1-Amino-2-propanol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00993
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
	pKa	9.94
	Note 1	None

Sample description:

Compound	Type	Concentration
1-amino-2-propanol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	6	7	8	11	9	10
6	1.237	-12.5	-12.5	6.518	0	0
7	0	1.237	-12.5	6.518	0	0
8	0	0	1.237	6.518	0	0
11	0	0	0	4.043	9.019	3.5
9	0	0	0	0	2.881	-13.143
10	0	0	0	0	0	3.096

Spectra

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

PPM	Amplitude	Peak Type
1.23058	0.99877	standard
1.24359	1.0	standard
2.85785	0.145478	standard
2.87592	0.153718	standard
2.88412	0.191951	standard
2.90218	0.185392	standard
3.07975	0.19437	standard
3.08675	0.196839	standard
3.10603	0.155171	standard
3.11303	0.151519	standard
4.01114	0.0246436	standard
4.01826	0.030239	standard
4.02416	0.072116	standard
4.03108	0.0855061	standard
4.03695	0.0977398	standard
4.04273	0.107139	standard
4.04347	0.107096	standard
4.04926	0.0972985	standard
4.05525	0.0853058	standard
4.06216	0.07274	standard
4.06809	0.0302086	standard
4.07521	0.0246364	standard
1.15448	0.891114	standard
1.31505	1.0	standard
2.51719	0.0334921	standard
2.72072	0.0316461	standard
2.84371	0.242991	standard
2.96576	0.292516	standard
3.0509	0.514095	standard
3.29114	0.0484302	standard
3.39926	0.0196441	standard
3.66842	0.037686	standard
3.77944	0.0441151	standard
3.82692	0.08905	standard
3.93754	0.0855131	standard
3.9851	0.108881	standard
4.0212	0.0864	standard
4.09976	0.082253	standard
4.13958	0.0871831	standard
4.18402	0.0697981	standard
4.2963	0.0518481	standard
4.45966	0.0161962	standard
1.18211	0.931002	standard
1.29001	1.0	standard
2.651	0.0515455	standard
2.79095	0.0531665	standard
2.86939	0.241539	standard
3.00478	0.511057	standard
3.06551	0.339982	standard
3.21589	0.0646851	standard
3.28395	0.04021	standard
3.78648	0.0320991	standard
3.85641	0.0380473	standard
3.89422	0.0844282	standard
3.92455	0.0500091	standard
3.96303	0.0838003	standard
4.00058	0.105797	standard
4.03226	0.0862203	standard
4.0709	0.086998	standard
4.10331	0.090314	standard
4.13991	0.0730581	standard
4.17956	0.0416081	standard
4.20908	0.057992	standard
4.24651	0.0279211	standard
4.31757	0.018419	standard
1.19594	0.950774	standard
1.27709	1.0	standard
2.71471	0.0669551	standard
2.822	0.0714618	standard
2.87871	0.234526	standard
2.98608	0.326395	standard
3.01609	0.285025	standard
3.06546	0.301795	standard
3.18053	0.0796264	standard
3.2294	0.060708	standard
3.84847	0.0298936	standard
3.89841	0.035723	standard
3.92959	0.0816375	standard
3.95748	0.0511851	standard
3.97867	0.0848421	standard
4.00964	0.103455	standard
4.03653	0.0887827	standard
4.05943	0.0904574	standard
4.08657	0.091469	standard
4.11705	0.0753634	standard
4.13924	0.044751	standard
4.16631	0.061618	standard
4.19721	0.0280104	standard
4.24765	0.019738	standard
1.20055	0.957293	standard
1.27273	1.00001	standard
2.73528	0.0737464	standard
2.83142	0.0800143	standard
2.88108	0.232117	standard
2.9771	0.296512	standard
3.02341	0.259695	standard
3.06619	0.290048	standard
3.16927	0.0861774	standard
3.21202	0.0696282	standard
3.86947	0.0292391	standard
3.91314	0.0350475	standard
3.94162	0.0807482	standard
3.98454	0.0839016	standard
4.01288	0.103239	standard
4.03777	0.090242	standard
4.05615	0.0922924	standard
4.08125	0.0919896	standard
4.1092	0.0762272	standard
4.15217	0.0632318	standard
4.1805	0.02813	standard
4.22456	0.0202261	standard
1.20423	0.964328	standard
1.26923	1.00002	standard
2.75146	0.0788924	standard
2.83853	0.0877095	standard
2.88275	0.229146	standard
2.96966	0.280598	standard
3.02923	0.248164	standard
3.06719	0.280137	standard
3.16052	0.0907455	standard
3.19845	0.076927	standard
3.88641	0.028704	standard
3.92514	0.0344035	standard
3.95136	0.0791401	standard
3.98937	0.083189	standard
4.01544	0.102057	standard
4.03876	0.090407	standard
4.0538	0.0936527	standard
4.07711	0.0921466	standard
4.10292	0.0773691	standard
4.14096	0.0643467	standard
4.16711	0.028208	standard
4.20604	0.0206285	standard
1.22073	0.999106	standard
1.2533	1.00001	standard
2.82036	0.116123	standard
2.86505	0.128075	standard
2.88605	0.209499	standard
2.93065	0.225023	standard
3.05866	0.222504	standard
3.0765	0.230275	standard
3.12441	0.128129	standard
3.14225	0.12125	standard
3.9638	0.0256104	standard
3.98199	0.031473	standard
3.99631	0.074573	standard
4.0141	0.0855812	standard
4.02849	0.100211	standard
4.04198	0.100879	standard
4.04591	0.102757	standard
4.05921	0.0957088	standard
4.0736	0.0821113	standard
4.09128	0.0705856	standard
4.10565	0.0299422	standard
4.12384	0.0238595	standard
1.22624	1.00001	standard
1.24795	0.999477	standard
2.84159	0.13236	standard
2.87157	0.140686	standard
2.88541	0.200831	standard
2.91529	0.202551	standard
3.07005	0.205296	standard
3.08177	0.211063	standard
3.11378	0.142599	standard
3.12552	0.138932	standard
3.99004	0.0252509	standard
4.00199	0.0309137	standard
4.01172	0.0732303	standard
4.02333	0.0850135	standard
4.03313	0.0976372	standard
4.04249	0.105654	standard
4.04431	0.105966	standard
4.05361	0.0975623	standard
4.06339	0.0846999	standard
4.07499	0.0724747	standard
4.08475	0.0297349	standard
4.0967	0.0241176	standard
1.22894	0.999331	standard
1.24523	1.00036	standard
2.8518	0.142286	standard
2.87434	0.148744	standard
2.88471	0.195995	standard
2.90714	0.192533	standard
3.07608	0.200421	standard
3.08476	0.202583	standard
3.10892	0.15047	standard
3.11768	0.148053	standard
4.00321	0.0250774	standard
4.01215	0.0303542	standard
4.01951	0.0729584	standard
4.02811	0.0852898	standard
4.03553	0.0976	standard
4.04269	0.107578	standard
4.04378	0.107644	standard
4.05092	0.097636	standard
4.05827	0.0857044	standard
4.06694	0.0728005	standard
4.0743	0.0303252	standard
4.08323	0.0246647	standard
1.23058	0.999004	standard
1.24359	1.00001	standard
2.85785	0.146656	standard
2.87592	0.153698	standard
2.88412	0.191928	standard
2.90218	0.186724	standard
3.07975	0.195019	standard
3.08675	0.196869	standard
3.10603	0.155223	standard
3.11303	0.153317	standard
4.01114	0.0246534	standard
4.01827	0.0302967	standard
4.02416	0.0728549	standard
4.03108	0.0855345	standard
4.03695	0.0976877	standard
4.04296	0.109563	standard
4.04331	0.109562	standard
4.04926	0.0974743	standard
4.05525	0.085636	standard
4.06216	0.072753	standard
4.06809	0.0302116	standard
4.07521	0.0246366	standard
1.23169	1.0	standard
1.2425	1.00001	standard
2.86182	0.149918	standard
2.87681	0.156795	standard
2.88373	0.188739	standard
2.89871	0.183265	standard
3.08233	0.1919	standard
3.08814	0.193324	standard
3.10425	0.158526	standard
3.11006	0.156924	standard
4.01639	0.0246325	standard
4.0223	0.0301156	standard
4.02729	0.0727732	standard
4.03303	0.0859202	standard
4.03797	0.0979138	standard
4.04296	0.109403	standard
4.04326	0.109397	standard
4.04825	0.0975436	standard
4.05322	0.0858245	standard
4.05896	0.0723714	standard
4.06384	0.0303128	standard
4.06976	0.0246587	standard
1.23246	1.00028	standard
1.24173	1.00028	standard
2.86459	0.152398	standard
2.8775	0.159655	standard
2.88333	0.187025	standard
2.89623	0.18106	standard
3.08411	0.189588	standard
3.08913	0.190874	standard
3.10295	0.161326	standard
3.10788	0.15995	standard
4.02025	0.0247336	standard
4.02527	0.0302882	standard
4.0295	0.0728538	standard
4.03443	0.0856716	standard
4.03868	0.0977611	standard
4.04296	0.109241	standard
4.04328	0.109284	standard
4.0475	0.0982605	standard
4.05172	0.0857132	standard
4.05668	0.0728664	standard
4.06088	0.030323	standard
4.066	0.0246543	standard
1.23278	1.00001	standard
1.24141	0.998839	standard
2.86569	0.152669	standard
2.8777	0.16004	standard
2.88323	0.185536	standard
2.89524	0.178577	standard
3.0849	0.188576	standard
3.08953	0.189828	standard
3.10236	0.161567	standard
3.10709	0.159386	standard
4.02173	0.0246651	standard
4.02645	0.0302452	standard
4.03039	0.0726357	standard
4.03504	0.0856669	standard
4.03895	0.0975012	standard
4.04306	0.110217	standard
4.0472	0.0975905	standard
4.05115	0.0858147	standard
4.05572	0.0727783	standard
4.0597	0.0301776	standard
4.06442	0.0246601	standard
1.233	0.99848	standard
1.24121	1.00001	standard
2.86668	0.153963	standard
2.87799	0.161088	standard
2.88313	0.1851	standard
2.89435	0.179054	standard
3.0855	0.187411	standard
3.08993	0.188622	standard
3.10196	0.162735	standard
3.10629	0.161527	standard
4.02302	0.0246039	standard
4.02754	0.0303676	standard
4.03118	0.0726762	standard
4.03553	0.0856728	standard
4.03919	0.0977697	standard
4.04287	0.10849	standard
4.04328	0.108504	standard
4.04689	0.0961932	standard
4.05062	0.085597	standard
4.05493	0.0727383	standard
4.05861	0.0302683	standard
4.06313	0.0245899	standard
1.23348	1.00001	standard
1.24071	1.00001	standard
2.86826	0.155279	standard
2.87829	0.162177	standard
2.88294	0.183533	standard
2.89296	0.177558	standard
3.08659	0.185946	standard
3.09053	0.187075	standard
3.10126	0.164295	standard
3.1051	0.163068	standard
4.0253	0.024643	standard
4.02921	0.0300089	standard
4.03254	0.0712654	standard
4.03632	0.085976	standard
4.03967	0.0960602	standard
4.04309	0.110701	standard
4.04648	0.097305	standard
4.04983	0.0861538	standard
4.05361	0.0728586	standard
4.05694	0.030142	standard
4.06085	0.0246731	standard
1.23367	0.999871	standard
1.24051	1.00001	standard
2.86896	0.155617	standard
2.87849	0.162792	standard
2.88284	0.183196	standard
2.89226	0.176962	standard
3.08708	0.18558	standard
3.09072	0.186783	standard
3.10097	0.16486	standard
3.10461	0.16362	standard
4.02619	0.0246752	standard
4.0299	0.0301932	standard
4.03303	0.0727201	standard
4.03666	0.0859254	standard
4.0398	0.0975461	standard
4.04293	0.108223	standard
4.04327	0.108301	standard
4.04628	0.0969159	standard
4.04942	0.0857364	standard
4.05302	0.0729921	standard
4.05615	0.0302416	standard
4.05986	0.0246915	standard
1.23387	1.00001	standard
1.24034	0.997564	standard
2.86955	0.156085	standard
2.87859	0.162949	standard
2.88274	0.18238	standard
2.89177	0.17639	standard
3.08748	0.184704	standard
3.09102	0.185887	standard
3.10067	0.165372	standard
3.10411	0.164276	standard
4.02708	0.0247127	standard
4.0306	0.0303487	standard
4.03352	0.0727377	standard
4.03704	0.0847376	standard
4.03997	0.0981091	standard
4.04297	0.11031	standard
4.04611	0.0965312	standard
4.04913	0.0859121	standard
4.05252	0.0728746	standard
4.05556	0.0300037	standard
4.05907	0.0246664	standard
1.23417	1.00001	standard
1.24004	0.997806	standard
2.87064	0.156142	standard
2.87878	0.16434	standard
2.88254	0.180971	standard
2.89078	0.175512	standard
3.08827	0.184268	standard
3.09142	0.185425	standard
3.10017	0.166296	standard
3.10332	0.165213	standard
4.02847	0.024654	standard
4.03168	0.0300554	standard
4.03442	0.0728083	standard
4.03752	0.0860822	standard
4.04028	0.0970643	standard
4.04308	0.110768	standard
4.04587	0.0989457	standard
4.04852	0.0845727	standard
4.05167	0.0726866	standard
4.05437	0.0302059	standard
4.05758	0.0246782	standard
1.23457	0.999855	standard
1.23962	1.00001	standard
2.87223	0.159084	standard
2.87918	0.166016	standard
2.88234	0.179996	standard
2.88929	0.17382	standard
3.08936	0.18252	standard
3.09202	0.183655	standard
3.09948	0.168262	standard
3.10213	0.167018	standard
4.03075	0.0247138	standard
4.03346	0.0303839	standard
4.0357	0.0727152	standard
4.03835	0.0861597	standard
4.04069	0.0978435	standard
4.04293	0.108847	standard
4.04311	0.108845	standard
4.04536	0.0976398	standard
4.04772	0.0850785	standard
4.05035	0.072994	standard
4.05259	0.0304199	standard
4.0553	0.0247229	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-Amino-2-propanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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