{2-[3-(Dimethylamino)propoxy]phenyl}methanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02945
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H19NO2/c1-13(2)8-5-9-15-12-7-4-3-6-11(12)10-14/h3-4,6-7,14H,5,8-10H2,1-2H3
	Note 1	32,33 missing (saturated?)

Sample description:

Compound	Type	Concentration
{2-[3-(Dimethylamino)propoxy]phenyl}methanol	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	32	33
16	2.938	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
17	0	2.938	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	2.938	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	2.938	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0
20	0	0	0	0	2.938	-14.0	0	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	2.938	0	0	0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	7.388	8.968	0	0	8.389	1.542	0	0	0	0	0	0
23	0	0	0	0	0	0	0	7.053	0	0	1.402	8.372	0	0	0	0	0	0
24	0	0	0	0	0	0	0	0	1.965	13.63	0	0	6.39	6.39	6.11	6.11	0	0
25	0	0	0	0	0	0	0	0	0	1.963	0	0	6.39	6.39	6.11	6.11	0	0
26	0	0	0	0	0	0	0	0	0	0	7.068	0	0	0	0	0	0	0
27	0	0	0	0	0	0	0	0	0	0	0	7.363	0	0	0	0	0	0
28	0	0	0	0	0	0	0	0	0	0	0	0	2.499	12.22	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	2.503	0	0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.868	11.68	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.878	0	0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.323	11.2
33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.33

Spectra

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

PPM	Amplitude	Peak Type
1.94284	0.0235187	standard
1.95323	0.0848274	standard
1.96363	0.125486	standard
1.97402	0.0857404	standard
1.98443	0.024654	standard
2.49042	0.0874788	standard
2.50103	0.167485	standard
2.51163	0.0858102	standard
2.93759	1.0	standard
3.84224	0.00367189	standard
3.85249	0.00826502	standard
3.862	0.0581623	standard
3.86392	0.0591767	standard
3.87213	0.10886	standard
3.87405	0.108778	standard
3.88236	0.0599172	standard
3.88411	0.0590451	standard
3.8937	0.00826239	standard
3.9039	0.00369989	standard
4.30713	0.00715627	standard
4.32655	0.267719	standard
4.34587	0.00706	standard
7.03959	0.0289571	standard
7.05382	0.0657772	standard
7.05968	0.0674781	standard
7.06843	0.0471389	standard
7.07362	0.0710329	standard
7.35527	0.0550606	standard
7.35723	0.0620372	standard
7.37128	0.0689786	standard
7.38795	0.0577088	standard
7.40217	0.027341	standard
7.4043	0.025212	standard
1.60974	0.00898912	standard
1.65804	0.0111371	standard
1.80256	0.0447841	standard
1.94985	0.0921321	standard
2.09595	0.0895631	standard
2.23878	0.0438951	standard
2.37317	0.117952	standard
2.50489	0.12452	standard
2.65318	0.0443521	standard
2.6994	0.0392441	standard
2.93759	1.0	standard
3.38478	0.00512212	standard
3.7355	0.0898823	standard
3.87512	0.159085	standard
4.02602	0.0735802	standard
4.32654	0.333999	standard
6.76822	0.00998512	standard
6.84747	0.0149841	standard
6.99888	0.052681	standard
7.05566	0.0569041	standard
7.15505	0.173828	standard
7.28081	0.183549	standard
7.37425	0.0511151	standard
7.44011	0.0572571	standard
7.59286	0.0144001	standard
7.67558	0.00960613	standard
1.75643	0.0126531	standard
1.85512	0.0527581	standard
1.95623	0.099192	standard
2.05647	0.0853241	standard
2.14723	0.0300331	standard
2.15908	0.03037	standard
2.40643	0.105592	standard
2.50484	0.128484	standard
2.60686	0.0475631	standard
2.93759	1.0	standard
3.77683	0.0942041	standard
3.87504	0.166663	standard
3.97568	0.078733	standard
4.3265	0.333363	standard
6.87336	0.0134101	standard
6.90411	0.0156563	standard
7.00577	0.0522891	standard
7.03072	0.063144	standard
7.13047	0.129176	standard
7.30367	0.141092	standard
7.40941	0.07077	standard
7.53652	0.0152311	standard
7.56994	0.0125411	standard
1.80603	0.0143661	standard
1.88158	0.0598451	standard
1.95852	0.10628	standard
2.03487	0.0861841	standard
2.10964	0.0280351	standard
2.42783	0.101714	standard
2.50475	0.138315	standard
2.58355	0.0549661	standard
2.93759	1.0	standard
3.79942	0.093779	standard
3.87439	0.168472	standard
3.95005	0.0814734	standard
4.3265	0.332984	standard
6.92315	0.0162432	standard
6.94199	0.0185191	standard
7.02042	0.061465	standard
7.04307	0.0707604	standard
7.07728	0.0364481	standard
7.11747	0.113908	standard
7.31547	0.129268	standard
7.39929	0.079834	standard
7.49883	0.0178561	standard
7.52015	0.0152351	standard
1.82259	0.0152401	standard
1.8906	0.062824	standard
1.95928	0.1093	standard
2.02747	0.087048	standard
2.09466	0.0277101	standard
2.43528	0.100608	standard
2.50445	0.143102	standard
2.57489	0.0585021	standard
2.93759	1.0	standard
3.80721	0.0931916	standard
3.87415	0.168891	standard
3.94148	0.0822544	standard
4.3265	0.332626	standard
6.93932	0.0171601	standard
6.95479	0.0197651	standard
7.02571	0.0655205	standard
7.04568	0.073582	standard
7.11285	0.109772	standard
7.3194	0.127819	standard
7.36334	0.0290591	standard
7.39723	0.083736	standard
7.48618	0.018854	standard
7.50398	0.0161851	standard
1.83628	0.0160272	standard
1.89791	0.065428	standard
1.95991	0.111858	standard
2.02151	0.087725	standard
2.08241	0.027556	standard
2.44132	0.0997204	standard
2.50408	0.147341	standard
2.56758	0.0615575	standard
2.93759	1.0	standard
3.81358	0.0926777	standard
3.87397	0.169279	standard
3.93465	0.0828909	standard
4.3265	0.333107	standard
6.95181	0.0179561	standard
6.96504	0.020443	standard
7.02987	0.0691596	standard
7.04725	0.0755062	standard
7.10909	0.106688	standard
7.32277	0.128537	standard
7.35917	0.0281601	standard
7.39623	0.08825	standard
7.47601	0.0198544	standard
7.49139	0.0170591	standard
1.90033	0.0205124	standard
1.93149	0.0786781	standard
1.96267	0.122533	standard
1.99381	0.0880793	standard
2.02484	0.0260352	standard
2.47002	0.0951294	standard
2.50186	0.164362	standard
2.53369	0.0761574	standard
2.93759	1.0	standard
3.84287	0.0868821	standard
3.87332	0.168403	standard
3.90377	0.0870021	standard
4.32655	0.330948	standard
7.01053	0.0259755	standard
7.04896	0.112918	standard
7.09075	0.109631	standard
7.3451	0.116357	standard
7.3889	0.108454	standard
7.43102	0.024615	standard
7.43727	0.021676	standard
1.92171	0.0219236	standard
1.94247	0.0815677	standard
1.96326	0.124364	standard
1.98405	0.0878597	standard
2.00482	0.0251998	standard
2.48006	0.0924212	standard
2.50134	0.167123	standard
2.52258	0.0802053	standard
2.93759	1.0	standard
3.81356	0.00198612	standard
3.85286	0.0831744	standard
3.87318	0.161746	standard
3.89348	0.0849697	standard
3.93258	0.00201712	standard
4.3265	0.324665	standard
7.02523	0.0276452	standard
7.05264	0.128051	standard
7.08088	0.121767	standard
7.35124	0.0685674	standard
7.35871	0.0580619	standard
7.37774	0.0582883	standard
7.38753	0.0703141	standard
7.41643	0.0261318	standard
7.42046	0.0234219	standard
1.93225	0.0224871	standard
1.94785	0.0829481	standard
1.96347	0.124779	standard
1.97909	0.0868232	standard
1.99463	0.024845	standard
2.4852	0.0904501	standard
2.50113	0.167492	standard
2.51707	0.0826321	standard
2.93759	1.0	standard
3.82789	0.002449	standard
3.84369	0.00616212	standard
3.85797	0.0767556	standard
3.87313	0.148574	standard
3.88834	0.0793539	standard
3.90257	0.00617103	standard
3.91825	0.002479	standard
4.3265	0.314607	standard
7.03246	0.0282936	standard
7.05492	0.113696	standard
7.07617	0.107584	standard
7.35172	0.0553734	standard
7.35458	0.0636525	standard
7.36649	0.0489975	standard
7.37148	0.0661741	standard
7.37458	0.0616724	standard
7.38775	0.0602109	standard
7.40932	0.0269253	standard
7.41224	0.0245195	standard
1.93858	0.0228443	standard
1.95108	0.08463	standard
1.96357	0.125263	standard
1.97605	0.086541	standard
1.98849	0.0246733	standard
2.4883	0.0888314	standard
2.50106	0.168073	standard
2.5138	0.0846262	standard
2.93759	1.0	standard
3.83653	0.00302706	standard
3.84895	0.00715589	standard
3.86122	0.0669841	standard
3.87309	0.128475	standard
3.8851	0.0681169	standard
3.89729	0.00712867	standard
3.90961	0.00305301	standard
4.30365	0.00519804	standard
4.32655	0.293686	standard
4.34937	0.00565729	standard
7.03678	0.0286829	standard
7.05423	0.0748451	standard
7.0578	0.0760959	standard
7.07191	0.0607359	standard
7.0747	0.0799943	standard
7.35378	0.0544965	standard
7.35615	0.0626712	standard
7.37041	0.0849952	standard
7.3726	0.0837166	standard
7.38789	0.058075	standard
7.40499	0.027188	standard
7.40747	0.0249063	standard
1.94284	0.0235126	standard
1.95323	0.0848064	standard
1.96363	0.125454	standard
1.97402	0.0857185	standard
1.98443	0.024648	standard
2.49042	0.0874576	standard
2.50103	0.167443	standard
2.51163	0.0857892	standard
2.93759	1.0	standard
3.84224	0.00367089	standard
3.85249	0.00826302	standard
3.862	0.0581483	standard
3.86392	0.0591616	standard
3.87213	0.108834	standard
3.87405	0.108752	standard
3.88236	0.0599032	standard
3.88411	0.0590302	standard
3.8937	0.00826012	standard
3.9039	0.00369889	standard
4.30713	0.00696	standard
4.32655	0.26731	standard
4.34587	0.00740958	standard
7.03959	0.0289501	standard
7.05382	0.0657611	standard
7.05968	0.0674611	standard
7.06843	0.0471278	standard
7.07362	0.0710159	standard
7.35526	0.0550475	standard
7.35723	0.0620222	standard
7.37128	0.0689618	standard
7.38795	0.0576948	standard
7.40217	0.027335	standard
7.4043	0.025206	standard
1.94581	0.023562	standard
1.95474	0.0851807	standard
1.96367	0.125829	standard
1.97258	0.0859238	standard
1.98145	0.0241248	standard
2.4919	0.086181	standard
2.50099	0.166707	standard
2.51009	0.0855541	standard
2.93759	1.0	standard
3.84629	0.00435514	standard
3.85506	0.00949511	standard
3.86308	0.0526519	standard
3.8658	0.05424	standard
3.87174	0.0976403	standard
3.87444	0.0975193	standard
3.88045	0.0545473	standard
3.88305	0.0532373	standard
3.89113	0.00948027	standard
3.89986	0.00438482	standard
4.30968	0.00892757	standard
4.32635	0.235212	standard
4.32676	0.235223	standard
4.34332	0.00872407	standard
7.04159	0.0293754	standard
7.05372	0.0622152	standard
7.06087	0.066164	standard
7.06243	0.0636593	standard
7.06613	0.0463881	standard
7.07278	0.0669731	standard
7.35631	0.0553686	standard
7.358	0.0612274	standard
7.36826	0.0544442	standard
7.36989	0.0587676	standard
7.3754	0.0367204	standard
7.37716	0.0318097	standard
7.38807	0.0563462	standard
7.40029	0.0279451	standard
7.40193	0.0261176	standard
1.94705	0.0235709	standard
1.95536	0.0852968	standard
1.96368	0.125219	standard
1.97199	0.0852036	standard
1.98027	0.0239978	standard
2.47613	0.00160037	standard
2.49251	0.085159	standard
2.50098	0.166503	standard
2.50949	0.0861365	standard
2.5256	0.00164213	standard
2.93759	1.0	standard
3.84786	0.00469258	standard
3.85604	0.0100902	standard
3.86354	0.0511429	standard
3.86644	0.0528745	standard
3.87161	0.09394	standard
3.87453	0.093939	standard
3.8797	0.0528424	standard
3.8826	0.0510964	standard
3.89011	0.0100903	standard
3.89827	0.00471584	standard
4.31066	0.0103075	standard
4.32596	0.220088	standard
4.32703	0.220008	standard
4.34234	0.0100696	standard
7.0424	0.029271	standard
7.0537	0.0618159	standard
7.06144	0.0680354	standard
7.06303	0.0719952	standard
7.0725	0.0663903	standard
7.35673	0.0553963	standard
7.3583	0.0608431	standard
7.36787	0.0541962	standard
7.36939	0.0578004	standard
7.37633	0.0348287	standard
7.37791	0.031205	standard
7.3881	0.056864	standard
7.39947	0.0278199	standard
7.40108	0.025999	standard
1.94809	0.023544	standard
1.95588	0.0853986	standard
1.96368	0.125374	standard
1.97148	0.0849666	standard
1.97928	0.0239031	standard
2.47768	0.00166803	standard
2.49301	0.0846848	standard
2.50095	0.164785	standard
2.50895	0.0853971	standard
2.52418	0.00168803	standard
2.93759	1.0	standard
3.84925	0.00504156	standard
3.85691	0.0107354	standard
3.86391	0.0495485	standard
3.86707	0.051932	standard
3.87148	0.0909842	standard
3.87466	0.090983	standard
3.87907	0.051902	standard
3.88223	0.0495034	standard
3.88923	0.0107347	standard
3.89689	0.00506556	standard
4.31155	0.0111798	standard
4.32572	0.204293	standard
4.32728	0.203949	standard
4.34145	0.010735	standard
7.042	0.0271953	standard
7.04311	0.029203	standard
7.05365	0.0612508	standard
7.06315	0.0808391	standard
7.07219	0.0653155	standard
7.35715	0.0556969	standard
7.3586	0.0606415	standard
7.36753	0.0537514	standard
7.36901	0.0570372	standard
7.37702	0.0335548	standard
7.37857	0.0304703	standard
7.3881	0.0561703	standard
7.39878	0.0281963	standard
7.40017	0.0265329	standard
1.94982	0.0238458	standard
1.95677	0.0849188	standard
1.96369	0.125443	standard
1.97063	0.0845215	standard
1.97755	0.0237104	standard
2.48019	0.0017878	standard
2.4939	0.0832477	standard
2.50093	0.162667	standard
2.50806	0.0855746	standard
2.52166	0.00181312	standard
2.93759	1.0	standard
3.85152	0.00573716	standard
3.85838	0.0120353	standard
3.86458	0.0476821	standard
3.86812	0.0517558	standard
3.87129	0.0871383	standard
3.8749	0.0873963	standard
3.87802	0.0519824	standard
3.88156	0.047671	standard
3.88781	0.0119923	standard
3.89462	0.00576531	standard
4.31303	0.0133918	standard
4.32552	0.187281	standard
4.32748	0.187376	standard
4.33997	0.012679	standard
7.04331	0.027396	standard
7.04432	0.0292934	standard
7.05366	0.0599341	standard
7.06245	0.0886041	standard
7.06342	0.0883945	standard
7.07169	0.0640025	standard
7.35775	0.0554072	standard
7.35907	0.0599444	standard
7.36699	0.0535388	standard
7.36833	0.0563317	standard
7.37831	0.0321334	standard
7.37973	0.0297449	standard
7.38807	0.0553163	standard
7.39755	0.0277525	standard
7.39897	0.0260361	standard
1.95056	0.0237985	standard
1.95713	0.0853769	standard
1.9637	0.125449	standard
1.97028	0.0851072	standard
1.97685	0.0236643	standard
2.48126	0.00185638	standard
2.49425	0.0809682	standard
2.50096	0.160583	standard
2.50766	0.0853936	standard
2.52059	0.00188037	standard
2.93759	1.0	standard
3.85251	0.00608824	standard
3.85897	0.0126552	standard
3.86487	0.0468103	standard
3.86865	0.0529251	standard
3.87123	0.0866048	standard
3.87496	0.0863019	standard
3.87759	0.0526633	standard
3.88128	0.0472309	standard
3.88722	0.0126224	standard
3.89363	0.0061201	standard
4.31362	0.0142525	standard
4.3255	0.183152	standard
4.3275	0.183025	standard
4.33938	0.0138345	standard
7.04469	0.0300998	standard
7.05367	0.0600331	standard
7.0628	0.0910084	standard
7.0715	0.0637232	standard
7.35803	0.055524	standard
7.35927	0.0598073	standard
7.36678	0.0536874	standard
7.36803	0.0562716	standard
7.37892	0.0323462	standard
7.38009	0.0303614	standard
7.3881	0.0564469	standard
7.39717	0.0283305	standard
7.39835	0.0268217	standard
1.95126	0.0238197	standard
1.95746	0.0849618	standard
1.96372	0.124846	standard
1.96995	0.0844231	standard
1.97621	0.0233888	standard
2.48214	0.00191104	standard
2.49459	0.0822917	standard
2.50096	0.159694	standard
2.50731	0.0839068	standard
2.51961	0.00195407	standard
2.93759	1.0	standard
3.8534	0.00644908	standard
3.85946	0.0132948	standard
3.86506	0.0460786	standard
3.86912	0.0553397	standard
3.87112	0.0864561	standard
3.87502	0.0860227	standard
3.87715	0.0543213	standard
3.88108	0.0461527	standard
3.88668	0.0133039	standard
3.89274	0.00647408	standard
4.31411	0.0153481	standard
4.32537	0.175546	standard
4.32763	0.175525	standard
4.33889	0.0152641	standard
7.04522	0.0296209	standard
7.05364	0.060169	standard
7.06277	0.089818	standard
7.07134	0.0636853	standard
7.35824	0.0551141	standard
7.35949	0.0592038	standard
7.36663	0.0539152	standard
7.36779	0.0565018	standard
7.3793	0.0315309	standard
7.38054	0.0295912	standard
7.38823	0.0556665	standard
7.39665	0.0279431	standard
7.3979	0.0263527	standard
1.95413	0.0236996	standard
1.95893	0.08427	standard
1.96372	0.122783	standard
1.96854	0.084258	standard
1.97333	0.0230442	standard
2.48635	0.0023905	standard
2.49141	0.00596792	standard
2.49604	0.0761527	standard
2.50093	0.144628	standard
2.50582	0.0761433	standard
2.51049	0.00590337	standard
2.51551	0.00241412	standard
2.93759	1.0	standard
3.85706	0.00839388	standard
3.86173	0.0169355	standard
3.86604	0.0438403	standard
3.87074	0.108067	standard
3.8754	0.108078	standard
3.88	0.0445032	standard
3.88441	0.0168869	standard
3.88908	0.00840781	standard
4.31649	0.0213881	standard
4.32512	0.155761	standard
4.32797	0.155755	standard
4.33661	0.0216141	standard
7.04642	0.0283383	standard
7.04714	0.0296552	standard
7.05367	0.0588287	standard
7.06047	0.0354958	standard
7.0641	0.0617534	standard
7.07053	0.062415	standard
7.35935	0.0552756	standard
7.36024	0.0584668	standard
7.36572	0.0541095	standard
7.36663	0.0560202	standard
7.38146	0.0306748	standard
7.38238	0.029456	standard
7.38821	0.0556547	standard
7.39475	0.0288465	standard
7.39565	0.0275088	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:

{2-[3-(Dimethylamino)propoxy]phenyl}methanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help