4-[3-(Dimethylamino)propoxy]benzonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04257
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3
	Note 1	approx. coupling 28,29

Sample description:

Compound	Type	Concentration
4-[3-(Dimethylamino)propoxy]benzonitrile	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

	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31
16	2.927	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
17	0	2.927	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	2.927	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	2.927	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0
20	0	0	0	0	2.927	-14.0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	2.927	0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	2.254	-14.0	0	0	0	0	8.202	8.202	6.01	6.01
23	0	0	0	0	0	0	0	2.254	0	0	0	0	8.202	8.202	6.01	6.01
24	0	0	0	0	0	0	0	0	7.106	1.5	8.558	0	0	0	0	0
25	0	0	0	0	0	0	0	0	0	7.106	0	8.558	0	0	0	0
26	0	0	0	0	0	0	0	0	0	0	7.739	1.5	0	0	0	0
27	0	0	0	0	0	0	0	0	0	0	0	7.739	0	0	0	0
28	0	0	0	0	0	0	0	0	0	0	0	0	3.365	-14.0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	3.365	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.229	-14.0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.229

Spectra

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

PPM	Amplitude	Peak Type
2.23022	0.0233367	standard
2.24037	0.0518554	standard
2.24382	0.0535453	standard
2.25392	0.0940647	standard
2.26401	0.053577	standard
2.26743	0.051954	standard
2.27758	0.0233408	standard
2.92678	1.0	standard
3.35121	0.0858092	standard
3.36489	0.168422	standard
3.37857	0.0858082	standard
4.21944	0.0883547	standard
4.22944	0.171056	standard
4.23942	0.0883854	standard
7.09842	0.140675	standard
7.11259	0.142703	standard
7.73183	0.143413	standard
7.74589	0.140542	standard
1.86058	0.0101151	standard
1.90254	0.0115271	standard
2.0537	0.0375271	standard
2.08742	0.0370911	standard
2.24453	0.0703391	standard
2.41473	0.0667401	standard
2.55955	0.0308051	standard
2.59297	0.0319931	standard
2.92679	1.0	standard
3.17698	0.102536	standard
3.37	0.121341	standard
3.56718	0.0433761	standard
3.59981	0.0400781	standard
4.08887	0.097002	standard
4.23388	0.16266	standard
4.38254	0.073083	standard
6.98127	0.0977374	standard
7.19504	0.186222	standard
7.64928	0.186159	standard
7.86307	0.09771	standard
2.01581	0.0136271	standard
2.14366	0.0415371	standard
2.24612	0.0769452	standard
2.37387	0.0587271	standard
2.47325	0.0262081	standard
2.48049	0.0261461	standard
2.92678	1.0	standard
3.23738	0.0947774	standard
3.37049	0.135653	standard
3.50558	0.0539701	standard
4.133	0.095272	standard
4.23174	0.16764	standard
4.33113	0.0785182	standard
7.0268	0.111918	standard
7.16873	0.171628	standard
7.67568	0.17162	standard
7.81763	0.111906	standard
2.07284	0.0156833	standard
2.15065	0.040681	standard
2.17232	0.0447842	standard
2.24852	0.0826752	standard
2.32586	0.0530051	standard
2.34778	0.0568611	standard
2.42406	0.0257001	standard
2.92678	1.0	standard
3.2675	0.0937621	standard
3.36903	0.147205	standard
3.47122	0.062925	standard
4.15625	0.0941315	standard
4.23077	0.168984	standard
4.30547	0.081456	standard
7.04805	0.119242	standard
7.15432	0.164357	standard
7.69008	0.164323	standard
7.79635	0.119255	standard
2.09268	0.0165831	standard
2.16136	0.041773	standard
2.18189	0.045959	standard
2.24951	0.0847322	standard
2.3177	0.053453	standard
2.33836	0.0564886	standard
2.40596	0.025656	standard
2.92678	1.0	standard
3.27777	0.0932866	standard
3.36829	0.15116	standard
3.45915	0.0659462	standard
4.16418	0.0935456	standard
4.23049	0.169349	standard
4.29693	0.0823072	standard
7.05487	0.121667	standard
7.14933	0.16189	standard
7.69504	0.161854	standard
7.78954	0.121661	standard
2.10889	0.017295	standard
2.1704	0.04285	standard
2.18951	0.0469501	standard
2.25027	0.0861817	standard
2.31138	0.0537935	standard
2.33054	0.0561232	standard
2.39142	0.0255751	standard
2.92678	1.0	standard
3.28611	0.0930133	standard
3.36769	0.15423	standard
3.44947	0.0683453	standard
4.17054	0.0930627	standard
4.23029	0.169727	standard
4.29013	0.0829756	standard
7.06028	0.123601	standard
7.1453	0.159909	standard
7.69911	0.159872	standard
7.78409	0.12363	standard
2.18211	0.0209113	standard
2.21255	0.0481021	standard
2.22276	0.052157	standard
2.25305	0.0921516	standard
2.28342	0.0533612	standard
2.29358	0.054404	standard
2.32392	0.02467	standard
2.92678	1.0	standard
3.3246	0.0905462	standard
3.36555	0.1651	standard
3.40651	0.0784157	standard
4.19966	0.0889019	standard
4.22962	0.170869	standard
4.25962	0.087627	standard
7.08366	0.132384	standard
7.12616	0.15104	standard
7.71825	0.15104	standard
7.76075	0.132383	standard
2.2063	0.0220821	standard
2.22658	0.0504567	standard
2.23336	0.0531074	standard
2.25359	0.0933884	standard
2.27381	0.0535918	standard
2.28065	0.0526567	standard
2.30091	0.024163	standard
2.92678	1.0	standard
3.33784	0.0885531	standard
3.36514	0.167294	standard
3.39249	0.0822875	standard
4.20949	0.0883704	standard
4.2295	0.170935	standard
4.2495	0.0883712	standard
7.09114	0.135466	standard
7.11947	0.147917	standard
7.72494	0.147917	standard
7.75327	0.135466	standard
2.21829	0.0228491	standard
2.23347	0.051645	standard
2.23864	0.0533821	standard
2.25377	0.0936713	standard
2.26897	0.0535074	standard
2.27408	0.0518442	standard
2.28922	0.0236291	standard
2.92678	1.0	standard
3.34452	0.0866015	standard
3.36499	0.168079	standard
3.38551	0.0848327	standard
4.21449	0.0884148	standard
4.22945	0.171154	standard
4.24445	0.0882884	standard
7.09485	0.137019	standard
7.11603	0.146636	standard
7.72838	0.146524	standard
7.74953	0.137176	standard
2.22547	0.0229179	standard
2.23762	0.0518273	standard
2.24175	0.0535662	standard
2.25385	0.0938571	standard
2.26599	0.0535484	standard
2.27011	0.0517701	standard
2.28229	0.0236104	standard
2.92678	1.0	standard
3.34853	0.0865154	standard
3.36494	0.168194	standard
3.38135	0.0852895	standard
4.21746	0.0883772	standard
4.22945	0.171097	standard
4.24143	0.0883783	standard
7.09705	0.140429	standard
7.11396	0.143052	standard
7.73045	0.143053	standard
7.74736	0.140559	standard
2.23022	0.0233337	standard
2.24037	0.0518494	standard
2.24382	0.0535393	standard
2.25392	0.0940537	standard
2.26401	0.053571	standard
2.26743	0.051948	standard
2.27758	0.0233377	standard
2.92678	1.0	standard
3.35121	0.0858012	standard
3.36489	0.168525	standard
3.37857	0.0857992	standard
4.21944	0.0883446	standard
4.22944	0.171035	standard
4.23942	0.0883744	standard
7.09842	0.140676	standard
7.11259	0.142704	standard
7.73183	0.143413	standard
7.74589	0.140543	standard
2.23364	0.0233927	standard
2.24234	0.0519311	standard
2.24527	0.0536062	standard
2.25395	0.0938627	standard
2.26258	0.0535227	standard
2.26555	0.0519131	standard
2.27421	0.0233268	standard
2.92678	1.0	standard
3.35314	0.086022	standard
3.36486	0.168432	standard
3.37659	0.0857232	standard
4.22083	0.0883478	standard
4.2294	0.171217	standard
4.23801	0.0883991	standard
7.0995	0.141615	standard
7.1116	0.141921	standard
7.73281	0.141714	standard
7.74491	0.141613	standard
2.23503	0.0233937	standard
2.24315	0.0521878	standard
2.24584	0.0538384	standard
2.25395	0.0940835	standard
2.26206	0.0536341	standard
2.26476	0.0521506	standard
2.27288	0.0233917	standard
2.92678	1.0	standard
3.35393	0.0860215	standard
3.36484	0.168737	standard
3.37584	0.0859769	standard
4.22143	0.0883616	standard
4.2294	0.171241	standard
4.23742	0.0884232	standard
7.0999	0.14153	standard
7.11121	0.141598	standard
7.73321	0.142432	standard
7.74451	0.141519	standard
2.23622	0.023381	standard
2.24384	0.0521383	standard
2.24637	0.0538155	standard
2.25395	0.0939041	standard
2.26156	0.0536909	standard
2.26412	0.051955	standard
2.27169	0.0234009	standard
2.92678	1.0	standard
3.35463	0.0859961	standard
3.36484	0.168769	standard
3.37515	0.0859486	standard
4.22192	0.0883239	standard
4.2294	0.171203	standard
4.23692	0.0883992	standard
7.10029	0.142275	standard
7.11092	0.141633	standard
7.73349	0.141643	standard
7.74412	0.141381	standard
2.2382	0.0233751	standard
2.24494	0.0518494	standard
2.24725	0.053547	standard
2.25395	0.0939323	standard
2.26071	0.0537238	standard
2.26299	0.0519625	standard
2.26971	0.0233929	standard
2.92678	1.0	standard
3.35572	0.085917	standard
3.36484	0.168771	standard
3.37396	0.0859163	standard
4.22276	0.0884515	standard
4.2294	0.171172	standard
4.23608	0.088218	standard
7.10088	0.141504	standard
7.11033	0.141992	standard
7.73409	0.141727	standard
7.74353	0.141502	standard
2.23899	0.0233501	standard
2.2454	0.0517748	standard
2.2476	0.0535716	standard
2.25396	0.0940194	standard
2.26036	0.0536028	standard
2.26252	0.0519483	standard
2.26891	0.0233699	standard
2.92678	1.0	standard
3.35621	0.0859061	standard
3.36484	0.168741	standard
3.37346	0.0859061	standard
4.22306	0.0883731	standard
4.2294	0.171132	standard
4.23573	0.0883732	standard
7.10107	0.141136	standard
7.11003	0.141891	standard
7.73438	0.141928	standard
7.74323	0.141928	standard
2.23978	0.0233651	standard
2.24585	0.0519177	standard
2.24792	0.0535491	standard
2.25398	0.09395	standard
2.26006	0.0536371	standard
2.26211	0.0519732	standard
2.26817	0.0234218	standard
2.92678	1.0	standard
3.35666	0.0861012	standard
3.36484	0.168694	standard
3.37307	0.0858636	standard
4.22341	0.0882088	standard
4.2294	0.17114	standard
4.23544	0.0883451	standard
7.10138	0.142324	standard
7.10983	0.141205	standard
7.73458	0.14231	standard
7.74303	0.14231	standard
2.24305	0.023312	standard
2.24774	0.0518667	standard
2.24932	0.0535437	standard
2.254	0.094182	standard
2.25866	0.0535456	standard
2.26024	0.0518602	standard
2.2649	0.0234238	standard
2.92678	1.0	standard
3.35854	0.0860982	standard
3.36484	0.168407	standard
3.37113	0.0860982	standard
4.22479	0.0880666	standard
4.2294	0.171135	standard
4.23405	0.08833	standard
7.10236	0.142622	standard
7.10884	0.142622	standard
7.73557	0.14264	standard
7.74205	0.141159	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:

4-[3-(Dimethylamino)propoxy]benzonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help