3-Ureidopropionic acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.00432
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
	Note 1	H peaks are fitted. RMSD too high due to additional peaks on the N and O fitted but with a different peak width.
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
3-ureidopropionic acid	Solute	Saturated1
DMSO	Solvent	100%
TMS	Reference	0.01%

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14	15	16	17
10	2.327	-14.216	6.545	6.545	0	0	0	0
11	0	2.327	6.545	6.545	0	0	0	0
12	0	0	3.152	-12.37	0	0	0	0
13	0	0	0	3.152	0	0	0	0
14	0	0	0	0	5.478	0	0	0
15	0	0	0	0	0	5.478	0	0
16	0	0	0	0	0	0	5.975	0
17	0	0	0	0	0	0	0	3.344

Spectra

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

PPM	Amplitude	Peak Type
2.31058	0.51512	standard
2.32693	1.00007	standard
2.34323	0.531929	standard
3.12902	0.28471	standard
3.14478	0.718344	standard
3.16021	0.711238	standard
3.176	0.276005	standard
3.34445	0.187105	standard
5.47815	0.726374	standard
5.96211	0.157355	standard
5.97547	0.256503	standard
5.98883	0.157332	standard
2.15987	0.41568	standard
2.31949	1.0	standard
2.47095	0.717593	standard
2.94026	0.43127	standard
3.08517	0.920673	standard
3.23824	0.853135	standard
3.38874	0.438504	standard
5.47835	0.928015	standard
5.83517	0.244531	standard
5.97453	0.347457	standard
6.10764	0.21352	standard
2.21277	0.455225	standard
2.32113	1.0	standard
2.42768	0.631985	standard
3.00473	0.363813	standard
3.10618	0.827098	standard
3.2103	0.784861	standard
3.3171	0.440159	standard
5.47818	0.827724	standard
5.88536	0.19294	standard
5.97527	0.30016	standard
6.06429	0.185194	standard
2.24206	0.470874	standard
2.32333	1.0	standard
2.40419	0.594234	standard
3.03967	0.334454	standard
3.11698	0.783333	standard
3.19479	0.747845	standard
3.27471	0.364021	standard
3.33389	0.227246	standard
5.47817	0.781874	standard
5.90832	0.175752	standard
5.97542	0.280183	standard
6.04213	0.172716	standard
2.25172	0.476606	standard
2.32405	1.0	standard
2.39608	0.583725	standard
3.05161	0.325654	standard
3.12067	0.770438	standard
3.18971	0.737809	standard
3.26046	0.335496	standard
3.34103	0.21481	standard
5.47816	0.770174	standard
5.91591	0.171569	standard
5.97544	0.275094	standard
6.03479	0.169478	standard
2.25948	0.481484	standard
2.32459	1.00001	standard
2.38956	0.575583	standard
3.06131	0.319598	standard
3.12363	0.762098	standard
3.18568	0.731172	standard
3.24917	0.316267	standard
3.34272	0.207927	standard
5.47816	0.76105	standard
5.92191	0.16849	standard
5.97544	0.271201	standard
6.02888	0.166988	standard
2.29382	0.500658	standard
2.32647	1.00004	standard
2.35905	0.545169	standard
3.10603	0.294878	standard
3.13748	0.729	standard
3.16838	0.709633	standard
3.20004	0.274358	standard
3.34441	0.190189	standard
5.47815	0.730548	standard
5.94874	0.158857	standard
5.97547	0.258418	standard
6.00219	0.158678	standard
2.30504	0.507165	standard
2.32681	1.0	standard
2.34852	0.537141	standard
3.12129	0.287884	standard
3.14232	0.72043	standard
3.1629	0.707884	standard
3.184	0.272389	standard
3.34444	0.187305	standard
5.47815	0.725093	standard
5.95765	0.157222	standard
5.97547	0.256158	standard
5.99329	0.157169	standard
2.31058	0.515131	standard
2.32693	1.00007	standard
2.34323	0.531945	standard
3.12902	0.284721	standard
3.14478	0.718602	standard
3.16021	0.711487	standard
3.176	0.276014	standard
3.34445	0.187102	standard
5.47815	0.726358	standard
5.96211	0.157352	standard
5.97547	0.256498	standard
5.98884	0.157329	standard
2.31395	0.516807	standard
2.327	1.0	standard
2.34006	0.525513	standard
3.13362	0.280479	standard
3.14626	0.713687	standard
3.1586	0.709893	standard
3.17125	0.275697	standard
3.34445	0.185606	standard
5.47815	0.721552	standard
5.96478	0.156248	standard
5.97547	0.254755	standard
5.98617	0.156237	standard
2.31612	0.521266	standard
2.327	1.0	standard
2.33788	0.521266	standard
3.13675	0.277802	standard
3.14729	0.711645	standard
3.15758	0.711702	standard
3.16811	0.277996	standard
3.34446	0.185561	standard
5.47815	0.721953	standard
5.96656	0.156303	standard
5.97547	0.254874	standard
5.98438	0.156296	standard
2.31765	0.521169	standard
2.32705	1.00074	standard
2.33635	0.521858	standard
3.13897	0.277989	standard
3.14798	0.714213	standard
3.15679	0.709921	standard
3.16584	0.277347	standard
3.34446	0.185336	standard
5.47815	0.721442	standard
5.96784	0.156174	standard
5.97547	0.254682	standard
5.98311	0.15617	standard
2.31835	0.52166	standard
2.32705	1.00085	standard
2.33576	0.521659	standard
3.13984	0.277818	standard
3.14827	0.711746	standard
3.1565	0.711776	standard
3.16492	0.277917	standard
3.34446	0.185306	standard
5.47815	0.721463	standard
5.96835	0.156172	standard
5.97547	0.254685	standard
5.9826	0.156169	standard
2.31884	0.522474	standard
2.32705	1.00096	standard
2.33516	0.523268	standard
3.14067	0.27865	standard
3.14853	0.717094	standard
3.15624	0.707423	standard
3.16419	0.27827	standard
3.34446	0.185522	standard
5.47815	0.722417	standard
5.96879	0.156373	standard
5.97547	0.255018	standard
5.98216	0.15637	standard
2.31978	0.522285	standard
2.32705	1.00122	standard
2.33427	0.5221	standard
3.14196	0.277982	standard
3.14896	0.715563	standard
3.15581	0.710231	standard
3.16285	0.278088	standard
3.34446	0.185329	standard
5.47815	0.72185	standard
5.96953	0.156244	standard
5.97547	0.254814	standard
5.98141	0.156242	standard
2.32018	0.522598	standard
2.32705	1.00136	standard
2.33393	0.522598	standard
3.14248	0.278174	standard
3.14913	0.711876	standard
3.15563	0.711891	standard
3.16229	0.278223	standard
3.34446	0.185377	standard
5.47815	0.722109	standard
5.96985	0.156298	standard
5.97547	0.254904	standard
5.9811	0.156296	standard
2.32052	0.521984	standard
2.32705	1.0015	standard
2.33358	0.521984	standard
3.14298	0.277862	standard
3.1493	0.712189	standard
3.15547	0.712202	standard
3.16179	0.277904	standard
3.34446	0.185405	standard
5.47815	0.722282	standard
5.97013	0.156332	standard
5.97547	0.254964	standard
5.98082	0.156331	standard
2.32112	0.522151	standard
2.32705	1.00181	standard
2.33299	0.522151	standard
3.14383	0.277936	standard
3.14958	0.71246	standard
3.15519	0.712469	standard
3.16093	0.277967	standard
3.34446	0.185488	standard
5.47815	0.72271	standard
5.97062	0.156421	standard
5.97547	0.255113	standard
5.98033	0.15642	standard
2.32206	0.524084	standard
2.32705	1.0025	standard
2.33205	0.524084	standard
3.14512	0.277848	standard
3.15001	0.70927	standard
3.15475	0.717251	standard
3.15959	0.278884	standard
3.34446	0.185643	standard
5.47815	0.723465	standard
5.97136	0.156577	standard
5.97547	0.255378	standard
5.97958	0.156577	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Ureidopropionic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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