L-carnosine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01994
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
	Note 1	17,18?19,20

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	23	24	21	22	25	17	18	19	20
23	7.052	0.4	0	0	0	0	0	0	0
24	0	8.016	0	0	0	0	0	0	0
21	0	0	3.015	-14.0	8.53	0	0	0	0
22	0	0	0	3.165	4.535	0	0	0	0
25	0	0	0	0	4.465	0	0	0	0
17	0	0	0	0	0	2.691	-16.759	7.007	7.007
18	0	0	0	0	0	0	2.654	7.007	7.007
19	0	0	0	0	0	0	0	3.226	-14.0
20	0	0	0	0	0	0	0	0	3.188

Spectra

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

PPM	Amplitude	Peak Type
2.60584	0.0339294	standard
2.6235	0.0698212	standard
2.64769	0.239604	standard
2.66514	0.547029	standard
2.67919	0.548593	standard
2.69625	0.269611	standard
2.72085	0.0714815	standard
2.73811	0.0396573	standard
2.98521	0.208078	standard
3.00645	0.214283	standard
3.02021	0.329751	standard
3.04144	0.327417	standard
3.14431	0.358805	standard
3.15559	0.35468	standard
3.16421	0.130346	standard
3.18154	0.407547	standard
3.19074	0.298218	standard
3.1989	0.668322	standard
3.21601	0.642856	standard
3.23328	0.267857	standard
3.25064	0.0940281	standard
3.26835	0.0444681	standard
4.44853	0.27667	standard
4.46002	0.291271	standard
4.46971	0.291425	standard
4.4811	0.276898	standard
7.05234	1.0	standard
8.01564	0.999999	standard
2.44647	0.117125	standard
2.50843	0.15373	standard
2.59128	0.203042	standard
2.66836	0.525602	standard
2.81254	0.555188	standard
2.97343	0.430898	standard
3.05668	0.754306	standard
3.16841	1.0	standard
3.28777	0.231068	standard
3.3729	0.184737	standard
3.43242	0.129907	standard
4.31258	0.245312	standard
4.44804	0.228623	standard
4.50173	0.214677	standard
4.63747	0.158342	standard
7.05229	0.719597	standard
8.01569	0.719514	standard
2.53288	0.210703	standard
2.5594	0.235817	standard
2.66888	0.711633	standard
2.7732	0.677963	standard
2.89628	0.0802091	standard
2.99989	0.467558	standard
3.07108	0.637316	standard
3.12585	1.0	standard
3.15077	0.83436	standard
3.21009	0.777879	standard
3.31852	0.269701	standard
3.347	0.22634	standard
4.36075	0.3001	standard
4.44843	0.293614	standard
4.49009	0.279532	standard
4.57787	0.223754	standard
7.05229	0.944141	standard
8.01564	0.943008	standard
2.57256	0.264733	standard
2.58631	0.280056	standard
2.66897	0.798548	standard
2.75169	0.664029	standard
2.83552	0.098069	standard
2.93617	0.0871344	standard
3.01081	0.450009	standard
3.08837	0.63164	standard
3.12647	1.0	standard
3.14523	0.801432	standard
3.21058	0.829588	standard
3.25794	0.208162	standard
3.29281	0.303373	standard
3.30868	0.291518	standard
4.38582	0.303474	standard
4.44962	0.302809	standard
4.4849	0.289895	standard
4.54874	0.243405	standard
7.05234	0.988733	standard
8.01564	0.988704	standard
2.58531	0.284641	standard
2.59556	0.297074	standard
2.66917	0.832435	standard
2.74376	0.670045	standard
2.85829	0.0971905	standard
2.94796	0.0945033	standard
3.01384	0.442116	standard
3.10026	0.83977	standard
3.13863	0.99166	standard
3.21041	0.851611	standard
3.28384	0.322984	standard
3.29719	0.331887	standard
4.39434	0.30322	standard
4.45034	0.304401	standard
4.48321	0.291996	standard
4.53924	0.249212	standard
7.05229	0.998319	standard
8.01564	1.0	standard
2.59478	0.264491	standard
2.60332	0.273985	standard
2.6695	0.761616	standard
2.73728	0.599043	standard
2.87613	0.091621	standard
2.95723	0.091124	standard
3.01596	0.388111	standard
3.09746	0.846727	standard
3.14446	1.00001	standard
3.21014	0.773907	standard
3.27775	0.310464	standard
3.28653	0.330699	standard
4.40118	0.269087	standard
4.45098	0.271386	standard
4.48178	0.260775	standard
4.53161	0.225527	standard
7.05234	0.894846	standard
8.01564	0.894829	standard
2.54792	0.0135623	standard
2.58399	0.029428	standard
2.63204	0.286752	standard
2.64087	0.299259	standard
2.66874	0.656175	standard
2.67412	0.664498	standard
2.70557	0.457743	standard
2.75873	0.0309757	standard
2.79259	0.018758	standard
2.9514	0.156517	standard
2.9933	0.166631	standard
3.02141	0.368624	standard
3.06326	0.39799	standard
3.10047	0.0513222	standard
3.12647	0.405728	standard
3.14989	0.441051	standard
3.17048	0.432376	standard
3.17637	0.430149	standard
3.20391	0.669778	standard
3.21279	0.659707	standard
3.23777	0.303386	standard
3.24863	0.291019	standard
3.28274	0.0455993	standard
3.31882	0.0199751	standard
4.43258	0.284335	standard
4.45599	0.297406	standard
4.47433	0.289571	standard
4.49774	0.268891	standard
7.05234	1.0	standard
8.01564	0.999995	standard
2.58702	0.0233732	standard
2.61072	0.0496021	standard
2.64289	0.255844	standard
2.65451	0.285431	standard
2.66658	0.538218	standard
2.67732	0.542792	standard
2.69031	0.330384	standard
2.70012	0.305983	standard
2.73317	0.050325	standard
2.75604	0.0288256	standard
2.9743	0.192049	standard
3.00249	0.196274	standard
3.021	0.342043	standard
3.04917	0.349292	standard
3.13796	0.368455	standard
3.15335	0.422821	standard
3.17845	0.363268	standard
3.18473	0.345344	standard
3.19057	0.394395	standard
3.20079	0.695462	standard
3.21436	0.528965	standard
3.22379	0.297323	standard
3.23797	0.271565	standard
3.26097	0.0704906	standard
3.28469	0.0322898	standard
4.44318	0.277646	standard
4.45854	0.292343	standard
4.47129	0.286407	standard
4.48665	0.277446	standard
7.05234	1.0	standard
8.01564	0.999998	standard
2.60584	0.0339174	standard
2.6235	0.0697972	standard
2.64769	0.239621	standard
2.66514	0.547097	standard
2.67919	0.548664	standard
2.69625	0.26956	standard
2.72085	0.0714656	standard
2.73811	0.0396463	standard
2.98521	0.208059	standard
3.00645	0.214269	standard
3.02021	0.329768	standard
3.04144	0.327433	standard
3.14431	0.358829	standard
3.15559	0.354708	standard
3.16421	0.130345	standard
3.18154	0.407595	standard
3.19074	0.298256	standard
3.1989	0.668404	standard
3.21601	0.642909	standard
3.23328	0.26785	standard
3.25069	0.0942528	standard
3.26835	0.0444641	standard
4.44853	0.276664	standard
4.46002	0.291251	standard
4.46971	0.291243	standard
4.4812	0.276664	standard
7.05234	1.0	standard
8.01564	0.999999	standard
2.61665	0.0440352	standard
2.63082	0.0895511	standard
2.65015	0.229202	standard
2.66462	0.556968	standard
2.67989	0.587407	standard
2.69419	0.251099	standard
2.71377	0.0912181	standard
2.7276	0.0498122	standard
2.99156	0.218705	standard
3.00863	0.225906	standard
3.01952	0.31905	standard
3.03658	0.314936	standard
3.14819	0.329327	standard
3.15716	0.375513	standard
3.17017	0.149666	standard
3.17616	0.26152	standard
3.1846	0.477022	standard
3.19807	0.471255	standard
3.2025	0.311454	standard
3.21215	0.284449	standard
3.2168	0.457815	standard
3.23092	0.267016	standard
3.2448	0.11319	standard
3.25894	0.0552856	standard
4.4518	0.276875	standard
4.46091	0.291223	standard
4.46872	0.291219	standard
4.47784	0.276875	standard
7.05234	1.0	standard
8.01564	0.999999	standard
2.62368	0.0527133	standard
2.63543	0.106442	standard
2.64755	0.0868341	standard
2.65163	0.219385	standard
2.66341	0.439421	standard
2.66969	0.256874	standard
2.67516	0.273904	standard
2.68128	0.442536	standard
2.6929	0.236281	standard
2.69733	0.0850197	standard
2.70921	0.110148	standard
2.72086	0.0582733	standard
2.99572	0.224447	standard
3.00991	0.23193	standard
3.01902	0.309392	standard
3.03321	0.304413	standard
3.15086	0.316291	standard
3.15849	0.331371	standard
3.17398	0.357949	standard
3.18193	0.292311	standard
3.18524	0.327033	standard
3.19697	0.417747	standard
3.20637	0.294986	standard
3.2082	0.285044	standard
3.21779	0.413516	standard
3.22947	0.265707	standard
3.24114	0.130271	standard
3.25289	0.0639884	standard
4.45397	0.275059	standard
4.4615	0.288786	standard
4.46813	0.288783	standard
4.47566	0.275059	standard
7.05234	1.0	standard
8.01564	0.999999	standard
2.62854	0.0631293	standard
2.6386	0.122813	standard
2.6489	0.0930052	standard
2.65252	0.214737	standard
2.6626	0.419421	standard
2.67247	0.416718	standard
2.68214	0.420083	standard
2.69211	0.228626	standard
2.69595	0.0917426	standard
2.70614	0.126257	standard
2.7161	0.0658385	standard
2.9986	0.232301	standard
3.0108	0.240068	standard
3.01862	0.307409	standard
3.03083	0.301789	standard
3.15284	0.313381	standard
3.15927	0.319516	standard
3.16612	0.105478	standard
3.17293	0.274671	standard
3.17609	0.227717	standard
3.17925	0.278793	standard
3.18612	0.293908	standard
3.19612	0.400651	standard
3.20627	0.259397	standard
3.20839	0.259086	standard
3.21864	0.397852	standard
3.22865	0.267628	standard
3.23857	0.146336	standard
3.24863	0.0746583	standard
4.45546	0.277794	standard
4.462	0.29196	standard
4.46763	0.29225	standard
4.47407	0.278205	standard
7.05234	1.0	standard
8.01564	1.0	standard
2.63052	0.0671255	standard
2.63989	0.132548	standard
2.64947	0.096941	standard
2.65282	0.213329	standard
2.6622	0.412918	standard
2.67201	0.302624	standard
2.67284	0.302941	standard
2.68253	0.414287	standard
2.69192	0.226144	standard
2.69537	0.0966305	standard
2.7049	0.133958	standard
2.71422	0.0679606	standard
2.99979	0.235921	standard
3.0112	0.243997	standard
3.01843	0.307256	standard
3.02983	0.301232	standard
3.15364	0.312481	standard
3.15966	0.317519	standard
3.16779	0.111675	standard
3.17229	0.267052	standard
3.17801	0.342763	standard
3.18635	0.290921	standard
3.19573	0.394761	standard
3.20502	0.220104	standard
3.20954	0.218895	standard
3.21894	0.392417	standard
3.22828	0.273121	standard
3.23758	0.153663	standard
3.24695	0.0784554	standard
4.45605	0.279708	standard
4.4621	0.293472	standard
4.46744	0.293471	standard
4.47348	0.279708	standard
7.05234	1.0	standard
8.01564	1.0	standard
2.63211	0.0697654	standard
2.64093	0.137242	standard
2.64993	0.0986733	standard
2.65312	0.211773	standard
2.66186	0.398856	standard
2.67073	0.231155	standard
2.67411	0.231889	standard
2.68293	0.406436	standard
2.69162	0.217146	standard
2.69503	0.0962939	standard
2.70386	0.139405	standard
2.71253	0.0706328	standard
3.00078	0.235761	standard
3.0115	0.243692	standard
3.01833	0.30262	standard
3.02894	0.296591	standard
3.15433	0.307539	standard
3.15996	0.311808	standard
3.17186	0.268778	standard
3.17765	0.397146	standard
3.18662	0.282152	standard
3.19533	0.38499	standard
3.20411	0.205873	standard
3.21045	0.204635	standard
3.21928	0.379141	standard
3.22808	0.273595	standard
3.23678	0.160457	standard
3.24556	0.0808515	standard
4.45665	0.277426	standard
4.46229	0.291412	standard
4.46724	0.291411	standard
4.47288	0.277426	standard
7.05229	1.00127	standard
8.01559	1.00127	standard
2.63489	0.0751176	standard
2.64267	0.14727	standard
2.65059	0.103243	standard
2.65341	0.207972	standard
2.66126	0.383066	standard
2.6691	0.204426	standard
2.67574	0.205174	standard
2.68353	0.389926	standard
2.69132	0.207076	standard
2.69426	0.101204	standard
2.70217	0.147254	standard
2.70995	0.0756906	standard
3.00246	0.236949	standard
3.01199	0.244978	standard
3.01803	0.296916	standard
3.02755	0.290551	standard
3.15552	0.301002	standard
3.16056	0.304513	standard
3.17118	0.325785	standard
3.17615	0.27154	standard
3.17915	0.201872	standard
3.18702	0.274077	standard
3.19478	0.374144	standard
3.20252	0.19339	standard
3.21205	0.192145	standard
3.21983	0.364404	standard
3.22761	0.27154	standard
3.2354	0.168752	standard
3.24318	0.0855145	standard
4.45754	0.274929	standard
4.46259	0.289098	standard
4.46694	0.289097	standard
4.47199	0.274929	standard
7.05234	1.0	standard
8.01564	1.0	standard
2.63598	0.0779156	standard
2.64341	0.153072	standard
2.65087	0.104812	standard
2.65361	0.206136	standard
2.66101	0.381847	standard
2.6684	0.200152	standard
2.67644	0.200674	standard
2.68383	0.381835	standard
2.69123	0.205554	standard
2.69397	0.104235	standard
2.70143	0.15312	standard
2.70876	0.0785458	standard
3.00316	0.239132	standard
3.01219	0.247168	standard
3.01793	0.296648	standard
3.02686	0.290215	standard
3.15601	0.300649	standard
3.16075	0.303905	standard
3.17085	0.28001	standard
3.17553	0.268277	standard
3.17974	0.191849	standard
3.18715	0.274678	standard
3.19449	0.366573	standard
3.20182	0.190424	standard
3.21274	0.189417	standard
3.22008	0.365211	standard
3.22748	0.271884	standard
3.2348	0.173842	standard
3.24219	0.0881296	standard
4.45793	0.276056	standard
4.46269	0.290044	standard
4.46684	0.290044	standard
4.4716	0.276056	standard
7.05234	1.0	standard
8.01564	1.0	standard
2.63697	0.0806147	standard
2.644	0.158266	standard
2.65116	0.107963	standard
2.65371	0.204904	standard
2.66076	0.379042	standard
2.6678	0.196961	standard
2.67714	0.197664	standard
2.68407	0.379253	standard
2.69103	0.203987	standard
2.69369	0.105883	standard
2.70083	0.158275	standard
2.70777	0.0812109	standard
3.00385	0.241287	standard
3.01239	0.249389	standard
3.01783	0.296528	standard
3.02636	0.289925	standard
3.15651	0.300693	standard
3.16095	0.303751	standard
3.17051	0.265067	standard
3.175	0.278571	standard
3.18025	0.190351	standard
3.18725	0.274964	standard
3.19429	0.363303	standard
3.20123	0.18819	standard
3.21334	0.187144	standard
3.22033	0.361308	standard
3.22732	0.273258	standard
3.23431	0.178492	standard
3.2413	0.0905987	standard
4.45823	0.276816	standard
4.46279	0.290805	standard
4.46674	0.290804	standard
4.4713	0.276816	standard
7.05234	1.0	standard
8.01564	1.0	standard
2.63875	0.085663	standard
2.6451	0.167992	standard
2.65153	0.111538	standard
2.65391	0.20222	standard
2.66032	0.371989	standard
2.66671	0.19264	standard
2.67823	0.19319	standard
2.68457	0.373219	standard
2.69093	0.20187	standard
2.69331	0.111117	standard
2.69974	0.168002	standard
2.70609	0.086101	standard
3.00494	0.245369	standard
3.01268	0.253566	standard
3.01763	0.296793	standard
3.02537	0.289967	standard
3.1573	0.300557	standard
3.16135	0.303401	standard
3.17	0.261518	standard
3.17426	0.323703	standard
3.1811	0.19413	standard
3.18745	0.276295	standard
3.19384	0.356997	standard
3.20023	0.184592	standard
3.21433	0.183628	standard
3.22077	0.357124	standard
3.22712	0.275155	standard
3.23346	0.187678	standard
3.23981	0.0951259	standard
4.45883	0.278933	standard
4.46299	0.293334	standard
4.46655	0.293334	standard
4.47071	0.278933	standard
7.05234	1.0	standard
8.01564	1.0	standard
2.64133	0.0921472	standard
2.64668	0.180464	standard
2.6522	0.116826	standard
2.65421	0.194742	standard
2.65957	0.356525	standard
2.66503	0.183067	standard
2.67991	0.183639	standard
2.68526	0.356502	standard
2.69073	0.194181	standard
2.69273	0.116484	standard
2.69816	0.180516	standard
2.70361	0.0923428	standard
3.00653	0.247086	standard
3.01308	0.254986	standard
3.01734	0.291405	standard
3.02388	0.284619	standard
3.15849	0.29467	standard
3.16195	0.297244	standard
3.1692	0.259725	standard
3.17276	0.260112	standard
3.17702	0.111929	standard
3.18239	0.201089	standard
3.18774	0.273617	standard
3.19315	0.341811	standard
3.19855	0.17627	standard
3.21601	0.175574	standard
3.22142	0.341114	standard
3.22682	0.272955	standard
3.23217	0.19819	standard
3.23753	0.100583	standard
4.45972	0.277502	standard
4.46318	0.291201	standard
4.46625	0.29067	standard
4.46982	0.276755	standard
7.05229	1.00335	standard
8.01564	0.976057	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:

L-carnosine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help