0	0	0	0	0	0	0	0	3.767

Spectra

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

PPM	Amplitude	Peak Type
2.69599	0.25962	standard
2.70713	0.510353	standard
2.71828	0.263177	standard
3.4743	0.263103	standard
3.4855	0.508973	standard
3.4967	0.25955	standard
3.76739	1.0	standard
6.62011	0.154838	standard
6.62439	0.197641	standard
6.626	0.197641	standard
6.63027	0.154839	standard
7.10712	0.26633	standard
7.11341	0.26634	standard
7.28823	0.126114	standard
7.30302	0.865373	standard
7.30765	0.868081	standard
7.32239	0.126166	standard
7.6657	0.286664	standard
7.66958	0.286663	standard
2.51065	0.0565841	standard
2.54229	0.0621961	standard
2.70211	0.181737	standard
2.85542	0.155012	standard
3.33727	0.156328	standard
3.49056	0.18551	standard
3.65526	0.0844781	standard
3.76731	0.505734	standard
6.54505	0.0644103	standard
6.63481	0.104769	standard
6.69552	0.0968744	standard
7.06794	0.167304	standard
7.16278	0.141115	standard
7.30532	1.0	standard
7.63975	0.155691	standard
7.6968	0.142206	standard
2.59148	0.0799682	standard
2.70198	0.204665	standard
2.80994	0.148837	standard
3.38269	0.149344	standard
3.49063	0.206265	standard
3.6018	0.0848671	standard
3.76738	0.501655	standard
6.57262	0.0695774	standard
6.6323	0.103222	standard
6.6733	0.0891416	standard
7.08096	0.154311	standard
7.14371	0.129177	standard
7.30535	1.0	standard
7.64882	0.148576	standard
7.68714	0.143812	standard
2.61978	0.093861	standard
2.70328	0.223323	standard
2.78606	0.146526	standard
3.40663	0.147058	standard
3.48935	0.223753	standard
3.57293	0.0958635	standard
3.76739	0.501815	standard
6.58613	0.0719044	standard
6.61974	0.0961721	standard
6.63083	0.102868	standard
6.66174	0.085647	standard
7.08789	0.148597	standard
7.1349	0.127875	standard
7.30534	1.0	standard
7.65344	0.146589	standard
7.68221	0.144736	standard
2.62973	0.098422	standard
2.70394	0.22945	standard
2.77781	0.145962	standard
3.41483	0.146077	standard
3.48868	0.229978	standard
3.56294	0.100105	standard
3.76739	0.501949	standard
6.59055	0.0726462	standard
6.62033	0.0966603	standard
6.63026	0.102866	standard
6.65775	0.0845943	standard
7.09024	0.146853	standard
7.13199	0.128065	standard
7.30531	1.00002	standard
7.655	0.145867	standard
7.68061	0.145038	standard
2.63766	0.102625	standard
2.70446	0.23421	standard
2.77111	0.145277	standard
3.42153	0.145322	standard
3.48813	0.234817	standard
3.55493	0.103699	standard
3.76739	0.502177	standard
6.59413	0.0733034	standard
6.62063	0.0972501	standard
6.62974	0.10276	standard
6.65466	0.083933	standard
7.09216	0.145573	standard
7.12973	0.128464	standard
7.30536	1.0	standard
7.65624	0.14589	standard
7.67929	0.145165	standard
2.67306	0.123721	standard
2.70647	0.260985	standard
2.73998	0.145969	standard
3.45265	0.146469	standard
3.48611	0.261134	standard
3.51962	0.123889	standard
3.76739	0.52287	standard
6.60987	0.079697	standard
6.62272	0.102966	standard
6.62753	0.10516	standard
6.64014	0.0836085	standard
7.10102	0.144054	standard
7.1198	0.137272	standard
7.30534	1.00001	standard
7.66191	0.151098	standard
7.67347	0.151085	standard
2.68455	0.148458	standard
2.70686	0.30137	standard
2.72923	0.163308	standard
3.4634	0.16385	standard
3.48572	0.301462	standard
3.50803	0.148553	standard
3.76739	0.595992	standard
6.61509	0.092657	standard
6.62354	0.118252	standard
6.62677	0.118542	standard
6.6352	0.0931727	standard
7.10407	0.160002	standard
7.11656	0.159139	standard
7.27521	0.035955	standard
7.30534	1.00003	standard
7.33541	0.035996	standard
7.66381	0.171862	standard
7.67147	0.171857	standard
2.69029	0.194239	standard
2.70701	0.388637	standard
2.72378	0.206459	standard
3.46886	0.205999	standard
3.4856	0.388386	standard
3.50234	0.193779	standard
3.76739	0.765738	standard
6.6176	0.118823	standard
6.62394	0.150755	standard
6.62645	0.150755	standard
6.63278	0.118824	standard
7.10554	0.204108	standard
7.11498	0.204133	standard
7.28183	0.0620582	standard
7.3052	1.00001	standard
7.32889	0.0621438	standard
7.66475	0.219997	standard
7.67053	0.219994	standard
2.69371	0.256987	standard
2.70709	0.504508	standard
2.72051	0.26038	standard
3.47212	0.261224	standard
3.48552	0.503746	standard
3.49892	0.256252	standard
3.76739	0.990259	standard
6.61915	0.153584	standard
6.62429	0.197457	standard
6.6261	0.197458	standard
6.63124	0.153585	standard
7.10653	0.263945	standard
7.114	0.263961	standard
7.28571	0.102825	standard
7.30362	1.00021	standard
7.30711	0.995752	standard
7.32491	0.102922	standard
7.66532	0.28397	standard
7.66996	0.283968	standard
2.69599	0.259819	standard
2.70713	0.510152	standard
2.71828	0.263379	standard
3.4743	0.263304	standard
3.4855	0.508772	standard
3.4967	0.25975	standard
3.76739	1.0	standard
6.62011	0.154859	standard
6.62439	0.197669	standard
6.626	0.197669	standard
6.63027	0.15486	standard
7.10712	0.266366	standard
7.11341	0.266375	standard
7.28823	0.126129	standard
7.30302	0.865496	standard
7.30765	0.868204	standard
7.32239	0.126182	standard
7.6657	0.286703	standard
7.66958	0.286702	standard
2.69757	0.261065	standard
2.70713	0.510166	standard
2.71675	0.261849	standard
3.47594	0.2621	standard
3.48545	0.510244	standard
3.49506	0.261883	standard
3.76739	1.0	standard
6.62089	0.154998	standard
6.62453	0.196988	standard
6.62597	0.197424	standard
6.62949	0.15629	standard
7.10761	0.266778	standard
7.11292	0.266784	standard
7.29006	0.147547	standard
7.3026	0.785624	standard
7.30806	0.789628	standard
7.32065	0.148556	standard
7.66598	0.286914	standard
7.6693	0.286913	standard
2.69822	0.261946	standard
2.70713	0.510148	standard
2.71605	0.261945	standard
3.47653	0.261965	standard
3.48545	0.510169	standard
3.49437	0.261968	standard
3.76739	1.0	standard
6.62119	0.155807	standard
6.62449	0.196106	standard
6.6259	0.196106	standard
6.6292	0.155807	standard
7.10771	0.266395	standard
7.11272	0.2664	standard
7.29078	0.158352	standard
7.30245	0.758318	standard
7.30828	0.760057	standard
7.31996	0.158135	standard
7.66608	0.286247	standard
7.66921	0.286247	standard
2.69881	0.261988	standard
2.70713	0.510022	standard
2.71556	0.261735	standard
3.47713	0.262005	standard
3.48545	0.510041	standard
3.49387	0.261755	standard
3.76739	1.0	standard
6.62148	0.156068	standard
6.62461	0.199296	standard
6.62576	0.198846	standard
6.62902	0.154619	standard
7.1079	0.266261	standard
7.11262	0.266265	standard
7.29137	0.166784	standard
7.3023	0.740422	standard
7.3084	0.734598	standard
7.31933	0.168911	standard
7.66617	0.286107	standard
7.66911	0.286107	standard
2.6997	0.261641	standard
2.70718	0.510813	standard
2.71462	0.262288	standard
3.47802	0.261807	standard
3.48545	0.509887	standard
3.49288	0.261809	standard
3.76739	1.0	standard
6.62186	0.15549	standard
6.62469	0.199413	standard
6.62569	0.198889	standard
6.62863	0.153913	standard
7.1082	0.266735	standard
7.11233	0.266738	standard
7.29231	0.186999	standard
7.30198	0.701771	standard
7.30865	0.70177	standard
7.31832	0.186995	standard
7.66636	0.287425	standard
7.66892	0.287425	standard
2.7001	0.261724	standard
2.70718	0.510487	standard
2.71422	0.262437	standard
3.47841	0.261896	standard
3.48545	0.509444	standard
3.49248	0.261898	standard
3.76739	1.0	standard
6.62206	0.156215	standard
6.62464	0.196048	standard
6.62574	0.195443	standard
6.62844	0.154484	standard
7.1083	0.26655	standard
7.11223	0.266552	standard
7.29271	0.194763	standard
7.30187	0.6857	standard
7.30876	0.685699	standard
7.31792	0.19476	standard
7.66646	0.288949	standard
7.66882	0.288949	standard
2.7005	0.261818	standard
2.70718	0.511255	standard
2.71387	0.261818	standard
3.47876	0.262457	standard
3.48545	0.510028	standard
3.49214	0.262459	standard
3.76739	1.0	standard
6.62214	0.154108	standard
6.62475	0.196466	standard
6.62574	0.197059	standard
6.62824	0.155889	standard
7.1084	0.266671	standard
7.11213	0.266673	standard
7.29311	0.202437	standard
7.30177	0.671775	standard
7.30889	0.676034	standard
7.3176	0.203617	standard
7.66645	0.285692	standard
7.66883	0.285692	standard
2.70203	0.262268	standard
2.70718	0.510866	standard
2.71234	0.262268	standard
3.48025	0.262262	standard
3.4854	0.510774	standard
3.4906	0.26099	standard
3.76739	1.0	standard
6.62293	0.156878	standard
6.62478	0.196257	standard
6.6256	0.195404	standard
6.62756	0.154465	standard
7.10879	0.266786	standard
7.11164	0.266787	standard
7.29462	0.24162	standard
7.30122	0.617618	standard
7.3094	0.617532	standard
7.31608	0.244057	standard
7.66674	0.286382	standard
7.66854	0.286382	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-{2-[(4-chlorobenzyl)thio]ethyl}-2-furamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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