3-Ethylbenzonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05568
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3
	Note 1	17?18
	Note 2	14,15 overlap with DMSO

Sample description:

Compound	Type	Concentration
3-Ethylbenzonitrile	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

	11	12	13	14	15	16	17	18	19
11	1.205	-14.0	-14.0	8.346	8.346	0	0	0	0
12	0	1.205	-14.0	8.346	8.346	0	0	0	0
13	0	0	1.205	8.346	8.346	0	0	0	0
14	0	0	0	2.691	-14.0	0	0	0	0
15	0	0	0	0	2.691	0	0	0	0
16	0	0	0	0	0	7.473	7.626	7.626	0
17	0	0	0	0	0	0	7.597	0	0
18	0	0	0	0	0	0	0	7.59	0
19	0	0	0	0	0	0	0	0	7.661

Spectra

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

PPM	Amplitude	Peak Type
1.19123	0.508486	standard
1.20516	1.00086	standard
1.21906	0.507877	standard
2.6701	0.173219	standard
2.68394	0.500048	standard
2.69788	0.504325	standard
2.71174	0.173252	standard
7.4602	0.139313	standard
7.47289	0.326744	standard
7.48548	0.208489	standard
7.58356	0.389713	standard
7.59094	0.411877	standard
7.59618	0.347012	standard
7.60355	0.318316	standard
7.66134	0.659089	standard
0.988864	0.183615	standard
1.19842	0.512329	standard
1.39386	0.339919	standard
2.39137	0.120151	standard
2.4184	0.117636	standard
2.59602	0.2738	standard
2.80662	0.21217	standard
3.00211	0.0540862	standard
3.0399	0.0501401	standard
7.2211	0.0178951	standard
7.28934	0.0216421	standard
7.5552	1.0	standard
7.65913	0.548013	standard
7.80472	0.0399641	standard
1.0618	0.29286	standard
1.19986	0.734586	standard
1.33622	0.437633	standard
2.49304	0.152839	standard
2.62692	0.371126	standard
2.76616	0.317994	standard
2.90313	0.0873043	standard
7.31057	0.0316432	standard
7.37137	0.0399561	standard
7.47559	0.206097	standard
7.56095	1.0	standard
7.66084	0.629124	standard
1.09806	0.389928	standard
1.20178	0.922805	standard
1.30525	0.521376	standard
2.54054	0.184202	standard
2.64284	0.461146	standard
2.74678	0.410603	standard
2.85165	0.121335	standard
7.35485	0.047551	standard
7.40914	0.0636872	standard
7.47486	0.208157	standard
7.52957	0.549585	standard
7.56479	1.00001	standard
7.6248	0.324925	standard
7.66137	0.727853	standard
1.11014	0.432218	standard
1.20244	1.0	standard
1.29464	0.557317	standard
2.55655	0.196898	standard
2.64801	0.499693	standard
2.74037	0.451046	standard
2.83357	0.136982	standard
7.36931	0.0566623	standard
7.42064	0.0755772	standard
7.47476	0.209197	standard
7.52607	0.52011	standard
7.56624	0.995708	standard
7.62271	0.325722	standard
7.66177	0.813522	standard
1.11984	0.440747	standard
1.20294	1.0	standard
1.28599	0.551124	standard
2.5695	0.194138	standard
2.65213	0.5013	standard
2.73528	0.456201	standard
2.81905	0.14084	standard
7.38086	0.0613221	standard
7.42954	0.084759	standard
7.47476	0.199591	standard
7.52323	0.470467	standard
7.56758	0.927066	standard
7.62095	0.309598	standard
7.66092	0.833363	standard
1.16294	0.479148	standard
1.20461	1.0	standard
1.24629	0.52749	standard
2.62916	0.184046	standard
2.67081	0.50434	standard
2.71249	0.485049	standard
2.75421	0.159282	standard
7.43039	0.0952914	standard
7.46773	0.206913	standard
7.50492	0.30028	standard
7.57457	0.585096	standard
7.58038	0.570014	standard
7.60953	0.309016	standard
7.61986	0.282788	standard
7.66134	0.675631	standard
1.17715	0.495914	standard
1.20495	1.00012	standard
1.23276	0.517253	standard
2.64949	0.176737	standard
2.6773	0.503226	standard
2.7051	0.494622	standard
2.73289	0.168288	standard
7.44574	0.114427	standard
7.47086	0.285469	standard
7.49599	0.25235	standard
7.57849	0.478583	standard
7.58552	0.476305	standard
7.60323	0.323865	standard
7.61095	0.311511	standard
7.66134	0.664348	standard
1.18419	0.503927	standard
1.20506	1.00038	standard
1.22592	0.510894	standard
2.65974	0.172482	standard
2.6806	0.498773	standard
2.70146	0.503552	standard
2.72229	0.172557	standard
7.45307	0.125944	standard
7.472	0.31227	standard
7.49093	0.229951	standard
7.58091	0.431412	standard
7.58817	0.436705	standard
7.59976	0.330594	standard
7.60712	0.317305	standard
7.66134	0.661697	standard
1.18845	0.507429	standard
1.20511	1.0	standard
1.22176	0.507771	standard
2.66593	0.173374	standard
2.68264	0.498543	standard
2.6993	0.504198	standard
2.71595	0.17298	standard
7.45743	0.133143	standard
7.47259	0.321839	standard
7.48776	0.216335	standard
7.58249	0.406052	standard
7.58976	0.417806	standard
7.5976	0.335814	standard
7.60498	0.317236	standard
7.66134	0.658881	standard
1.19123	0.508916	standard
1.20516	1.00086	standard
1.21906	0.507977	standard
2.6701	0.173252	standard
2.68394	0.500191	standard
2.69788	0.503869	standard
2.71174	0.173279	standard
7.4602	0.139109	standard
7.47289	0.326989	standard
7.48548	0.208541	standard
7.58356	0.389799	standard
7.59094	0.412116	standard
7.59618	0.346802	standard
7.60355	0.318354	standard
7.66134	0.659323	standard
1.19321	0.508603	standard
1.20516	1.00117	standard
1.2171	0.508955	standard
2.67302	0.173685	standard
2.68492	0.502795	standard
2.69685	0.503138	standard
2.70876	0.173075	standard
7.46219	0.143505	standard
7.47299	0.329124	standard
7.48389	0.203	standard
7.58439	0.380236	standard
7.59177	0.419373	standard
7.59515	0.367472	standard
7.60256	0.319042	standard
7.66134	0.659357	standard
1.19403	0.509866	standard
1.20516	1.00134	standard
1.21631	0.509049	standard
2.67421	0.173768	standard
2.6853	0.503824	standard
2.69642	0.502921	standard
2.70752	0.173746	standard
7.46298	0.145301	standard
7.47309	0.330507	standard
7.4832	0.200761	standard
7.58468	0.376343	standard
7.59214	0.430138	standard
7.59471	0.385338	standard
7.60222	0.320136	standard
7.66134	0.659166	standard
1.19472	0.509914	standard
1.20516	1.00152	standard
1.21562	0.509231	standard
2.6752	0.173782	standard
2.68565	0.502985	standard
2.69611	0.503846	standard
2.70653	0.173807	standard
7.46367	0.146709	standard
7.47319	0.33128	standard
7.4827	0.198842	standard
7.58498	0.372355	standard
7.59244	0.447044	standard
7.59429	0.410598	standard
7.60182	0.321117	standard
7.66134	0.659451	standard
1.19591	0.510381	standard
1.20516	1.00191	standard
1.21445	0.510397	standard
2.67699	0.173957	standard
2.68619	0.503689	standard
2.69551	0.504195	standard
2.70475	0.173906	standard
7.46476	0.149696	standard
7.47319	0.332658	standard
7.48171	0.195404	standard
7.58547	0.367979	standard
7.59321	0.544963	standard
7.60128	0.321347	standard
7.66134	0.659999	standard
1.19641	0.51048	standard
1.20516	1.00212	standard
1.21395	0.510499	standard
2.67768	0.173868	standard
2.68647	0.504095	standard
2.69521	0.504084	standard
2.70405	0.173785	standard
7.46526	0.151069	standard
7.47329	0.33316	standard
7.48132	0.19426	standard
7.58567	0.365303	standard
7.59331	0.605958	standard
7.60103	0.32255	standard
7.66134	0.659751	standard
1.19685	0.508281	standard
1.20521	1.0	standard
1.21351	0.508629	standard
2.67833	0.173575	standard
2.68669	0.50226	standard
2.69502	0.50212	standard
2.70336	0.173192	standard
7.46565	0.151677	standard
7.47329	0.331882	standard
7.48092	0.191698	standard
7.58587	0.362792	standard
7.59334	0.652768	standard
7.60083	0.321221	standard
7.66134	0.657427	standard
1.19876	0.508873	standard
1.20521	1.0	standard
1.21163	0.507828	standard
2.6812	0.173518	standard
2.68765	0.503095	standard
2.69402	0.501356	standard
2.70044	0.1736	standard
7.46754	0.157082	standard
7.47339	0.330762	standard
7.47923	0.185153	standard
7.58666	0.353395	standard
7.59264	0.391752	standard
7.59403	0.414957	standard
7.59994	0.325213	standard
7.66134	0.657142	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Ethylbenzonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help