N-(4-aminobutyl)acetamide

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01595
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
N-(4-aminobutyl)acetamide	solute	100mM
D2O	solvent	100.0%
DSS	reference	0.01mg/mL
sodium phosphate	buffer	50mM
sodium azide	cytocide	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14	15	16	17	18	19	20
10	1.98	-12.4	0	0	0	0	0	0	0	0	0
11	0	1.98	-12.4	0	0	0	0	0	0	0	0
12	0	0	1.98	0	0	0	0	0	0	0	0
13	0	0	0	1.672	-10.314	3.072	5.373	9.506	5.776	0	0
14	0	0	0	0	1.678	3.512	14.798	5.776	9.506	0	0
15	0	0	0	0	0	1.583	-12.288	0	0	6.382	7.215
16	0	0	0	0	0	0	1.577	0	0	7.215	6.382
17	0	0	0	0	0	0	0	3.002	-12.4	0	0
18	0	0	0	0	0	0	0	0	3.002	0	0
19	0	0	0	0	0	0	0	0	0	3.202	-12.4
20	0	0	0	0	0	0	0	0	0	0	3.202

Spectra

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

PPM	Amplitude	Peak Type
1.52325	0.00175863	standard
1.53667	0.0036541	standard
1.54747	0.0132958	standard
1.56128	0.0409153	standard
1.56423	0.0360792	standard
1.5711	0.0498202	standard
1.57835	0.0936376	standard
1.58448	0.0532003	standard
1.59186	0.102052	standard
1.60513	0.0441332	standard
1.62412	0.00322513	standard
1.62858	0.00389125	standard
1.64862	0.045857	standard
1.66328	0.082619	standard
1.67106	0.0490802	standard
1.67284	0.0490421	standard
1.67844	0.0892266	standard
1.68398	0.043	standard
1.68934	0.035389	standard
1.69389	0.0439561	standard
1.70075	0.0187313	standard
1.70844	0.0140126	standard
1.72331	0.00186813	standard
1.72868	0.00191733	standard
1.98015	1.0	standard
2.98668	0.121902	standard
3.002	0.169922	standard
3.0168	0.120053	standard
3.18898	0.121802	standard
3.20228	0.232863	standard
3.21579	0.123173	standard
1.14743	0.00437312	standard
1.29581	0.0140581	standard
1.52796	0.146388	standard
1.61658	0.228987	standard
1.69662	0.168044	standard
1.79135	0.108722	standard
1.98013	1.0	standard
2.5044	0.00536113	standard
2.53842	0.00553312	standard
2.83752	0.080882	standard
2.93462	0.078472	standard
3.03311	0.165329	standard
3.13423	0.126277	standard
3.20151	0.191269	standard
3.29799	0.0640311	standard
3.36692	0.0574751	standard
1.28986	0.00457612	standard
1.38786	0.0156531	standard
1.50743	0.088343	standard
1.56128	0.167241	standard
1.62116	0.216717	standard
1.67743	0.186564	standard
1.74473	0.0925601	standard
1.88766	0.0317211	standard
1.98014	1.0	standard
2.68521	0.00350312	standard
2.88448	0.0785761	standard
2.95064	0.0682901	standard
3.01164	0.120353	standard
3.09304	0.117362	standard
3.13969	0.115078	standard
3.20059	0.156542	standard
3.30265	0.0644661	standard
1.36346	0.00508912	standard
1.4378	0.016132	standard
1.54502	0.088376	standard
1.57745	0.194253	standard
1.6263	0.194779	standard
1.66602	0.199418	standard
1.72231	0.0884585	standard
1.76546	0.0376991	standard
1.83221	0.0221951	standard
1.98015	1.0	standard
2.75792	0.00284112	standard
2.91324	0.0775572	standard
2.96328	0.065076	standard
3.00949	0.119917	standard
3.10596	0.0936131	standard
3.1172	0.095486	standard
3.19986	0.156357	standard
3.28093	0.0692701	standard
1.38667	0.00523012	standard
1.45411	0.0163651	standard
1.5535	0.0893042	standard
1.58341	0.191012	standard
1.62879	0.182225	standard
1.66226	0.188065	standard
1.71391	0.0848191	standard
1.75614	0.0356441	standard
1.81471	0.021428	standard
1.87169	0.0114731	standard
1.98015	1.0	standard
2.78252	0.00251613	standard
2.92324	0.0786781	standard
2.94945	0.0601881	standard
2.97057	0.0587201	standard
3.00833	0.119744	standard
3.08855	0.072023	standard
3.12948	0.0796914	standard
3.19947	0.156492	standard
3.27438	0.0723072	standard
1.40541	0.00543913	standard
1.46701	0.0168101	standard
1.5407	0.0608551	standard
1.56262	0.0892101	standard
1.58868	0.179626	standard
1.63204	0.17045	standard
1.65931	0.173236	standard
1.70821	0.0808362	standard
1.74959	0.0335511	standard
1.80008	0.0212521	standard
1.85026	0.00976012	standard
1.98015	1.0	standard
2.80106	0.00229613	standard
2.93157	0.0804881	standard
3.00782	0.119816	standard
3.07913	0.069773	standard
3.13729	0.0769416	standard
3.1994	0.157038	standard
3.26767	0.076196	standard
1.43775	0.00117412	standard
1.49584	0.00817604	standard
1.53837	0.027555	standard
1.55707	0.0513263	standard
1.57348	0.073081	standard
1.60146	0.099072	standard
1.61453	0.106035	standard
1.62572	0.106659	standard
1.65216	0.104488	standard
1.67933	0.0606581	standard
1.68936	0.0696024	standard
1.71453	0.032088	standard
1.71939	0.030824	standard
1.73851	0.018493	standard
1.76028	0.00987413	standard
1.7853	0.00253112	standard
1.8089	0.00171313	standard
1.98015	1.0	standard
2.96591	0.105879	standard
3.00517	0.13486	standard
3.03954	0.0849986	standard
3.11201	0.00287713	standard
3.16973	0.0902378	standard
3.20121	0.17851	standard
3.23508	0.107553	standard
1.48531	0.001423	standard
1.50748	0.00274912	standard
1.52502	0.0108807	standard
1.54769	0.033296	standard
1.55266	0.032521	standard
1.56455	0.0515712	standard
1.57574	0.0865693	standard
1.58733	0.0583817	standard
1.59685	0.0968063	standard
1.6186	0.0521123	standard
1.63393	0.0615482	standard
1.65771	0.0865949	standard
1.67302	0.0495192	standard
1.68218	0.0805434	standard
1.7008	0.0331077	standard
1.70643	0.0371351	standard
1.71828	0.0175974	standard
1.7311	0.011749	standard
1.74691	0.00269313	standard
1.76427	0.00167325	standard
1.98015	1.0	standard
2.97721	0.117616	standard
3.00331	0.154757	standard
3.02673	0.102498	standard
3.18046	0.105724	standard
3.20203	0.207996	standard
3.22444	0.11906	standard
1.50911	0.001594	standard
1.52584	0.00323333	standard
1.53922	0.0123557	standard
1.55633	0.038556	standard
1.55974	0.0352512	standard
1.56866	0.0497667	standard
1.57742	0.092517	standard
1.58546	0.0544278	standard
1.59405	0.101742	standard
1.61035	0.0464123	standard
1.64299	0.0498312	standard
1.6609	0.0833606	standard
1.67206	0.0486352	standard
1.67964	0.0878014	standard
1.6937	0.034521	standard
1.6986	0.0416793	standard
1.70742	0.0180518	standard
1.71686	0.0132165	standard
1.73521	0.00179013	standard
1.7419	0.001768	standard
1.98015	1.0	standard
2.98308	0.120774	standard
3.00232	0.166805	standard
3.02049	0.114017	standard
3.1858	0.116888	standard
3.20225	0.226631	standard
3.21906	0.122293	standard
1.52327	0.00176223	standard
1.53671	0.0036572	standard
1.54752	0.0133055	standard
1.56127	0.0409465	standard
1.56423	0.0360744	standard
1.57111	0.0498331	standard
1.57835	0.0936534	standard
1.58449	0.0531893	standard
1.59186	0.102044	standard
1.60513	0.0441172	standard
1.62417	0.003221	standard
1.62861	0.00389113	standard
1.64862	0.045857	standard
1.66329	0.0828244	standard
1.67107	0.0490872	standard
1.67286	0.049054	standard
1.67842	0.089323	standard
1.68399	0.0429881	standard
1.68938	0.035437	standard
1.69384	0.0438057	standard
1.70073	0.0187516	standard
1.70844	0.0140088	standard
1.72331	0.00186838	standard
1.72866	0.0019155	standard
1.98015	1.0	standard
2.98669	0.121948	standard
3.002	0.170075	standard
3.0168	0.120053	standard
3.189	0.121992	standard
3.20228	0.232834	standard
3.21579	0.123171	standard
1.53265	0.00192635	standard
1.54383	0.00404201	standard
1.55291	0.0139399	standard
1.56439	0.0417753	standard
1.56729	0.0357233	standard
1.5729	0.0512563	standard
1.57892	0.0931171	standard
1.58393	0.0534484	standard
1.59021	0.0998376	standard
1.60142	0.0430202	standard
1.62099	0.002038	standard
1.62521	0.00170113	standard
1.62794	0.001652	standard
1.63612	0.00208813	standard
1.65263	0.0429551	standard
1.66502	0.0810692	standard
1.6714	0.0492744	standard
1.67771	0.0886707	standard
1.68252	0.0441064	standard
1.68644	0.0361086	standard
1.6908	0.0440396	standard
1.69621	0.0194112	standard
1.70292	0.0147162	standard
1.71544	0.00193604	standard
1.71981	0.00208125	standard
1.98015	1.0	standard
2.98914	0.122634	standard
3.00188	0.171158	standard
3.01435	0.122031	standard
3.19113	0.123238	standard
3.2023	0.234167	standard
3.21356	0.123589	standard
1.5393	0.00208901	standard
1.5489	0.00443931	standard
1.5567	0.0144379	standard
1.56652	0.0424809	standard
1.5694	0.0351097	standard
1.57432	0.0538057	standard
1.57641	0.0632467	standard
1.57927	0.0924774	standard
1.58363	0.0537557	standard
1.58897	0.097574	standard
1.59862	0.0415026	standard
1.61539	0.0015495	standard
1.64118	0.00174112	standard
1.65565	0.0422005	standard
1.66632	0.0788683	standard
1.67163	0.0486239	standard
1.67728	0.086628	standard
1.6813	0.045355	standard
1.68461	0.0367189	standard
1.68869	0.0434011	standard
1.69289	0.0203531	standard
1.69902	0.015267	standard
1.70311	0.00509705	standard
1.70984	0.00199913	standard
1.71356	0.00224332	standard
1.98015	1.0	standard
2.99089	0.122751	standard
3.00181	0.171714	standard
3.01255	0.122721	standard
3.19269	0.123697	standard
3.2023	0.235012	standard
3.21197	0.123781	standard
1.54195	0.00217106	standard
1.55089	0.00462746	standard
1.55822	0.0146673	standard
1.56733	0.0425976	standard
1.57027	0.0348044	standard
1.57655	0.0629338	standard
1.57942	0.0918968	standard
1.58354	0.0541794	standard
1.58845	0.0962913	standard
1.59747	0.0409775	standard
1.61301	0.00140913	standard
1.64316	0.00162912	standard
1.65686	0.0413737	standard
1.66682	0.078262	standard
1.67197	0.048354	standard
1.67713	0.0854469	standard
1.68077	0.046407	standard
1.68385	0.0367291	standard
1.68788	0.0426519	standard
1.69155	0.0211023	standard
1.69749	0.015412	standard
1.70134	0.00527701	standard
1.70767	0.00202403	standard
1.71109	0.00232178	standard
1.98015	1.0	standard
2.99161	0.122977	standard
3.0018	0.172224	standard
3.01186	0.122733	standard
3.19331	0.123721	standard
3.20231	0.235295	standard
3.21132	0.12375	standard
1.54423	0.00224602	standard
1.55266	0.00483803	standard
1.55953	0.0148876	standard
1.56803	0.0430662	standard
1.57104	0.0344602	standard
1.5766	0.0630804	standard
1.57954	0.0913173	standard
1.58343	0.0546702	standard
1.58802	0.0957375	standard
1.59645	0.0404988	standard
1.65793	0.0413922	standard
1.66731	0.0774452	standard
1.6719	0.0478121	standard
1.67699	0.0836915	standard
1.68031	0.0475892	standard
1.68321	0.0372841	standard
1.68718	0.0420401	standard
1.69046	0.0217105	standard
1.69613	0.0155319	standard
1.69977	0.00546244	standard
1.7057	0.00205	standard
1.70894	0.00239734	standard
1.98015	1.0	standard
2.99225	0.122939	standard
3.00179	0.172976	standard
3.01121	0.122871	standard
3.19386	0.123774	standard
3.2023	0.235128	standard
3.21076	0.123799	standard
1.54804	0.00239975	standard
1.55555	0.00514085	standard
1.56166	0.0152006	standard
1.56915	0.0447713	standard
1.57229	0.0337096	standard
1.57656	0.066493	standard
1.57975	0.0898244	standard
1.58334	0.0560307	standard
1.58726	0.0939216	standard
1.59477	0.0400968	standard
1.65976	0.0412924	standard
1.66808	0.0750678	standard
1.67674	0.0808763	standard
1.67949	0.0505525	standard
1.68212	0.0377426	standard
1.68602	0.0408725	standard
1.68841	0.0238664	standard
1.69392	0.0155726	standard
1.69715	0.00572273	standard
1.70254	0.00209408	standard
1.70533	0.00255273	standard
1.98015	1.0	standard
2.99327	0.123033	standard
3.00174	0.173108	standard
3.01017	0.123006	standard
3.19479	0.123754	standard
3.2023	0.235089	standard
3.20982	0.123744	standard
1.54968	0.002475	standard
1.55677	0.00534963	standard
1.56255	0.015348	standard
1.56964	0.0459084	standard
1.5728	0.0335827	standard
1.57662	0.0689495	standard
1.57984	0.088884	standard
1.58326	0.0572215	standard
1.58693	0.0927413	standard
1.59402	0.0400393	standard
1.66054	0.0410638	standard
1.66597	0.0435853	standard
1.66841	0.074692	standard
1.67195	0.0469232	standard
1.674	0.0529519	standard
1.67666	0.0788469	standard
1.68168	0.0381601	standard
1.68551	0.0404491	standard
1.69303	0.0155784	standard
1.69606	0.00592889	standard
1.70125	0.00218805	standard
1.70379	0.00264927	standard
1.98015	1.0	standard
2.99371	0.122992	standard
3.00174	0.175158	standard
3.00972	0.122932	standard
3.19518	0.123823	standard
3.20229	0.235233	standard
3.20943	0.123726	standard
1.55111	0.00254617	standard
1.55786	0.00543826	standard
1.56339	0.0155259	standard
1.57009	0.0474442	standard
1.57328	0.0333511	standard
1.57678	0.071955	standard
1.57989	0.0880545	standard
1.58324	0.0581421	standard
1.58664	0.0928767	standard
1.59335	0.0400688	standard
1.66126	0.0414689	standard
1.66631	0.0433062	standard
1.66874	0.0735829	standard
1.67187	0.0471372	standard
1.67389	0.0529813	standard
1.67654	0.0781741	standard
1.67899	0.0538141	standard
1.68129	0.0388364	standard
1.68503	0.0395669	standard
1.69219	0.0155761	standard
1.69507	0.00620645	standard
1.7001	0.00223238	standard
1.70245	0.00273598	standard
1.98015	1.0	standard
2.99411	0.122965	standard
3.00174	0.175933	standard
3.00932	0.122896	standard
3.19553	0.123663	standard
3.20229	0.235061	standard
3.20906	0.123988	standard
1.55359	0.00268978	standard
1.55971	0.00580422	standard
1.56478	0.0158699	standard
1.57092	0.0491135	standard
1.5742	0.033406	standard
1.57707	0.075204	standard
1.58002	0.0855494	standard
1.58303	0.0605446	standard
1.58612	0.090983	standard
1.59221	0.0402009	standard
1.66248	0.0417548	standard
1.66691	0.0428326	standard
1.66929	0.0717327	standard
1.67381	0.0529273	standard
1.67636	0.0741576	standard
1.67863	0.056848	standard
1.6806	0.0399934	standard
1.68273	0.0310826	standard
1.6842	0.0384683	standard
1.69078	0.0155395	standard
1.6934	0.00652501	standard
1.69799	0.00223645	standard
1.7001	0.00288665	standard
1.98015	1.0	standard
2.9948	0.122968	standard
3.00174	0.17795	standard
3.00863	0.122934	standard
3.19615	0.123743	standard
3.2023	0.235322	standard
3.20847	0.124015	standard
1.55741	0.00293739	standard
1.56256	0.00650646	standard
1.56686	0.0164748	standard
1.57211	0.0436435	standard
1.57561	0.0344222	standard
1.57743	0.0664126	standard
1.58015	0.0799553	standard
1.58251	0.0616151	standard
1.58528	0.0870486	standard
1.59045	0.040008	standard
1.59593	0.00339311	standard
1.66435	0.0416116	standard
1.668	0.0419475	standard
1.67007	0.0682589	standard
1.6724	0.0513469	standard
1.67364	0.0532962	standard
1.67607	0.0692531	standard
1.67797	0.0558281	standard
1.68124	0.029175	standard
1.68308	0.0377203	standard
1.68384	0.0362107	standard
1.6886	0.0155681	standard
1.69082	0.00710205	standard
1.69485	0.00234478	standard
1.69653	0.00325193	standard
1.98015	1.0	standard
2.99582	0.123102	standard
3.00171	0.183791	standard
3.00758	0.122597	standard
3.19707	0.12395	standard
3.20231	0.235337	standard
3.2075	0.123618	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-(4-aminobutyl)acetamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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