1-(2-Amino-4-hydroxy-3-propylphenyl)ethan-1-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01507
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H15NO2/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3
	Note 1	25?26

Sample description:

Compound	Type	Concentration
1-(2-Amino-4-hydroxy-3-propylphenyl)ethan-1-one	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	0.941	-14.0	-14.0	0	0	0	7.797	7.797	0	0	0	0
16	0	0.941	-14.0	0	0	0	7.797	7.797	0	0	0	0
17	0	0	0.941	0	0	0	7.797	7.797	0	0	0	0
18	0	0	0	2.538	-14.0	-14.0	0	0	0	0	0	0
19	0	0	0	0	2.538	-14.0	0	0	0	0	0	0
20	0	0	0	0	0	2.538	0	0	0	0	0	0
21	0	0	0	0	0	0	1.487	-14.0	8.216	8.216	0	0
22	0	0	0	0	0	0	0	1.487	8.216	8.216	0	0
23	0	0	0	0	0	0	0	0	2.516	-14.0	0	0
24	0	0	0	0	0	0	0	0	0	2.516	0	0
25	0	0	0	0	0	0	0	0	0	0	7.716	9.264
26	0	0	0	0	0	0	0	0	0	0	0	6.363

Spectra

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

PPM	Amplitude	Peak Type
0.928089	0.247265	standard
0.94111	0.499325	standard
0.954056	0.260134	standard
1.45354	0.0250501	standard
1.4668	0.104244	standard
1.48008	0.196442	standard
1.49335	0.197283	standard
1.50662	0.0998609	standard
1.51985	0.0220491	standard
2.50203	0.172707	standard
2.51571	0.339758	standard
2.52943	0.203473	standard
2.53837	1.0	standard
6.35546	0.167275	standard
6.37093	0.16725	standard
7.70876	0.167292	standard
7.72423	0.167159	standard
0.749097	0.0658831	standard
0.783912	0.0655771	standard
0.938529	0.330245	standard
1.0896	0.269351	standard
1.20347	0.0870381	standard
1.24974	0.088005	standard
1.40065	0.111314	standard
1.57274	0.0815201	standard
1.60557	0.0828531	standard
1.69474	0.0345651	standard
1.7723	0.0605511	standard
1.9681	0.0190481	standard
2.34352	0.151396	standard
2.53736	1.0	standard
2.70089	0.0767281	standard
6.23765	0.120793	standard
6.46921	0.168679	standard
7.61049	0.168651	standard
7.84201	0.120757	standard
0.807683	0.083958	standard
0.828545	0.0738491	standard
0.938387	0.307857	standard
1.04781	0.226701	standard
1.19058	0.0386231	standard
1.29829	0.0792583	standard
1.4247	0.113524	standard
1.5528	0.0905271	standard
1.68313	0.0558213	standard
1.81247	0.0151501	standard
2.39261	0.154994	standard
2.5379	1.0	standard
2.64941	0.0956691	standard
6.28169	0.125965	standard
6.43607	0.157364	standard
7.64371	0.157353	standard
7.79799	0.12596	standard
0.840464	0.107591	standard
0.938622	0.329399	standard
1.02573	0.230852	standard
1.25316	0.0289843	standard
1.34119	0.080791	standard
1.43953	0.126501	standard
1.53803	0.108327	standard
1.63602	0.0608456	standard
1.7356	0.0160511	standard
2.42046	0.165685	standard
2.53763	1.00001	standard
2.61848	0.120169	standard
6.30291	0.136373	standard
6.41872	0.159986	standard
7.66106	0.160745	standard
7.77678	0.135707	standard
0.851705	0.119418	standard
0.938638	0.347952	standard
1.01787	0.237275	standard
1.27697	0.0278101	standard
1.35666	0.08296	standard
1.44469	0.134036	standard
1.53272	0.117094	standard
1.62005	0.0642026	standard
1.70872	0.0167333	standard
2.43018	0.17188	standard
2.53787	1.0	standard
2.60754	0.132444	standard
6.30985	0.141607	standard
6.41277	0.164297	standard
7.66701	0.164231	standard
7.76984	0.141619	standard
0.860727	0.129994	standard
0.938655	0.363081	standard
1.01132	0.241687	standard
1.2967	0.0271941	standard
1.36935	0.084338	standard
1.44878	0.140548	standard
1.52829	0.125105	standard
1.60716	0.0676058	standard
1.68685	0.017282	standard
2.43814	0.175564	standard
2.53805	1.0	standard
2.59853	0.143054	standard
6.3154	0.145662	standard
6.40801	0.165379	standard
7.67177	0.166496	standard
7.76438	0.144674	standard
0.901219	0.192171	standard
0.939959	0.452854	standard
0.978564	0.259075	standard
1.38886	0.0255638	standard
1.42808	0.0961531	standard
1.46769	0.174634	standard
1.50755	0.166826	standard
1.54734	0.0855797	standard
1.58691	0.0202158	standard
2.47557	0.181306	standard
2.51664	0.367647	standard
2.53836	1.0	standard
2.55656	0.21642	standard
6.33969	0.160378	standard
6.386	0.167721	standard
7.69368	0.167544	standard
7.73999	0.159032	standard
0.914733	0.209265	standard
0.940653	0.460608	standard
0.966537	0.252488	standard
1.42098	0.0240514	standard
1.44739	0.098932	standard
1.4739	0.180798	standard
1.50038	0.174392	standard
1.5269	0.0886753	standard
1.55334	0.0204531	standard
2.48868	0.170591	standard
2.51603	0.335522	standard
2.53845	1.00004	standard
6.34762	0.157017	standard
6.37856	0.159966	standard
7.70122	0.159964	standard
7.73206	0.157086	standard
0.921441	0.211965	standard
0.940913	0.449211	standard
0.960333	0.241768	standard
1.43718	0.0230645	standard
1.45706	0.0967548	standard
1.47698	0.178408	standard
1.49686	0.172822	standard
1.51675	0.0873212	standard
1.53655	0.0201255	standard
2.49533	0.160053	standard
2.51585	0.315126	standard
2.53824	1.0001	standard
6.35159	0.152605	standard
6.37479	0.152147	standard
7.70499	0.152626	standard
7.72809	0.152631	standard
0.92545	0.237795	standard
0.941033	0.48991	standard
0.956591	0.260848	standard
1.44699	0.0246295	standard
1.46292	0.105125	standard
1.47883	0.195354	standard
1.49474	0.19008	standard
1.51067	0.0976101	standard
1.52654	0.021785	standard
2.49934	0.171218	standard
2.51576	0.337855	standard
2.53262	0.265251	standard
2.53836	1.00002	standard
6.35397	0.165479	standard
6.37251	0.165137	standard
7.70727	0.165487	standard
7.72581	0.165068	standard
0.928089	0.24707	standard
0.94111	0.499265	standard
0.954056	0.259737	standard
1.45354	0.0250239	standard
1.4668	0.103965	standard
1.48008	0.196105	standard
1.49335	0.19721	standard
1.50662	0.0997718	standard
1.51985	0.0220291	standard
2.50202	0.172651	standard
2.51571	0.340775	standard
2.52943	0.203652	standard
2.53837	1.0	standard
6.35546	0.167024	standard
6.37093	0.16728	standard
7.70876	0.167102	standard
7.72423	0.167281	standard
0.929995	0.249257	standard
0.941139	0.500602	standard
0.952273	0.260858	standard
1.45825	0.0249104	standard
1.46959	0.104535	standard
1.48099	0.19756	standard
1.49237	0.198486	standard
1.50373	0.101519	standard
1.51504	0.0229179	standard
2.50396	0.172088	standard
2.51571	0.339723	standard
2.52742	0.18751	standard
2.53837	1.0	standard
6.35665	0.167809	standard
6.36984	0.16707	standard
7.70985	0.167828	standard
7.72313	0.167356	standard
0.930765	0.251375	standard
0.941172	0.503252	standard
0.951535	0.260634	standard
1.46013	0.0248164	standard
1.47073	0.104042	standard
1.48134	0.198223	standard
1.49198	0.199003	standard
1.50259	0.103178	standard
1.51316	0.0229971	standard
2.5047	0.172821	standard
2.51571	0.339638	standard
2.52662	0.184009	standard
2.53837	1.0	standard
6.35704	0.167977	standard
6.36944	0.167879	standard
7.71034	0.168009	standard
7.72264	0.167896	standard
0.931435	0.252785	standard
0.941172	0.503553	standard
0.950884	0.259038	standard
1.46177	0.0242445	standard
1.4717	0.104079	standard
1.48167	0.198836	standard
1.49162	0.200651	standard
1.50157	0.103172	standard
1.51152	0.0231153	standard
2.50539	0.172822	standard
2.5157	0.339588	standard
2.52592	0.181428	standard
2.53837	1.0	standard
6.35744	0.168055	standard
6.36904	0.168087	standard
7.71074	0.168099	standard
7.72224	0.168119	standard
0.932525	0.25535	standard
0.941172	0.503168	standard
0.949818	0.256937	standard
1.46454	0.0241879	standard
1.47336	0.10315	standard
1.48221	0.199231	standard
1.49104	0.200761	standard
1.49989	0.104852	standard
1.50875	0.0231894	standard
2.50653	0.17306	standard
2.51566	0.339898	standard
2.52478	0.178256	standard
2.53837	1.0	standard
6.35814	0.168202	standard
6.36835	0.168258	standard
7.71133	0.16822	standard
7.72165	0.168224	standard
0.932968	0.254442	standard
0.941191	0.502748	standard
0.949399	0.257953	standard
1.46569	0.0239659	standard
1.47405	0.103015	standard
1.48243	0.199726	standard
1.49082	0.200186	standard
1.4992	0.104225	standard
1.50756	0.0231812	standard
2.50698	0.172242	standard
2.51566	0.339136	standard
2.52428	0.177091	standard
2.53837	1.0	standard
6.35833	0.167787	standard
6.36815	0.167123	standard
7.71163	0.168269	standard
7.72135	0.166716	standard
0.933417	0.254998	standard
0.941221	0.506372	standard
0.949002	0.258418	standard
1.46672	0.0241301	standard
1.47466	0.103351	standard
1.48263	0.199987	standard
1.49061	0.200062	standard
1.49857	0.104658	standard
1.50647	0.0237026	standard
2.50743	0.172839	standard
2.51566	0.339314	standard
2.52384	0.175921	standard
2.53837	1.0	standard
6.35863	0.168331	standard
6.36785	0.168333	standard
7.71183	0.168293	standard
7.72115	0.168291	standard
0.935224	0.256302	standard
0.941221	0.50461	standard
0.947218	0.256436	standard
1.47128	0.0235878	standard
1.47743	0.103872	standard
1.48353	0.202689	standard
1.48966	0.201715	standard
1.49581	0.102805	standard
1.50191	0.0236184	standard
2.50931	0.172387	standard
2.51566	0.338412	standard
2.52195	0.173243	standard
2.53837	1.0	standard
6.35972	0.168417	standard
6.36686	0.167001	standard
7.71292	0.168417	standard
7.72006	0.167	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-(2-Amino-4-hydroxy-3-propylphenyl)ethan-1-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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