R-(+)-2-Pyrrolidinone-5-carboxylate

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01307
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
	Note 1	Copied from spin matrix of bmse000483
	Note 2	483 already fitted. Had to optimize the chemical shift and some coupling.
	Note 3	Oscar Li

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14
10	2.023	-13.203	11.613	5.07	5.923
11	0	2.5	7.472	9.51	9.232
12	0	0	2.395	-17.219	0
13	0	0	0	2.393	0
14	0	0	0	0	4.169

Spectra

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

PPM	Amplitude	Peak Type
1.97841	0.00486812	standard
1.99305	0.0810121	standard
2.00286	0.0983674	standard
2.00657	0.171626	standard
2.01631	0.19814	standard
2.02028	0.121226	standard
2.02439	0.124392	standard
2.02711	0.144282	standard
2.02958	0.18427	standard
2.0372	0.127131	standard
2.03897	0.13386	standard
2.04173	0.122525	standard
2.05175	0.0998689	standard
2.06828	0.00484819	standard
2.36375	0.013337	standard
2.37983	0.597335	standard
2.39399	1.00035	standard
2.40757	0.76642	standard
2.42294	0.0174951	standard
2.46914	0.125832	standard
2.48176	0.128592	standard
2.48447	0.212651	standard
2.49055	0.123235	standard
2.49709	0.178506	standard
2.49964	0.13122	standard
2.50535	0.220293	standard
2.51237	0.0840767	standard
2.5196	0.184451	standard
2.534	0.0677758	standard
4.15608	0.344222	standard
4.16603	0.361382	standard
4.17136	0.362509	standard
4.18119	0.343728	standard
1.36564	0.00641412	standard
1.53733	0.0117161	standard
1.56828	0.0131391	standard
1.59942	0.0111111	standard
1.71155	0.035442	standard
1.75113	0.043735	standard
1.7971	0.0256731	standard
1.86465	0.0578061	standard
1.91116	0.0872271	standard
1.92832	0.0855371	standard
1.9681	0.0768293	standard
2.04194	0.203701	standard
2.26844	0.887392	standard
2.32694	0.655036	standard
2.40387	1.0	standard
2.5873	0.185838	standard
2.66389	0.0924431	standard
2.76437	0.0737693	standard
2.8454	0.0391891	standard
2.93179	0.0120791	standard
3.11816	0.00954913	standard
3.82239	0.0185061	standard
3.89102	0.0332453	standard
3.99049	0.121657	standard
4.03633	0.144976	standard
4.11603	0.169295	standard
4.15059	0.204595	standard
4.21328	0.217813	standard
4.22488	0.218317	standard
4.26743	0.164576	standard
4.36259	0.111989	standard
4.52066	0.0123711	standard
4.63671	0.00568412	standard
1.59694	0.00939125	standard
1.6387	0.00636312	standard
1.70838	0.013385	standard
1.73997	0.0109261	standard
1.78113	0.0218383	standard
1.83188	0.057172	standard
1.87413	0.056977	standard
1.95925	0.14171	standard
2.05555	0.17778	standard
2.13306	0.0963542	standard
2.16918	0.148492	standard
2.24671	0.34577	standard
2.28789	0.5604	standard
2.38922	1.0	standard
2.46624	0.526694	standard
2.53622	0.171384	standard
2.59292	0.119553	standard
2.65972	0.0403811	standard
2.70252	0.06423	standard
2.71259	0.0630681	standard
2.7847	0.0236613	standard
2.94578	0.00712213	standard
3.93169	0.0125521	standard
3.97761	0.0283083	standard
4.04616	0.131222	standard
4.07337	0.133731	standard
4.08954	0.142575	standard
4.14291	0.175133	standard
4.19784	0.268005	standard
4.22138	0.19905	standard
4.29828	0.128246	standard
4.43665	0.00979812	standard
4.46601	0.00782213	standard
1.70909	0.015361	standard
1.73898	0.0106143	standard
1.7875	0.0202701	standard
1.8841	0.0912047	standard
1.90116	0.0888143	standard
1.92631	0.0860892	standard
1.9599	0.141345	standard
1.98603	0.179577	standard
2.04705	0.182036	standard
2.05226	0.181289	standard
2.10326	0.0807371	standard
2.14068	0.161605	standard
2.15304	0.16483	standard
2.21018	0.143477	standard
2.30383	0.619713	standard
2.34129	0.28933	standard
2.39204	1.0	standard
2.43051	0.453564	standard
2.45452	0.820164	standard
2.53479	0.113171	standard
2.56391	0.176793	standard
2.65715	0.128132	standard
2.70535	0.0193432	standard
2.74321	0.0308431	standard
4.0275	0.0364914	standard
4.0791	0.220661	standard
4.12588	0.160573	standard
4.14792	0.164709	standard
4.16252	0.152052	standard
4.18966	0.42921	standard
4.21559	0.225564	standard
4.2654	0.176074	standard
4.38393	0.015726	standard
1.74579	0.016657	standard
1.76963	0.0115731	standard
1.81237	0.0211452	standard
1.90363	0.120294	standard
1.91366	0.112423	standard
1.94158	0.0964421	standard
1.96576	0.13721	standard
1.99009	0.186913	standard
2.01751	0.104061	standard
2.05054	0.238364	standard
2.07309	0.105095	standard
2.11402	0.116127	standard
2.13925	0.156704	standard
2.16405	0.0995961	standard
2.20057	0.130266	standard
2.30041	0.497585	standard
2.30649	0.504483	standard
2.35334	0.153443	standard
2.39148	1.0	standard
2.41099	0.536381	standard
2.43097	0.512731	standard
2.45468	0.773241	standard
2.46541	0.784766	standard
2.52942	0.110247	standard
2.55542	0.188818	standard
2.63975	0.129119	standard
2.70923	0.0334166	standard
2.73352	0.0167162	standard
4.04374	0.0381921	standard
4.08633	0.212159	standard
4.09751	0.210698	standard
4.14865	0.22367	standard
4.18833	0.481214	standard
4.21198	0.227295	standard
4.25445	0.183408	standard
4.36064	0.01663	standard
1.77501	0.0182311	standard
1.79269	0.012632	standard
1.83119	0.0220961	standard
1.92521	0.142792	standard
1.95357	0.115307	standard
1.96472	0.122274	standard
1.97381	0.127578	standard
1.99364	0.19429	standard
2.00847	0.12152	standard
2.0309	0.115621	standard
2.05382	0.225918	standard
2.07525	0.128994	standard
2.11002	0.131682	standard
2.14058	0.159147	standard
2.19067	0.117485	standard
2.22794	0.0434402	standard
2.32128	0.544864	standard
2.39297	1.0	standard
2.41768	0.547171	standard
2.43606	0.674542	standard
2.45842	0.8118	standard
2.48658	0.254367	standard
2.52465	0.110543	standard
2.54883	0.203999	standard
2.59406	0.0468255	standard
2.62524	0.131181	standard
2.6964	0.0429456	standard
4.05662	0.038739	standard
4.10269	0.26709	standard
4.15307	0.259176	standard
4.18687	0.507908	standard
4.20543	0.215177	standard
4.24573	0.192237	standard
4.34123	0.0165922	standard
1.88269	0.0127573	standard
1.89909	0.00762216	standard
1.94819	0.0706481	standard
1.97107	0.138153	standard
1.97968	0.115677	standard
1.99438	0.138418	standard
2.00375	0.193601	standard
2.01159	0.227227	standard
2.02307	0.127815	standard
2.04106	0.236426	standard
2.05068	0.143914	standard
2.06768	0.212884	standard
2.10044	0.142247	standard
2.12987	0.0138768	standard
2.13836	0.016527	standard
2.147	0.0242154	standard
2.15705	0.0129979	standard
2.21552	0.010904	standard
2.35302	0.551875	standard
2.39258	1.0	standard
2.40858	0.246712	standard
2.42525	0.892902	standard
2.43013	0.983689	standard
2.44468	0.212445	standard
2.46502	0.26791	standard
2.4767	0.206404	standard
2.49101	0.167574	standard
2.52043	0.274345	standard
2.54444	0.0652006	standard
2.55953	0.160547	standard
2.60302	0.0595022	standard
4.10866	0.0214201	standard
4.1321	0.39659	standard
4.16127	0.27562	standard
4.16745	0.249789	standard
4.17614	0.45514	standard
4.19522	0.16024	standard
4.20656	0.242577	standard
4.25974	0.01088	standard
1.96628	0.0803581	standard
1.98415	0.106847	standard
1.99038	0.164095	standard
2.00552	0.148545	standard
2.00958	0.20802	standard
2.01658	0.150126	standard
2.02472	0.211706	standard
2.03561	0.212296	standard
2.04704	0.134019	standard
2.05593	0.193543	standard
2.07794	0.12789	standard
2.09405	0.0115736	standard
2.1133	0.00677792	standard
2.13733	0.00565038	standard
2.33751	0.0162621	standard
2.36581	0.588018	standard
2.39344	1.00003	standard
2.41917	0.92723	standard
2.44434	0.227771	standard
2.46317	0.138202	standard
2.47224	0.211921	standard
2.48261	0.180337	standard
2.49407	0.143576	standard
2.51258	0.244783	standard
2.52707	0.0768722	standard
2.53928	0.177731	standard
2.56851	0.064715	standard
4.14388	0.390812	standard
4.16427	0.352133	standard
4.17396	0.418765	standard
4.19315	0.331067	standard
1.95691	0.00524667	standard
1.97887	0.082765	standard
1.99322	0.102187	standard
1.99842	0.175493	standard
2.01294	0.206729	standard
2.01858	0.136219	standard
2.02525	0.153093	standard
2.02686	0.158893	standard
2.03263	0.195264	standard
2.04277	0.1297	standard
2.04708	0.149335	standard
2.04978	0.148887	standard
2.06524	0.114462	standard
2.07603	0.00961378	standard
2.09089	0.00601015	standard
2.34785	0.0139413	standard
2.3514	0.015642	standard
2.3727	0.593581	standard
2.39378	1.00007	standard
2.41369	0.86424	standard
2.43587	0.0192982	standard
2.45565	0.171906	standard
2.47245	0.128514	standard
2.47783	0.197922	standard
2.48646	0.146676	standard
2.49573	0.156275	standard
2.50185	0.132058	standard
2.50883	0.233577	standard
2.51942	0.0815366	standard
2.52927	0.181544	standard
2.55126	0.0665898	standard
4.14995	0.372809	standard
4.16502	0.377734	standard
4.17271	0.394957	standard
4.18725	0.359215	standard
1.96969	0.00502096	standard
1.9872	0.0819574	standard
1.99891	0.0998999	standard
2.00335	0.175091	standard
2.01498	0.20094	standard
2.01958	0.127757	standard
2.02468	0.132668	standard
2.0273	0.147227	standard
2.0308	0.184844	standard
2.03954	0.127174	standard
2.04224	0.1384	standard
2.04505	0.132385	standard
2.05731	0.105319	standard
2.06517	0.00904108	standard
2.0774	0.00503513	standard
2.35736	0.012388	standard
2.37698	0.592144	standard
2.3939	1.00042	standard
2.41011	0.802904	standard
2.42821	0.0179632	standard
2.46349	0.141754	standard
2.47794	0.126007	standard
2.48183	0.207453	standard
2.48886	0.131742	standard
2.49656	0.169511	standard
2.50031	0.129136	standard
2.50667	0.224355	standard
2.51515	0.0829093	standard
2.52345	0.183141	standard
2.54094	0.0670478	standard
4.15362	0.355169	standard
4.16559	0.369564	standard
4.17187	0.374779	standard
4.18367	0.350467	standard
1.97831	0.00485213	standard
1.99305	0.0810101	standard
2.00286	0.0983724	standard
2.00657	0.171627	standard
2.01631	0.198149	standard
2.02028	0.121237	standard
2.02439	0.124405	standard
2.02711	0.1443	standard
2.02958	0.18428	standard
2.0372	0.127191	standard
2.03897	0.133887	standard
2.04173	0.122538	standard
2.05175	0.0998719	standard
2.06828	0.004849	standard
2.36371	0.0132731	standard
2.36517	0.012374	standard
2.3798	0.592409	standard
2.39399	1.00035	standard
2.40759	0.766149	standard
2.42294	0.017515	standard
2.46914	0.125858	standard
2.48164	0.126522	standard
2.48448	0.21188	standard
2.49055	0.123207	standard
2.49709	0.178502	standard
2.49964	0.131229	standard
2.50534	0.220305	standard
2.51237	0.0840766	standard
2.5196	0.184456	standard
2.534	0.0677728	standard
4.15605	0.345031	standard
4.16603	0.361357	standard
4.17136	0.362504	standard
4.18119	0.343723	standard
1.98465	0.0047468	standard
1.99721	0.0800448	standard
2.00572	0.0966693	standard
2.00896	0.168181	standard
2.01726	0.195045	standard
2.02068	0.117904	standard
2.02427	0.120574	standard
2.02676	0.143872	standard
2.02861	0.17856	standard
2.03529	0.123253	standard
2.0368	0.129566	standard
2.03917	0.117889	standard
2.04779	0.0958238	standard
2.06184	0.00469702	standard
2.3681	0.0129016	standard
2.38188	0.595287	standard
2.39402	1.00057	standard
2.40573	0.733554	standard
2.41925	0.0144202	standard
2.47331	0.11564	standard
2.48436	0.128595	standard
2.48645	0.210381	standard
2.49185	0.117307	standard
2.4974	0.179884	standard
2.49942	0.131196	standard
2.50443	0.216228	standard
2.51049	0.0845372	standard
2.51681	0.185553	standard
2.52914	0.0682587	standard
4.15784	0.336349	standard
4.16638	0.353543	standard
4.17096	0.354294	standard
4.17943	0.335318	standard
1.98713	0.004694	standard
1.9989	0.0796568	standard
2.0068	0.0959034	standard
2.00985	0.166632	standard
2.01766	0.193556	standard
2.02089	0.116776	standard
2.02415	0.118857	standard
2.02656	0.141515	standard
2.02829	0.178304	standard
2.03451	0.123497	standard
2.03578	0.128188	standard
2.03819	0.114061	standard
2.0462	0.0941818	standard
2.05927	0.004636	standard
2.36988	0.0130409	standard
2.3827	0.593073	standard
2.39404	1.00004	standard
2.40499	0.719667	standard
2.41757	0.0142409	standard
2.47499	0.111947	standard
2.48553	0.131615	standard
2.48724	0.208092	standard
2.49234	0.114929	standard
2.49756	0.180821	standard
2.49929	0.133017	standard
2.50402	0.208099	standard
2.5098	0.0847541	standard
2.5156	0.18955	standard
2.52716	0.0684127	standard
4.15858	0.333582	standard
4.16647	0.349355	standard
4.17082	0.349402	standard
4.17869	0.333044	standard
1.98931	0.00468269	standard
2.00039	0.0798757	standard
2.00778	0.0958779	standard
2.01069	0.166693	standard
2.01796	0.19481	standard
2.02098	0.116215	standard
2.02415	0.119337	standard
2.0265	0.143912	standard
2.02798	0.177033	standard
2.03394	0.125969	standard
2.03496	0.129771	standard
2.03731	0.11134	standard
2.04471	0.0919429	standard
2.05699	0.00460211	standard
2.37141	0.0132467	standard
2.38342	0.592502	standard
2.39403	1.0004	standard
2.40429	0.713021	standard
2.41609	0.0141961	standard
2.47658	0.109545	standard
2.48641	0.131119	standard
2.48799	0.207663	standard
2.49284	0.113607	standard
2.49776	0.182646	standard
2.49926	0.135724	standard
2.50382	0.210181	standard
2.5091	0.0856627	standard
2.51471	0.188508	standard
2.52547	0.0691057	standard
4.15918	0.332811	standard
4.16662	0.349537	standard
4.17067	0.349591	standard
4.17806	0.332041	standard
1.99298	0.00443301	standard
2.00287	0.0798057	standard
2.00947	0.0960785	standard
2.01203	0.164168	standard
2.01857	0.193079	standard
2.02118	0.115856	standard
2.02405	0.118761	standard
2.02602	0.139857	standard
2.02747	0.174162	standard
2.0327	0.122126	standard
2.0337	0.125742	standard
2.03573	0.109906	standard
2.04243	0.0903487	standard
2.05322	0.0047189	standard
2.37398	0.0136242	standard
2.38458	0.604238	standard
2.39405	1.00001	standard
2.40323	0.697446	standard
2.41362	0.01452	standard
2.47906	0.105069	standard
2.48924	0.205913	standard
2.49364	0.111142	standard
2.49796	0.18371	standard
2.50329	0.211284	standard
2.50811	0.0864713	standard
2.51302	0.187638	standard
2.5226	0.0698857	standard
4.16027	0.33006	standard
4.16682	0.346116	standard
4.17047	0.346111	standard
4.17702	0.330061	standard
1.99456	0.004454	standard
2.00396	0.0802958	standard
2.01015	0.0961688	standard
2.01263	0.164077	standard
2.01877	0.194223	standard
2.02128	0.115861	standard
2.02393	0.117625	standard
2.02597	0.140233	standard
2.02723	0.178528	standard
2.03217	0.11915	standard
2.03324	0.124434	standard
2.03503	0.111074	standard
2.04134	0.0903138	standard
2.05164	0.00469688	standard
2.37502	0.0138295	standard
2.38508	0.605444	standard
2.39404	1.00014	standard
2.40275	0.69104	standard
2.41264	0.0146933	standard
2.48015	0.103874	standard
2.48978	0.20505	standard
2.49393	0.110603	standard
2.49812	0.18582	standard
2.50308	0.214163	standard
2.50761	0.0873072	standard
2.51239	0.197151	standard
2.52141	0.0706317	standard
4.16066	0.330654	standard
4.16692	0.346824	standard
4.17037	0.346896	standard
4.17658	0.329567	standard
1.99595	0.00439681	standard
2.00485	0.0792496	standard
2.01085	0.0958378	standard
2.01312	0.1615	standard
2.01901	0.188239	standard
2.02138	0.114365	standard
2.02393	0.11595	standard
2.02589	0.13956	standard
2.02703	0.175078	standard
2.03183	0.122297	standard
2.0326	0.126018	standard
2.03444	0.108098	standard
2.04045	0.0886797	standard
2.05015	0.00462403	standard
2.376	0.0138431	standard
2.38557	0.595605	standard
2.39404	1.0001	standard
2.40231	0.676911	standard
2.41175	0.014589	standard
2.48114	0.10111	standard
2.49028	0.201722	standard
2.49423	0.108412	standard
2.49822	0.184608	standard
2.50287	0.20779	standard
2.50722	0.0865067	standard
2.51171	0.191822	standard
2.52041	0.0700607	standard
4.16106	0.32569	standard
4.16702	0.341865	standard
4.17027	0.341936	standard
4.17618	0.324491	standard
1.99842	0.00471673	standard
2.00654	0.0806538	standard
2.01194	0.0974673	standard
2.01401	0.164311	standard
2.01929	0.194641	standard
2.02159	0.115047	standard
2.02383	0.118267	standard
2.02554	0.140074	standard
2.02663	0.173561	standard
2.03097	0.119214	standard
2.03185	0.123776	standard
2.03345	0.109147	standard
2.03886	0.0892888	standard
2.04767	0.00464793	standard
2.37763	0.0144664	standard
2.38632	0.614726	standard
2.39403	1.00036	standard
2.40159	0.673735	standard
2.41007	0.0153005	standard
2.41729	0.00664464	standard
2.48283	0.100215	standard
2.49107	0.204467	standard
2.49473	0.108628	standard
2.49831	0.186998	standard
2.50268	0.212471	standard
2.50662	0.0884977	standard
2.51071	0.19864	standard
2.51853	0.0718677	standard
4.16175	0.329478	standard
4.16712	0.345269	standard
4.17013	0.343531	standard
4.17554	0.329366	standard
2.00209	0.00462454	standard
2.00901	0.0803506	standard
2.01361	0.0965967	standard
2.0154	0.159874	standard
2.0199	0.188394	standard
2.02179	0.114183	standard
2.02372	0.11579	standard
2.0261	0.173028	standard
2.02977	0.11788	standard
2.03046	0.121551	standard
2.03188	0.106235	standard
2.03648	0.0875837	standard
2.0439	0.00435913	standard
2.3802	0.0152325	standard
2.38751	0.607897	standard
2.39406	1.00003	standard
2.40045	0.632987	standard
2.40771	0.0157801	standard
2.41377	0.00705895	standard
2.48541	0.0960966	standard
2.49246	0.199078	standard
2.49552	0.105902	standard
2.4986	0.185372	standard
2.50219	0.214636	standard
2.50553	0.0890415	standard
2.50911	0.196385	standard
2.51565	0.0726557	standard
4.16284	0.326125	standard
4.16736	0.339806	standard
4.16988	0.342021	standard
4.17445	0.32597	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

R-(+)-2-Pyrrolidinone-5-carboxylate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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