D-3-Phenyllactic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01626
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
	Note 1
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
D-3-Phenyllactic acid	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	16	17	18	19	20
13	7.362	4.202	4.56	0	0	0	0	0
14	0	7.282	0	18.554	0	0	0	0
15	0	0	7.282	0	19.419	0	0	0
16	0	0	0	7.321	0	0	0	0
17	0	0	0	0	7.321	0	0	0
18	0	0	0	0	0	2.868	-14.104	0
19	0	0	0	0	0	0	3.091	0
20	0	0	0	0	0	0	0	4.249

Spectra

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

PPM	Amplitude	Peak Type
2.84478	0.196814	standard
2.86082	0.204218	standard
2.87297	0.237167	standard
2.88893	0.231233	standard
3.07358	0.241831	standard
3.08211	0.243524	standard
3.10188	0.208728	standard
3.11034	0.206436	standard
4.23667	0.264132	standard
4.2453	0.278965	standard
4.25257	0.278965	standard
4.26121	0.264131	standard
7.25197	0.106547	standard
7.25893	0.113643	standard
7.28965	0.542934	standard
7.29685	0.676459	standard
7.31021	1.00002	standard
7.34803	0.228746	standard
7.35559	0.251192	standard
7.36299	0.321846	standard
-0.980117	0.00246312	standard
2.49279	0.0143411	standard
2.59942	0.00316213	standard
2.69761	0.0172271	standard
2.85155	0.0634801	standard
2.90481	0.0703041	standard
2.95867	0.0752991	standard
3.00569	0.0669581	standard
3.05518	0.0980701	standard
3.31267	0.0166221	standard
3.41552	0.0155531	standard
4.09561	0.104653	standard
4.20349	0.110354	standard
4.29439	0.110343	standard
4.40226	0.104612	standard
7.31317	1.0	standard
-0.990234	0.00196113	standard
2.6322	0.018858	standard
2.70237	0.00285113	standard
2.76784	0.0212411	standard
2.8696	0.0572644	standard
2.99239	0.100844	standard
3.05964	0.0623011	standard
3.22439	0.0209531	standard
3.29343	0.0200491	standard
3.38864	0.00298712	standard
4.14674	0.115794	standard
4.21864	0.122175	standard
4.27924	0.122172	standard
4.35115	0.115783	standard
7.31163	1.0	standard
-0.9579	0.00132013	standard
2.69841	0.0295464	standard
2.75078	0.00311712	standard
2.79977	0.0323664	standard
2.87607	0.0732292	standard
2.9775	0.100891	standard
3.00501	0.0875932	standard
3.06058	0.076501	standard
3.18377	0.032316	standard
3.2358	0.0312734	standard
3.29769	0.00281613	standard
4.17228	0.125646	standard
4.22621	0.132621	standard
4.27166	0.132619	standard
4.3256	0.125639	standard
7.30972	1.0	standard
-0.989937	0.000840125	standard
2.71973	0.0413286	standard
2.76645	0.00367613	standard
2.80972	0.0449051	standard
2.87749	0.09519	standard
2.9657	0.104406	standard
3.0131	0.103882	standard
3.06153	0.0989001	standard
3.17098	0.04501	standard
3.21727	0.0437071	standard
3.26952	0.00298013	standard
4.1808	0.129804	standard
4.22874	0.137039	standard
4.26914	0.137037	standard
4.31708	0.129796	standard
7.30891	1.0	standard
-0.957701	9.125e-06	standard
2.73646	0.0659041	standard
2.7785	0.00503	standard
2.81736	0.0711612	standard
2.87835	0.14267	standard
2.95749	0.14764	standard
3.01921	0.151146	standard
3.06257	0.147812	standard
3.16107	0.0715511	standard
3.20281	0.069662	standard
3.2474	0.00356312	standard
4.18761	0.132748	standard
4.23076	0.140194	standard
4.26712	0.140191	standard
4.31026	0.132737	standard
7.30821	1.0	standard
2.80692	0.0977015	standard
2.84715	0.102552	standard
2.87764	0.148098	standard
2.91737	0.145542	standard
3.05056	0.151849	standard
3.07201	0.152471	standard
3.12127	0.104346	standard
3.1423	0.102739	standard
4.21827	0.151598	standard
4.23985	0.160111	standard
4.25803	0.160111	standard
4.2796	0.151597	standard
7.19794	0.020948	standard
7.30457	1.0	standard
7.35761	0.219891	standard
7.40157	0.041157	standard
2.82842	0.138226	standard
2.85518	0.14408	standard
2.87551	0.184607	standard
2.90205	0.180616	standard
3.06289	0.188715	standard
3.07714	0.189819	standard
3.10998	0.14703	standard
3.12405	0.145148	standard
4.22849	0.197473	standard
4.24288	0.208563	standard
4.255	0.208563	standard
4.26938	0.197472	standard
7.22929	0.045186	standard
7.30593	1.0	standard
7.36004	0.279773	standard
2.83871	0.176472	standard
2.85876	0.183332	standard
2.87406	0.220978	standard
2.89399	0.215794	standard
3.06954	0.22562	standard
3.08021	0.227117	standard
3.10479	0.187394	standard
3.11536	0.185196	standard
4.2336	0.242352	standard
4.24439	0.255963	standard
4.25348	0.255962	standard
4.26427	0.242352	standard
7.24328	0.0757542	standard
7.25155	0.0804125	standard
7.29025	0.507861	standard
7.29885	0.760048	standard
7.30888	1.00007	standard
7.35484	0.354699	standard
7.36355	0.28666	standard
2.84478	0.197091	standard
2.86082	0.204495	standard
2.87297	0.237481	standard
2.88893	0.231548	standard
3.07358	0.242161	standard
3.08211	0.243854	standard
3.10188	0.209019	standard
3.11034	0.206727	standard
4.23667	0.264498	standard
4.2453	0.279352	standard
4.25257	0.279352	standard
4.2612	0.264498	standard
7.25197	0.106665	standard
7.25895	0.113634	standard
7.28965	0.543588	standard
7.29685	0.677184	standard
7.31022	1.0	standard
7.34801	0.229239	standard
7.35559	0.251371	standard
7.36299	0.322246	standard
-0.993805	1.125e-06	standard
2.8487	0.210461	standard
2.86205	0.218069	standard
2.87222	0.247062	standard
2.88552	0.240729	standard
3.07638	0.251835	standard
3.08348	0.253684	standard
3.0999	0.223084	standard
3.10696	0.22071	standard
4.23872	0.278236	standard
4.24591	0.293862	standard
4.25197	0.293862	standard
4.25916	0.278236	standard
7.25768	0.133583	standard
7.26374	0.143472	standard
7.28915	0.549499	standard
7.29531	0.644477	standard
7.3113	1.00003	standard
7.34271	0.242136	standard
7.35667	0.240348	standard
7.36274	0.340353	standard
7.36848	0.18805	standard
2.85154	0.222047	standard
2.86298	0.229923	standard
2.87168	0.255896	standard
2.88308	0.249164	standard
3.07837	0.260687	standard
3.08446	0.262629	standard
3.09862	0.2352	standard
3.10467	0.232792	standard
4.24018	0.290463	standard
4.24634	0.306778	standard
4.25153	0.306778	standard
4.2577	0.290463	standard
7.26167	0.158832	standard
7.26696	0.170702	standard
7.28863	0.55119	standard
7.2941	0.627853	standard
7.31219	1.00004	standard
7.33917	0.279886	standard
7.35728	0.239149	standard
7.36266	0.355578	standard
7.36791	0.196888	standard
2.85261	0.226546	standard
2.86329	0.234405	standard
2.87147	0.259063	standard
2.88211	0.252275	standard
3.07927	0.263998	standard
3.08495	0.266037	standard
3.09803	0.240028	standard
3.10368	0.237539	standard
4.24076	0.29512	standard
4.24651	0.311696	standard
4.25136	0.311696	standard
4.25711	0.29512	standard
7.26318	0.169485	standard
7.26825	0.182815	standard
7.2884	0.551272	standard
7.29352	0.620337	standard
7.31259	1.00003	standard
7.33778	0.299156	standard
7.35755	0.239177	standard
7.36263	0.363877	standard
7.36759	0.199952	standard
2.85354	0.232001	standard
2.86355	0.24001	standard
2.8712	0.263606	standard
2.88118	0.256622	standard
3.07995	0.268543	standard
3.08527	0.270606	standard
3.09761	0.24571	standard
3.1029	0.243224	standard
4.24127	0.301127	standard
4.24666	0.318045	standard
4.25121	0.318045	standard
4.2566	0.301127	standard
7.26456	0.179502	standard
7.26933	0.196906	standard
7.28819	0.554021	standard
7.29303	0.616585	standard
7.31296	1.00041	standard
7.33659	0.319486	standard
7.35778	0.242087	standard
7.36261	0.370701	standard
7.36732	0.204068	standard
2.85519	0.240264	standard
2.86409	0.248506	standard
2.87086	0.2701	standard
2.87974	0.262803	standard
3.08113	0.275039	standard
3.08586	0.277197	standard
3.09681	0.254406	standard
3.10152	0.25186	standard
4.24212	0.309967	standard
4.24692	0.327369	standard
4.25096	0.327369	standard
4.25575	0.309967	standard
7.26679	0.201185	standard
7.27107	0.21892	standard
7.28777	0.553393	standard
7.29218	0.606543	standard
7.31362	1.00012	standard
7.33467	0.355528	standard
7.35822	0.245703	standard
7.36257	0.382344	standard
7.36686	0.209713	standard
2.85582	0.244278	standard
2.86425	0.252527	standard
2.8707	0.273292	standard
2.87911	0.265939	standard
3.08166	0.278334	standard
3.08614	0.280517	standard
3.09654	0.25861	standard
3.101	0.256048	standard
4.24248	0.314368	standard
4.24702	0.332017	standard
4.25085	0.332017	standard
4.25539	0.314367	standard
7.26769	0.209684	standard
7.27181	0.229616	standard
7.28759	0.552772	standard
7.29179	0.603674	standard
7.3139	1.00002	standard
7.33383	0.37343	standard
7.35837	0.247646	standard
7.36256	0.387901	standard
7.36663	0.212038	standard
2.85643	0.247131	standard
2.86443	0.255301	standard
2.87061	0.275231	standard
2.8786	0.267909	standard
3.08216	0.280427	standard
3.08642	0.282665	standard
3.09625	0.261661	standard
3.10049	0.259062	standard
4.2428	0.317338	standard
4.24712	0.335148	standard
4.25075	0.335148	standard
4.25507	0.317338	standard
7.26851	0.219665	standard
7.2724	0.238405	standard
7.28741	0.551558	standard
7.2914	0.598384	standard
7.31417	1.00013	standard
7.33314	0.387099	standard
7.35856	0.249198	standard
7.36255	0.392642	standard
7.36645	0.213774	standard
2.85749	0.253333	standard
2.86476	0.261638	standard
2.87038	0.280144	standard
2.87764	0.272626	standard
3.08295	0.285384	standard
3.08682	0.287702	standard
3.09575	0.26819	standard
3.09961	0.265547	standard
4.24336	0.32403	standard
4.24728	0.342229	standard
4.25059	0.342229	standard
4.25451	0.32403	standard
7.26988	0.233989	standard
7.27346	0.256176	standard
7.28707	0.550923	standard
7.29071	0.591458	standard
7.31469	1.00002	standard
7.33193	0.415442	standard
7.35889	0.255155	standard
7.36252	0.398173	standard
7.36615	0.218177	standard
2.85914	0.266537	standard
2.86529	0.275538	standard
2.86995	0.291887	standard
2.87609	0.283611	standard
3.08414	0.296814	standard
3.08742	0.299208	standard
3.09506	0.281917	standard
3.09832	0.279251	standard
4.24422	0.33881	standard
4.24754	0.357866	standard
4.25033	0.357866	standard
4.25365	0.33881	standard
7.27194	0.265455	standard
7.27507	0.287085	standard
7.28654	0.554403	standard
7.28968	0.588359	standard
7.31553	1.00118	standard
7.3301	0.482945	standard
7.35935	0.261718	standard
7.36249	0.417767	standard
7.36561	0.232007	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

D-3-Phenyllactic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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