5-Acetylamido-2-chloroaniline

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01636
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
	Note 1	RMSD .7366 (baseline offset?)

Sample description:

Compound	Type	Concentration
N-(3-Amino-4-chlorophenyl)acetamide	Solute	Saturated1
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	18	17	16
13	2.136	-14.9	-14.9	0	0	0
14	0	2.136	-14.9	0	0	0
15	0	0	2.136	0	0	0
18	0	0	0	7.05	0	2.724
17	0	0	0	0	7.298	9.593
16	0	0	0	0	0	6.797

Spectra

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

PPM	Amplitude	Peak Type
2.13587	1.0	standard
6.78158	0.100599	standard
6.78769	0.104112	standard
6.80551	0.111262	standard
6.81162	0.110737	standard
7.04667	0.207359	standard
7.05263	0.204582	standard
7.28613	0.17766	standard
7.31011	0.163362	standard
2.13587	1.0	standard
6.62321	0.0611671	standard
6.67766	0.0765441	standard
6.91546	0.209905	standard
7.02442	0.279032	standard
7.20639	0.256211	standard
7.44293	0.102476	standard
2.13587	1.0	standard
6.6853	0.0721372	standard
6.72378	0.0865843	standard
6.84459	0.127151	standard
6.88246	0.162564	standard
7.03134	0.237964	standard
7.06905	0.192586	standard
7.23095	0.224453	standard
7.38954	0.12158	standard
2.13587	1.0	standard
6.71516	0.0790064	standard
6.74455	0.091995	standard
6.83438	0.122362	standard
6.86379	0.145092	standard
7.03548	0.226913	standard
7.06462	0.193552	standard
7.24527	0.210603	standard
7.36447	0.133566	standard
2.13587	1.0	standard
6.72481	0.081366	standard
6.7512	0.093606	standard
6.83091	0.120824	standard
6.85723	0.139993	standard
7.03687	0.224637	standard
7.06306	0.194728	standard
7.25038	0.20693	standard
7.3565	0.137938	standard
2.13587	1.0	standard
6.73244	0.0834951	standard
6.75624	0.0951602	standard
6.828	0.119602	standard
6.85175	0.136017	standard
7.03809	0.222745	standard
7.06181	0.195642	standard
7.25456	0.20374	standard
7.35016	0.141241	standard
2.13587	1.0	standard
6.76573	0.0938523	standard
6.7778	0.101281	standard
6.81361	0.11365	standard
6.82568	0.119624	standard
7.0437	0.212465	standard
7.05572	0.199609	standard
7.27503	0.186265	standard
7.32294	0.155379	standard
2.13587	1.0	standard
6.77638	0.0980043	standard
6.78452	0.102931	standard
6.80823	0.111805	standard
6.81638	0.114359	standard
7.04569	0.209508	standard
7.05366	0.202366	standard
7.28237	0.181034	standard
7.31427	0.160268	standard
2.13587	1.0	standard
6.78158	0.100609	standard
6.78769	0.104119	standard
6.80551	0.111277	standard
6.81162	0.110752	standard
7.04667	0.206908	standard
7.05268	0.204087	standard
7.28613	0.17766	standard
7.31011	0.163362	standard
2.13587	1.0	standard
6.78477	0.101919	standard
6.78963	0.104763	standard
6.80385	0.110935	standard
6.80871	0.109583	standard
7.0473	0.20707	standard
7.05201	0.205744	standard
7.28841	0.17617	standard
7.30763	0.164728	standard
2.13587	1.0	standard
6.78679	0.10346	standard
6.79086	0.105626	standard
6.80271	0.10952	standard
6.80678	0.10749	standard
7.04763	0.204615	standard
7.05169	0.204727	standard
7.29	0.173628	standard
7.30595	0.166849	standard
2.13587	1.0	standard
6.78825	0.104779	standard
6.79168	0.106914	standard
6.80188	0.108327	standard
6.80544	0.106159	standard
7.0479	0.205449	standard
7.05132	0.20554	standard
7.29109	0.172282	standard
7.30476	0.168541	standard
2.13587	1.0	standard
6.78882	0.104328	standard
6.7921	0.106524	standard
6.80157	0.108543	standard
6.80485	0.106431	standard
7.04809	0.206311	standard
7.05123	0.206345	standard
7.29148	0.172125	standard
7.30427	0.168702	standard
2.13587	1.0	standard
6.78929	0.104479	standard
6.79241	0.106709	standard
6.80126	0.107868	standard
6.80438	0.105674	standard
7.04817	0.205853	standard
7.05115	0.205841	standard
7.29188	0.171404	standard
7.30387	0.169435	standard
2.13587	1.0	standard
6.79017	0.104635	standard
6.79292	0.106851	standard
6.80086	0.108895	standard
6.80349	0.106827	standard
7.04835	0.20632	standard
7.05097	0.206307	standard
7.29257	0.171319	standard
7.30318	0.169568	standard
2.13587	1.0	standard
6.79056	0.104964	standard
6.79312	0.10676	standard
6.80065	0.107768	standard
6.80321	0.105413	standard
7.04834	0.204094	standard
7.05089	0.204212	standard
7.29287	0.170522	standard
7.30288	0.169032	standard
2.13587	1.0	standard
6.79084	0.105054	standard
6.79334	0.10729	standard
6.80045	0.108415	standard
6.80281	0.106302	standard
7.04843	0.206308	standard
7.05079	0.206295	standard
7.29307	0.170395	standard
7.30268	0.170377	standard
2.13587	1.0	standard
6.79143	0.105664	standard
6.79364	0.107802	standard
6.80013	0.107795	standard
6.80234	0.105663	standard
7.04851	0.205119	standard
7.05071	0.205125	standard
7.29347	0.170404	standard
7.30219	0.170411	standard
2.13587	1.0	standard
6.7923	0.105949	standard
6.79415	0.108099	standard
6.79962	0.108099	standard
6.80147	0.10595	standard
7.04869	0.205613	standard
7.05053	0.205613	standard
7.29416	0.170369	standard
7.30159	0.170369	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Acetylamido-2-chloroaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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