(S)-4-BENZYL-2-OXAZOLIDINONE

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.09692
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m1/s1
	Note 1	19,20 or 21,22 missing (satuated?)

Sample description:

Compound	Type	Concentration
(S)-4-BENZYL-2-OXAZOLIDINONE	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	17	18	19	20	21	22	23
14	7.335	7.577	7.577	1.352	1.352	0	0	0	0	0
15	0	7.396	1.5	7.577	1.879	0	0	0	0	0
16	0	0	7.396	1.879	7.577	0	0	0	0	0
17	0	0	0	7.315	1.5	0	0	0	0	0
18	0	0	0	0	7.315	0	0	0	0	0
19	0	0	0	0	0	2.876	-13.962	0	0	5.544
20	0	0	0	0	0	0	2.943	0	0	5.544
21	0	0	0	0	0	0	0	4.5	-14.0	5.544
22	0	0	0	0	0	0	0	0	4.5	5.544
23	0	0	0	0	0	0	0	0	0	4.268

Spectra

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

PPM	Amplitude	Peak Type
2.85736	0.165818	standard
2.86657	0.169607	standard
2.88062	0.324281	standard
2.88988	0.322943	standard
2.92878	0.323228	standard
2.93798	0.324497	standard
2.95198	0.169469	standard
2.96119	0.166007	standard
4.24908	0.0653948	standard
4.25827	0.238969	standard
4.26749	0.363776	standard
4.2767	0.257185	standard
4.28589	0.075269	standard
4.49552	1.00003	standard
4.50473	0.929014	standard
7.30835	0.447123	standard
7.32123	0.713172	standard
7.33405	0.334439	standard
7.34653	0.23558	standard
7.38386	0.404888	standard
7.39601	0.492078	standard
7.39876	0.498683	standard
7.40829	0.178321	standard
7.41098	0.18731	standard
2.84282	0.182214	standard
2.96849	0.229222	standard
3.19811	0.00697613	standard
3.9789	0.0137311	standard
4.13403	0.0339491	standard
4.25335	0.0616561	standard
4.37029	0.106016	standard
4.45688	0.355319	standard
4.54858	0.105339	standard
7.35134	1.0	standard
2.62898	0.00453213	standard
2.72003	0.00820312	standard
2.86418	0.221023	standard
2.94991	0.281001	standard
3.1011	0.00897312	standard
3.1866	0.00544413	standard
4.07571	0.0159901	standard
4.16855	0.0441041	standard
4.25995	0.074479	standard
4.34311	0.0873376	standard
4.46501	0.368201	standard
4.54067	0.138366	standard
7.35111	1.0	standard
2.69474	0.00801825	standard
2.76248	0.0116601	standard
2.87704	0.247004	standard
2.94079	0.310991	standard
3.05538	0.0117771	standard
3.12154	0.00906625	standard
4.12444	0.020321	standard
4.19268	0.062498	standard
4.26203	0.100442	standard
4.32773	0.0986024	standard
4.39145	0.0585481	standard
4.47137	0.434963	standard
4.53428	0.203948	standard
7.17915	0.0134601	standard
7.35074	1.0	standard
7.55586	0.0100401	standard
2.71676	0.0107701	standard
2.77736	0.0149251	standard
2.87385	0.261115	standard
2.88448	0.264618	standard
2.93655	0.3198	standard
3.04055	0.014975	standard
3.09981	0.0119973	standard
4.14063	0.023636	standard
4.20132	0.075323	standard
4.26266	0.119941	standard
4.32202	0.111335	standard
4.37965	0.0577851	standard
4.47389	0.490443	standard
4.53182	0.253661	standard
7.19631	0.0195361	standard
7.35062	1.0	standard
7.51638	0.0166471	standard
2.73441	0.0144031	standard
2.78919	0.019186	standard
2.875	0.28281	standard
2.88905	0.29054	standard
2.93054	0.331726	standard
2.93997	0.324067	standard
3.0289	0.0191533	standard
3.08242	0.015869	standard
4.15347	0.0277465	standard
4.20822	0.0908589	standard
4.2633	0.144071	standard
4.31727	0.128246	standard
4.36974	0.0605181	standard
4.47602	0.560846	standard
4.52931	0.314572	standard
7.21178	0.0252582	standard
7.35199	1.0	standard
7.47701	0.0328242	standard
7.502	0.0208521	standard
2.8119	0.0685513	standard
2.83962	0.0748725	standard
2.88171	0.406098	standard
2.90929	0.785752	standard
2.93642	0.413788	standard
2.97891	0.0743595	standard
3.00621	0.0702116	standard
4.2113	0.0573066	standard
4.23877	0.201739	standard
4.26634	0.320258	standard
4.29382	0.249415	standard
4.32122	0.0834911	standard
4.48705	1.00004	standard
4.51461	0.783697	standard
7.30305	0.362447	standard
7.33358	0.989095	standard
7.35123	0.547989	standard
7.36777	0.841219	standard
7.41106	0.254987	standard
7.43311	0.104612	standard
2.83578	0.105	standard
2.85424	0.110105	standard
2.88232	0.374463	standard
2.90078	0.384845	standard
2.9178	0.385395	standard
2.93614	0.374162	standard
2.96432	0.109652	standard
2.98265	0.105503	standard
4.23029	0.0597031	standard
4.24865	0.219631	standard
4.26706	0.344206	standard
4.28545	0.254404	standard
4.3038	0.0792535	standard
4.49118	1.00006	standard
4.50958	0.855901	standard
7.30447	0.399565	standard
7.33057	0.807026	standard
7.34946	0.32919	standard
7.35422	0.28639	standard
7.37346	0.511431	standard
7.39478	0.373401	standard
7.40292	0.43181	standard
7.42127	0.136697	standard
2.84691	0.132062	standard
2.86077	0.136491	standard
2.88181	0.352388	standard
2.89563	0.353038	standard
2.92293	0.353364	standard
2.93669	0.352302	standard
2.95783	0.136244	standard
2.9716	0.132454	standard
4.23969	0.0624478	standard
4.2535	0.230172	standard
4.2673	0.35387	standard
4.28113	0.255547	standard
4.29489	0.0771994	standard
4.49333	1.0	standard
4.50714	0.893164	standard
7.30549	0.406656	standard
7.30649	0.407005	standard
7.31023	0.370145	standard
7.31386	0.33398	standard
7.32429	0.696954	standard
7.33248	0.413496	standard
7.34759	0.25781	standard
7.35107	0.261894	standard
7.37917	0.441279	standard
7.39547	0.419945	standard
7.40046	0.477566	standard
7.41464	0.156032	standard
7.41708	0.150925	standard
2.8533	0.151215	standard
2.86434	0.155179	standard
2.88117	0.335757	standard
2.89226	0.334648	standard
2.9263	0.334877	standard
2.93739	0.335499	standard
2.95426	0.15503	standard
2.96525	0.151489	standard
4.24533	0.0640426	standard
4.25637	0.235219	standard
4.26744	0.360322	standard
4.27848	0.255971	standard
4.28955	0.075789	standard
4.49463	1.00002	standard
4.50567	0.913131	standard
7.30706	0.42871	standard
7.32198	0.685992	standard
7.3336	0.349531	standard
7.34606	0.225602	standard
7.34843	0.247986	standard
7.38171	0.413782	standard
7.39596	0.459929	standard
7.39941	0.489452	standard
7.4108	0.168629	standard
7.41352	0.16924	standard
2.85736	0.165817	standard
2.86657	0.169606	standard
2.88062	0.324282	standard
2.88988	0.322944	standard
2.92878	0.323229	standard
2.93798	0.324498	standard
2.95198	0.169468	standard
2.96119	0.166006	standard
4.24908	0.0653948	standard
4.25827	0.238969	standard
4.26749	0.363776	standard
4.2767	0.257186	standard
4.28589	0.0752697	standard
4.49552	1.00003	standard
4.50473	0.929014	standard
7.30835	0.447126	standard
7.32123	0.713178	standard
7.33405	0.33444	standard
7.34653	0.235582	standard
7.38386	0.404893	standard
7.39601	0.492081	standard
7.39876	0.498685	standard
7.40829	0.178322	standard
7.41098	0.187311	standard
2.86014	0.176498	standard
2.86806	0.18008	standard
2.88017	0.315505	standard
2.88799	0.313687	standard
2.93056	0.313589	standard
2.93848	0.315175	standard
2.95049	0.180008	standard
2.95841	0.17665	standard
4.25175	0.066152	standard
4.25966	0.242081	standard
4.26755	0.365793	standard
4.27546	0.25699	standard
4.28332	0.0747429	standard
4.49617	1.00082	standard
4.50403	0.93614	standard
7.30926	0.45926	standard
7.32051	0.65013	standard
7.33435	0.330423	standard
7.34507	0.229235	standard
7.38542	0.391194	standard
7.39597	0.509579	standard
7.39836	0.503744	standard
7.40651	0.186743	standard
7.40895	0.204094	standard
2.86133	0.181344	standard
2.86866	0.184891	standard
2.87987	0.311898	standard
2.8873	0.309951	standard
2.93135	0.310325	standard
2.93868	0.31201	standard
2.9499	0.184641	standard
2.95732	0.181306	standard
4.25284	0.066725	standard
4.26016	0.243048	standard
4.26758	0.368228	standard
4.27491	0.258108	standard
4.28233	0.0744558	standard
4.49636	1.00097	standard
4.50379	0.943381	standard
7.30967	0.464795	standard
7.32011	0.618703	standard
7.33448	0.329887	standard
7.3445	0.224498	standard
7.38606	0.38643	standard
7.39598	0.519185	standard
7.39817	0.50867	standard
7.40581	0.189693	standard
7.40816	0.212088	standard
2.86222	0.185168	standard
2.86915	0.188668	standard
2.87967	0.308525	standard
2.88661	0.306526	standard
2.93195	0.306634	standard
2.93888	0.308414	standard
2.9494	0.188558	standard
2.95633	0.185276	standard
4.25373	0.0668661	standard
4.26065	0.243725	standard
4.26758	0.368419	standard
4.27452	0.25766	standard
4.28144	0.0743088	standard
4.49665	1.00117	standard
4.50349	0.94703	standard
7.31006	0.47424	standard
7.31974	0.607749	standard
7.33457	0.328162	standard
7.34397	0.222599	standard
7.38668	0.384138	standard
7.3959	0.523057	standard
7.39805	0.50914	standard
7.40511	0.192299	standard
7.40745	0.215904	standard
2.86381	0.19226	standard
2.87	0.195284	standard
2.87938	0.30346	standard
2.88551	0.301384	standard
2.93314	0.301481	standard
2.93928	0.303409	standard
2.94861	0.195709	standard
2.95475	0.192463	standard
4.25532	0.0675993	standard
4.26144	0.245429	standard
4.26758	0.369783	standard
4.27372	0.257913	standard
4.27985	0.074242	standard
4.49696	1.00145	standard
4.50309	0.953125	standard
7.31063	0.479285	standard
7.31933	0.597931	standard
7.32632	0.160256	standard
7.33477	0.328289	standard
7.34309	0.216142	standard
7.38765	0.381545	standard
7.39594	0.533973	standard
7.39778	0.518273	standard
7.40412	0.199575	standard
7.40621	0.231611	standard
2.8645	0.195409	standard
2.87034	0.198802	standard
2.87918	0.301261	standard
2.88502	0.299112	standard
2.93353	0.299179	standard
2.93937	0.301123	standard
2.94831	0.198811	standard
2.95405	0.195687	standard
4.25591	0.0677241	standard
4.26177	0.24672	standard
4.26758	0.370229	standard
4.27343	0.257854	standard
4.27926	0.0740911	standard
4.49716	1.00163	standard
4.503	0.955736	standard
7.31084	0.485301	standard
7.31913	0.593213	standard
7.32685	0.154723	standard
7.33479	0.33109	standard
7.3427	0.214073	standard
7.38807	0.381218	standard
7.38953	0.299353	standard
7.3959	0.533864	standard
7.39771	0.516864	standard
7.40376	0.201289	standard
7.40567	0.239907	standard
2.8651	0.198175	standard
2.87064	0.201495	standard
2.87908	0.299212	standard
2.88462	0.297055	standard
2.93403	0.297133	standard
2.93957	0.299152	standard
2.94801	0.201633	standard
2.95346	0.198489	standard
4.2565	0.0679675	standard
4.26206	0.247235	standard
4.26762	0.372154	standard
4.27313	0.257993	standard
4.27867	0.0740666	standard
4.49725	1.00182	standard
4.5028	0.958145	standard
7.31102	0.48797	standard
7.31892	0.593834	standard
7.32732	0.151763	standard
7.3349	0.331569	standard
7.34235	0.214666	standard
7.38847	0.375998	standard
7.38982	0.298872	standard
7.39591	0.539226	standard
7.39766	0.520175	standard
7.40336	0.205011	standard
7.40517	0.24128	standard
2.86767	0.211206	standard
2.87193	0.214431	standard
2.87838	0.290931	standard
2.88264	0.288601	standard
2.93601	0.288644	standard
2.94027	0.290886	standard
2.94672	0.214386	standard
2.95098	0.211252	standard
4.25907	0.0715048	standard
4.26335	0.254912	standard
4.26762	0.375195	standard
4.27187	0.25504	standard
4.27609	0.0717317	standard
4.4979	1.00003	standard
4.50215	0.982992	standard
7.31196	0.503015	standard
7.31804	0.587216	standard
7.32921	0.149913	standard
7.33499	0.338471	standard
7.34084	0.203423	standard
7.39018	0.372992	standard
7.3914	0.283188	standard
7.39595	0.548169	standard
7.39729	0.528745	standard
7.40165	0.216033	standard
7.40311	0.262967	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(S)-4-BENZYL-2-OXAZOLIDINONE

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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