N1-[4-(allyloxy)phenyl]acetamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.20690
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H13NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h3-7H,1,8H2,2H3,(H,12,13)
	Note 1	25,26 missing (saturated?)
	Note 2	coupling 20 approx

Sample description:

Compound	Type	Concentration
N1-[4-(allyloxy)phenyl]acetamide	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

	15	16	17	18	19	20	21	22	23	24	25	26
15	5.431	0.579	0	0	0	18.802	0	0	0	0	0	0
16	0	5.328	0	0	0	11.845	0	0	0	0	0	0
17	0	0	2.142	-14.0	-14.0	0	0	0	0	0	0	0
18	0	0	0	2.142	-14.0	0	0	0	0	0	0	0
19	0	0	0	0	2.142	0	0	0	0	0	0	0
20	0	0	0	0	0	6.085	0	0	0	0	6.192	6.192
21	0	0	0	0	0	0	7.326	1.5	9.149	0	0	0
22	0	0	0	0	0	0	0	7.326	0	9.149	0	0
23	0	0	0	0	0	0	0	0	7.025	1.5	0	0
24	0	0	0	0	0	0	0	0	0	7.025	0	0
25	0	0	0	0	0	0	0	0	0	0	4.59	14.58
26	0	0	0	0	0	0	0	0	0	0	0	4.591

Spectra

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

PPM	Amplitude	Peak Type
2.14212	1.0	standard
4.58568	0.341503	standard
4.59602	0.341215	standard
5.31787	0.152438	standard
5.33755	0.158871	standard
5.41497	0.146436	standard
5.44631	0.16097	standard
6.04998	0.024218	standard
6.06033	0.046186	standard
6.07017	0.044346	standard
6.08028	0.0606353	standard
6.09131	0.0573915	standard
6.1015	0.0404353	standard
6.11135	0.0420446	standard
6.12166	0.021022	standard
7.01778	0.269251	standard
7.03284	0.296141	standard
7.3187	0.294799	standard
7.33387	0.269528	standard
2.14212	1.0	standard
4.51989	0.268331	standard
4.65693	0.328901	standard
5.08146	0.0588711	standard
5.22257	0.109684	standard
5.44991	0.179793	standard
5.5681	0.188276	standard
5.70598	0.075221	standard
5.83324	0.084085	standard
5.91204	0.0455601	standard
5.9664	0.0482251	standard
6.0578	0.046272	standard
6.20821	0.0311092	standard
6.32873	0.0206381	standard
6.42127	0.0140581	standard
6.45588	0.0141181	standard
6.55685	0.0175441	standard
6.70246	0.0137241	standard
6.87078	0.117175	standard
7.10369	0.47694	standard
7.24797	0.476848	standard
7.48084	0.116597	standard
2.14212	1.0	standard
4.54095	0.307969	standard
4.63737	0.348352	standard
5.19929	0.101041	standard
5.2652	0.122105	standard
5.41563	0.163359	standard
5.54358	0.181515	standard
5.7954	0.0502545	standard
5.88856	0.0770511	standard
5.94324	0.029327	standard
5.98653	0.0494584	standard
6.04089	0.0305071	standard
6.08562	0.0387712	standard
6.13923	0.022763	standard
6.18416	0.03316	standard
6.23013	0.0169831	standard
6.28702	0.023327	standard
6.38457	0.0215802	standard
6.48326	0.0113541	standard
6.93063	0.158368	standard
7.08412	0.413697	standard
7.26753	0.41365	standard
7.42102	0.158263	standard
2.14212	1.0	standard
4.55275	0.320563	standard
4.62701	0.351638	standard
5.24219	0.114839	standard
5.30187	0.109277	standard
5.39522	0.161975	standard
5.5242	0.179236	standard
5.8535	0.0417321	standard
5.92672	0.0695809	standard
5.99953	0.0552028	standard
6.07243	0.0505945	standard
6.15545	0.0415271	standard
6.2307	0.028565	standard
6.3029	0.025076	standard
6.37802	0.0127331	standard
6.95781	0.184883	standard
7.0723	0.380906	standard
7.27931	0.380751	standard
7.39384	0.184707	standard
2.14212	1.0	standard
4.55681	0.324019	standard
4.62333	0.351421	standard
5.25408	0.117793	standard
5.31599	0.110483	standard
5.38795	0.163778	standard
5.51673	0.178817	standard
5.87511	0.039061	standard
5.94105	0.0671611	standard
6.00558	0.0552077	standard
6.07068	0.053088	standard
6.14553	0.0441745	standard
6.21221	0.0302681	standard
6.27635	0.0270604	standard
6.3436	0.0133821	standard
6.9664	0.194626	standard
7.06803	0.37021	standard
7.28362	0.37022	standard
7.38526	0.194474	standard
2.14212	1.0	standard
4.56012	0.325519	standard
4.62034	0.352952	standard
5.26308	0.121401	standard
5.32758	0.11385	standard
5.38212	0.165938	standard
5.51011	0.179877	standard
5.89315	0.037054	standard
5.95287	0.064761	standard
6.01098	0.054217	standard
6.06998	0.0546852	standard
6.13779	0.0462155	standard
6.19793	0.030606	standard
6.25571	0.0279713	standard
6.31636	0.013964	standard
6.97311	0.202885	standard
7.06443	0.361344	standard
7.28722	0.361397	standard
7.37855	0.202656	standard
2.14212	1.0	standard
4.57536	0.335179	standard
4.60606	0.34708	standard
5.29723	0.140002	standard
5.35624	0.168542	standard
5.38067	0.136896	standard
5.47449	0.172018	standard
5.98306	0.0290608	standard
6.01372	0.0539313	standard
6.04325	0.047919	standard
6.07333	0.0588569	standard
6.10672	0.0541557	standard
6.13717	0.0357197	standard
6.16648	0.0352087	standard
6.1972	0.0182647	standard
7.001	0.241337	standard
7.04655	0.323332	standard
7.30507	0.323054	standard
7.35055	0.24161	standard
2.14212	1.0	standard
4.58053	0.340795	standard
4.60106	0.341941	standard
5.30761	0.145593	standard
5.34702	0.161553	standard
5.39821	0.139512	standard
5.46081	0.166889	standard
6.01587	0.0260783	standard
6.03643	0.0506081	standard
6.05618	0.0462201	standard
6.07632	0.0591462	standard
6.09846	0.056731	standard
6.11884	0.0384439	standard
6.13842	0.0380687	standard
6.15903	0.0195628	standard
7.0096	0.254993	standard
7.03987	0.310303	standard
7.31171	0.310031	standard
7.34205	0.254404	standard
2.14212	1.0	standard
4.58311	0.341619	standard
4.59853	0.341354	standard
5.31276	0.148613	standard
5.34233	0.160583	standard
5.40669	0.14308	standard
5.45368	0.164185	standard
6.03283	0.0251563	standard
6.04824	0.0490032	standard
6.06304	0.0454994	standard
6.07818	0.0596856	standard
6.09472	0.0576267	standard
6.11	0.0392456	standard
6.12479	0.039514	standard
6.1402	0.0202689	standard
7.01374	0.261324	standard
7.03638	0.304219	standard
7.31516	0.303529	standard
7.33791	0.261295	standard
2.14212	1.0	standard
4.58469	0.3416	standard
4.59702	0.341376	standard
5.31579	0.149702	standard
5.33949	0.159279	standard
5.4117	0.145057	standard
5.44929	0.162441	standard
6.04304	0.0245892	standard
6.05547	0.0479791	standard
6.0673	0.0446248	standard
6.0794	0.0596665	standard
6.09269	0.0575585	standard
6.10488	0.0399444	standard
6.11666	0.0403908	standard
6.12909	0.0206839	standard
7.0161	0.266011	standard
7.03433	0.297782	standard
7.31733	0.298924	standard
7.33545	0.267042	standard
2.14212	1.0	standard
4.58568	0.341503	standard
4.59602	0.341215	standard
5.31787	0.152438	standard
5.33755	0.158871	standard
5.41497	0.146436	standard
5.44631	0.160971	standard
6.04998	0.0242181	standard
6.06033	0.046186	standard
6.07017	0.0443459	standard
6.08028	0.0606362	standard
6.09131	0.0573915	standard
6.1015	0.0404356	standard
6.11135	0.0420446	standard
6.12166	0.021022	standard
7.01778	0.269252	standard
7.03284	0.296141	standard
7.3187	0.294801	standard
7.33387	0.269528	standard
2.14212	1.0	standard
4.58647	0.341676	standard
4.59525	0.34129	standard
5.31926	0.154335	standard
5.33617	0.154867	standard
5.41732	0.14693	standard
5.44418	0.158637	standard
6.05494	0.023976	standard
6.0638	0.0458597	standard
6.0723	0.0438731	standard
6.08094	0.0605759	standard
6.09041	0.0572724	standard
6.09911	0.0411708	standard
6.10758	0.0423386	standard
6.1164	0.021241	standard
7.01886	0.273671	standard
7.03186	0.291977	standard
7.31979	0.291977	standard
7.33279	0.27367	standard
2.14212	1.0	standard
4.58677	0.34159	standard
4.59499	0.341585	standard
5.31985	0.152843	standard
5.33562	0.156031	standard
5.41824	0.147881	standard
5.44334	0.159539	standard
6.05692	0.0238781	standard
6.06519	0.0457244	standard
6.07314	0.0441065	standard
6.08123	0.0607558	standard
6.09003	0.0576101	standard
6.09817	0.0402655	standard
6.10605	0.0424088	standard
6.11432	0.021316	standard
7.01936	0.273716	standard
7.03147	0.29121	standard
7.32018	0.291213	standard
7.3323	0.274122	standard
2.14212	1.0	standard
4.58697	0.341235	standard
4.59474	0.3407	standard
5.32035	0.152621	standard
5.33517	0.156346	standard
5.41909	0.149708	standard
5.44258	0.159866	standard
6.0587	0.0237931	standard
6.06643	0.0456786	standard
6.07382	0.0436265	standard
6.08146	0.0601656	standard
6.0897	0.0578459	standard
6.09732	0.0407441	standard
6.10471	0.0425596	standard
6.11244	0.021777	standard
7.01975	0.275992	standard
7.03107	0.288646	standard
7.32058	0.288585	standard
7.3319	0.27605	standard
2.14212	1.0	standard
4.58741	0.340758	standard
4.5943	0.34143	standard
5.32119	0.153156	standard
5.33433	0.156837	standard
5.42043	0.151173	standard
5.4413	0.157266	standard
6.06168	0.0233042	standard
6.06851	0.0455386	standard
6.07506	0.0437103	standard
6.08183	0.0600259	standard
6.08918	0.0583923	standard
6.09598	0.0411183	standard
6.10253	0.0427556	standard
6.10946	0.0218539	standard
7.02034	0.279148	standard
7.03048	0.286889	standard
7.32117	0.286959	standard
7.33125	0.277802	standard
2.14212	1.0	standard
4.58761	0.340669	standard
4.59413	0.340864	standard
5.32154	0.155648	standard
5.33403	0.155656	standard
5.42097	0.146398	standard
5.44076	0.159589	standard
6.06287	0.0232421	standard
6.06941	0.0454576	standard
6.0756	0.0442575	standard
6.08202	0.0594464	standard
6.08894	0.058604	standard
6.09539	0.0408914	standard
6.10163	0.0428156	standard
6.10817	0.0219	standard
7.02064	0.279929	standard
7.03018	0.286696	standard
7.32147	0.286717	standard
7.33102	0.27796	standard
2.14212	1.0	standard
4.58776	0.34129	standard
4.59395	0.340455	standard
5.32184	0.154398	standard
5.33374	0.154404	standard
5.42152	0.150316	standard
5.44026	0.157077	standard
6.06396	0.0231951	standard
6.07015	0.0446999	standard
6.0761	0.043933	standard
6.08216	0.0590626	standard
6.08876	0.0585911	standard
6.09489	0.0406764	standard
6.10079	0.0433289	standard
6.10698	0.021954	standard
7.02094	0.280429	standard
7.02999	0.285529	standard
7.32166	0.285168	standard
7.33072	0.278019	standard
2.14212	1.0	standard
4.5885	0.339682	standard
4.59326	0.339683	standard
5.32322	0.157675	standard
5.33235	0.157677	standard
5.4237	0.155245	standard
5.43818	0.158687	standard
6.06881	0.023034	standard
6.07362	0.0440201	standard
6.07813	0.0435043	standard
6.08282	0.0588384	standard
6.08791	0.0594511	standard
6.09261	0.0417644	standard
6.09717	0.0441096	standard
6.10193	0.0221242	standard
7.02202	0.28383	standard
7.0289	0.285258	standard
7.32265	0.283085	standard
7.32964	0.280864	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N1-[4-(allyloxy)phenyl]acetamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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