N-alpha-acetyl-DL-ornithine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.00678
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
	Note 1	higher field
	Note 2	perfect HSQC
	Note 3

Sample description:

Compound	Type	Concentration
N-Acetylornithine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	22	18	19	16	17	20	21
13	2.028	-14.9	-14.9	0	0	0	0	0	0	0
14	0	2.028	-14.9	0	0	0	0	0	0	0
15	0	0	2.028	0	0	0	0	0	0	0
22	0	0	0	4.163	8.4	4.896	0	0	0	0
18	0	0	0	0	1.721	-11.214	7.211	4.028	0	0
19	0	0	0	0	0	1.853	6.566	7.211	0	0
16	0	0	0	0	0	0	1.696	-15.623	8.951	9.146
17	0	0	0	0	0	0	0	1.712	2.365	9.171
20	0	0	0	0	0	0	0	0	3.007	-12.41
21	0	0	0	0	0	0	0	0	0	3.009

Spectra

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

PPM	Amplitude	Peak Type
1.62369	0.00230404	standard
1.64111	0.00451804	standard
1.66209	0.0166936	standard
1.68025	0.057051	standard
1.68387	0.0560121	standard
1.69827	0.132381	standard
1.70597	0.133829	standard
1.71375	0.17567	standard
1.72324	0.111282	standard
1.73165	0.0769253	standard
1.75914	0.0182595	standard
1.80981	0.0144047	standard
1.83524	0.042139	standard
1.84697	0.0597994	standard
1.85753	0.0438408	standard
1.86342	0.0405602	standard
1.87437	0.0279672	standard
1.8886	0.013868	standard
2.02776	1.0	standard
2.99069	0.11151	standard
3.00728	0.17798	standard
3.02589	0.111914	standard
3.05731	0.004303	standard
4.147	0.0673601	standard
4.1599	0.0623974	standard
4.16636	0.0856817	standard
4.17852	0.048796	standard
1.70178	0.297282	standard
1.79378	0.270543	standard
1.8661	0.315338	standard
2.0276	1.0	standard
2.61807	0.0128361	standard
2.84322	0.10155	standard
3.00549	0.157468	standard
3.13165	0.0745511	standard
4.00896	0.0502791	standard
4.14306	0.0853201	standard
4.32516	0.0421311	standard
1.71765	0.266262	standard
1.77191	0.259651	standard
1.82626	0.263018	standard
1.92242	0.077817	standard
2.02773	1.0	standard
2.89529	0.0995161	standard
3.00544	0.16447	standard
3.10953	0.0828851	standard
4.06162	0.0508691	standard
4.14568	0.081263	standard
4.27259	0.0445181	standard
1.72092	0.23334	standard
1.79224	0.244987	standard
2.02775	1.0	standard
2.92286	0.101021	standard
3.00712	0.172904	standard
3.08722	0.0908771	standard
4.08721	0.0533731	standard
4.14792	0.0786812	standard
4.24532	0.0449082	standard
1.52335	0.0119991	standard
1.72147	0.218503	standard
1.78764	0.241304	standard
2.02775	1.0	standard
2.93219	0.101909	standard
3.00654	0.176457	standard
3.07928	0.0945095	standard
4.095	0.053624	standard
4.14947	0.078555	standard
4.23574	0.044817	standard
1.54179	0.0123651	standard
1.73608	0.210365	standard
1.78396	0.22067	standard
1.84395	0.085027	standard
1.92842	0.0318081	standard
2.02775	1.0	standard
2.9394	0.103681	standard
3.00635	0.178519	standard
3.07279	0.097551	standard
4.10156	0.054407	standard
4.15049	0.0789022	standard
4.17559	0.0702541	standard
4.22809	0.044698	standard
1.54675	0.00196313	standard
1.58236	0.00337713	standard
1.62273	0.0143861	standard
1.66379	0.0670504	standard
1.69062	0.142482	standard
1.71149	0.169807	standard
1.74346	0.124325	standard
1.7652	0.102675	standard
1.79875	0.0462881	standard
1.8172	0.0516551	standard
1.8432	0.0597285	standard
1.85816	0.048715	standard
1.88098	0.03515	standard
1.89824	0.023605	standard
1.91984	0.012119	standard
1.92852	0.0120541	standard
1.95193	0.00793112	standard
2.02776	1.0	standard
2.97383	0.112693	standard
3.00801	0.180932	standard
3.04289	0.104516	standard
4.13175	0.0598157	standard
4.15599	0.071422	standard
4.17017	0.0769131	standard
4.19354	0.0496565	standard
1.59813	0.00210212	standard
1.62095	0.00371812	standard
1.64915	0.015459	standard
1.67636	0.0608002	standard
1.69748	0.138684	standard
1.71313	0.174378	standard
1.7317	0.106529	standard
1.74791	0.0695168	standard
1.77114	0.0205182	standard
1.79647	0.0195461	standard
1.82884	0.0412091	standard
1.84546	0.057512	standard
1.8533	0.0527841	standard
1.86797	0.040125	standard
1.88202	0.0256766	standard
1.90125	0.0126473	standard
2.02776	1.0	standard
2.98498	0.114208	standard
3.00755	0.179746	standard
3.03165	0.109035	standard
4.14192	0.0642671	standard
4.15887	0.0666371	standard
4.16766	0.0815269	standard
4.18362	0.0498701	standard
1.62369	0.00230504	standard
1.64113	0.004519	standard
1.66209	0.0166896	standard
1.68023	0.0571387	standard
1.6839	0.0559571	standard
1.69827	0.132431	standard
1.70597	0.133992	standard
1.71374	0.175679	standard
1.72333	0.111335	standard
1.73166	0.077002	standard
1.75913	0.0182696	standard
1.80981	0.0144107	standard
1.83524	0.042146	standard
1.84697	0.0598145	standard
1.85752	0.043851	standard
1.86343	0.0405592	standard
1.87436	0.0279947	standard
1.88865	0.0138724	standard
2.02776	1.0	standard
2.99069	0.111525	standard
3.00728	0.178015	standard
3.02589	0.111944	standard
3.05736	0.00429813	standard
4.14697	0.0671641	standard
4.15991	0.0624047	standard
4.16636	0.0856917	standard
4.17852	0.048816	standard
1.63922	0.00252612	standard
1.6531	0.00544023	standard
1.66971	0.0178344	standard
1.68412	0.0550016	standard
1.68974	0.051812	standard
1.6998	0.130232	standard
1.71378	0.16705	standard
1.72122	0.110762	standard
1.7296	0.0746762	standard
1.73745	0.0432901	standard
1.74295	0.0292748	standard
1.75164	0.0182812	standard
1.81798	0.013094	standard
1.83801	0.044448	standard
1.84796	0.063496	standard
1.85659	0.0442683	standard
1.86096	0.0416319	standard
1.86747	0.03038	standard
1.88214	0.0148082	standard
2.02776	1.0	standard
2.99412	0.111874	standard
3.00734	0.175802	standard
3.02242	0.113456	standard
3.04794	0.0044535	standard
4.1501	0.0695028	standard
4.1604	0.0606836	standard
4.16579	0.0905954	standard
4.17528	0.0494482	standard
1.64915	0.00284708	standard
1.66089	0.00618016	standard
1.67476	0.01918	standard
1.68655	0.0567522	standard
1.69868	0.116779	standard
1.7032	0.120624	standard
1.71208	0.150509	standard
1.72819	0.0668228	standard
1.73442	0.0415683	standard
1.73943	0.0280861	standard
1.74652	0.0179215	standard
1.82344	0.0123972	standard
1.84058	0.04302	standard
1.84864	0.0607582	standard
1.85599	0.04129	standard
1.8594	0.0440491	standard
1.86579	0.0339261	standard
1.87733	0.0148041	standard
2.02776	1.0	standard
2.99645	0.11326	standard
3.0074	0.175187	standard
3.02001	0.112095	standard
3.04159	0.00451175	standard
4.15216	0.0705372	standard
4.16073	0.0596883	standard
4.16539	0.0915568	standard
4.17328	0.0505369	standard
1.65626	0.00311612	standard
1.66642	0.00692601	standard
1.67826	0.0199647	standard
1.68895	0.05756	standard
1.69957	0.111411	standard
1.70508	0.12226	standard
1.71197	0.133982	standard
1.71635	0.114072	standard
1.72696	0.0627584	standard
1.73236	0.0392602	standard
1.73694	0.027363	standard
1.74289	0.017476	standard
1.82699	0.0100491	standard
1.84227	0.0408286	standard
1.84919	0.058629	standard
1.8554	0.0402693	standard
1.85843	0.0452051	standard
1.86441	0.0363492	standard
1.87378	0.0156379	standard
2.02776	1.0	standard
2.99811	0.114935	standard
3.00728	0.176447	standard
3.01832	0.112107	standard
3.03695	0.00470635	standard
4.15361	0.0714446	standard
4.16092	0.0594555	standard
4.16495	0.0919484	standard
4.17183	0.0514555	standard
1.65907	0.0032421	standard
1.6686	0.00724704	standard
1.67959	0.0204297	standard
1.69002	0.0555767	standard
1.69979	0.106918	standard
1.70575	0.120359	standard
1.70786	0.124471	standard
1.71235	0.1244	standard
1.71652	0.112494	standard
1.72657	0.0612921	standard
1.73175	0.0390521	standard
1.73599	0.0274797	standard
1.74143	0.0173221	standard
1.82874	0.00821162	standard
1.84306	0.0406683	standard
1.84938	0.0589564	standard
1.85502	0.0402866	standard
1.85807	0.0449235	standard
1.86382	0.0368868	standard
1.87239	0.0161694	standard
2.02776	1.0	standard
2.99874	0.115416	standard
3.00717	0.176768	standard
3.01763	0.112294	standard
3.0351	0.00480001	standard
4.15419	0.0711503	standard
4.16097	0.0602084	standard
4.16481	0.0899247	standard
4.17125	0.0519108	standard
1.66149	0.00336157	standard
1.67045	0.00759416	standard
1.68078	0.0208196	standard
1.69087	0.0529694	standard
1.69994	0.102586	standard
1.70752	0.131377	standard
1.70995	0.112271	standard
1.71272	0.116674	standard
1.71654	0.110171	standard
1.7263	0.0610047	standard
1.73106	0.0391777	standard
1.73506	0.0278212	standard
1.74015	0.0173001	standard
1.8308	0.00725957	standard
1.84374	0.0420146	standard
1.84957	0.0592515	standard
1.85479	0.0414185	standard
1.85765	0.044419	standard
1.86325	0.0373341	standard
1.8712	0.016397	standard
2.02776	1.0	standard
2.99935	0.116606	standard
3.00721	0.177649	standard
3.01709	0.112854	standard
3.03346	0.00491462	standard
4.15471	0.0711724	standard
4.1611	0.0615876	standard
4.16473	0.0887661	standard
4.1707	0.0529312	standard
1.66559	0.00361834	standard
1.67354	0.00824844	standard
1.68272	0.0217076	standard
1.69101	0.0485014	standard
1.69997	0.0930332	standard
1.70688	0.130638	standard
1.71202	0.102158	standard
1.71605	0.101182	standard
1.72561	0.0626507	standard
1.72952	0.0393628	standard
1.73339	0.027557	standard
1.73803	0.017322	standard
1.83342	0.00652156	standard
1.83932	0.0176303	standard
1.84454	0.0431188	standard
1.84983	0.0612001	standard
1.85469	0.0429956	standard
1.85699	0.0443999	standard
1.86213	0.0368998	standard
1.86924	0.0166644	standard
2.02776	1.0	standard
3.00033	0.117556	standard
3.00735	0.169065	standard
3.01616	0.110106	standard
3.03075	0.00506236	standard
4.15558	0.0701498	standard
4.16129	0.0640044	standard
4.16462	0.0872817	standard
4.16982	0.0552064	standard
1.66727	0.00373608	standard
1.6748	0.00852127	standard
1.68351	0.0221779	standard
1.69134	0.0476131	standard
1.69974	0.0886462	standard
1.7067	0.131623	standard
1.71161	0.0983388	standard
1.71454	0.0989802	standard
1.72082	0.0541077	standard
1.72522	0.0624544	standard
1.72898	0.0387121	standard
1.73273	0.0271104	standard
1.73714	0.017466	standard
1.83961	0.0168891	standard
1.84493	0.0421588	standard
1.85001	0.0609387	standard
1.85474	0.0435173	standard
1.85671	0.0447418	standard
1.86168	0.0370325	standard
1.86838	0.0166613	standard
2.02776	1.0	standard
3.00076	0.119154	standard
3.00737	0.164403	standard
3.01577	0.109916	standard
3.02962	0.0051084	standard
4.15595	0.0698903	standard
4.16136	0.0655821	standard
4.16455	0.0862634	standard
4.16944	0.056901	standard
1.66881	0.00384904	standard
1.67597	0.0088536	standard
1.68425	0.022552	standard
1.69164	0.046509	standard
1.69552	0.0341617	standard
1.69956	0.0882288	standard
1.70656	0.130048	standard
1.71132	0.0970533	standard
1.71446	0.0985339	standard
1.71757	0.086858	standard
1.72079	0.0536024	standard
1.72491	0.0611678	standard
1.72874	0.0383913	standard
1.73218	0.026718	standard
1.73632	0.0173449	standard
1.83519	0.00592875	standard
1.83984	0.0162716	standard
1.84536	0.0418402	standard
1.85016	0.059599	standard
1.85475	0.0436271	standard
1.85655	0.0445484	standard
1.8612	0.0371137	standard
1.86755	0.0164924	standard
2.02776	1.0	standard
3.00113	0.120691	standard
3.0074	0.15974	standard
3.01537	0.108302	standard
3.02851	0.00524084	standard
4.15632	0.0698706	standard
4.16145	0.0671125	standard
4.16444	0.0858102	standard
4.16913	0.0580564	standard
1.67143	0.0040798	standard
1.67794	0.00914035	standard
1.68548	0.0236037	standard
1.69211	0.0461941	standard
1.69969	0.0805966	standard
1.70281	0.0562613	standard
1.70641	0.113821	standard
1.71109	0.0994893	standard
1.71333	0.081754	standard
1.71453	0.0835965	standard
1.71756	0.083026	standard
1.72089	0.0524262	standard
1.72465	0.059345	standard
1.72817	0.0389758	standard
1.73116	0.0265044	standard
1.73488	0.0175457	standard
1.83075	0.00172312	standard
1.83598	0.0048095	standard
1.84012	0.0166037	standard
1.84606	0.0415621	standard
1.85033	0.0589105	standard
1.85623	0.0454901	standard
1.86037	0.0378997	standard
1.86621	0.0170455	standard
2.02776	1.0	standard
3.0018	0.124838	standard
3.00743	0.154855	standard
3.00914	0.14702	standard
3.01464	0.10629	standard
3.02671	0.00537669	standard
4.1569	0.0702647	standard
4.16151	0.0693749	standard
4.16421	0.0842092	standard
4.16855	0.0606643	standard
1.67539	0.00449703	standard
1.68176	0.0102805	standard
1.68729	0.0259057	standard
1.69293	0.0462844	standard
1.69909	0.0762764	standard
1.70475	0.080733	standard
1.70613	0.0775828	standard
1.71133	0.099339	standard
1.71597	0.0696521	standard
1.71808	0.0761702	standard
1.72099	0.0559824	standard
1.72398	0.05908	standard
1.72678	0.0376636	standard
1.72957	0.0255226	standard
1.73271	0.0172973	standard
1.83105	0.00102704	standard
1.84189	0.0180245	standard
1.84702	0.0421735	standard
1.85067	0.0591996	standard
1.85557	0.0484712	standard
1.8592	0.038606	standard
1.86419	0.0178332	standard
2.02776	1.0	standard
3.00279	0.12959	standard
3.00767	0.144784	standard
3.00919	0.150719	standard
3.0136	0.10544	standard
3.02401	0.00579547	standard
4.15778	0.0699267	standard
4.16168	0.0728127	standard
4.16404	0.0802534	standard
4.16769	0.064034	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 View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-alpha-acetyl-DL-ornithine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help