Dl-Indole-3-lactic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01090
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
	Note 1	16,18?17,19

Sample description:

Compound	Type	Concentration
dl-Indole-3-lactic acid	Solute	SaturatedmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	17	16	18	19	22	20	21	23
17	7.158	7.509	1.495	7.55	0	0	0	0
16	0	7.236	7.834	1.502	0	0	0	0
18	0	0	7.495	0	0	0	0	0
19	0	0	0	7.741	0	0	0	0
22	0	0	0	0	7.245	0	0	0
20	0	0	0	0	0	3.062	-14.334	7.514
21	0	0	0	0	0	0	3.25	4.252
23	0	0	0	0	0	0	0	4.33

Spectra

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

PPM	Amplitude	Peak Type
3.03941	0.203119	standard
3.05437	0.215529	standard
3.06802	0.280203	standard
3.08306	0.271358	standard
3.23305	0.29425	standard
3.24125	0.298609	standard
3.26167	0.225132	standard
3.26999	0.219411	standard
4.31899	0.268146	standard
4.32751	0.311931	standard
4.33352	0.311928	standard
4.34205	0.268145	standard
7.14228	0.175865	standard
7.15677	0.384717	standard
7.17138	0.256071	standard
7.22132	0.252687	standard
7.2377	0.513929	standard
7.24516	1.0	standard
7.48748	0.406732	standard
7.50272	0.36749	standard
7.73348	0.40038	standard
7.74805	0.380732	standard
-0.986168	3.125e-06	standard
2.68492	0.0275691	standard
3.04625	0.305245	standard
3.11955	0.361212	standard
3.22298	0.589759	standard
3.46799	0.0467491	standard
3.58563	0.0264621	standard
4.19538	0.200188	standard
4.32199	0.219454	standard
4.48351	0.134806	standard
7.25126	1.0	standard
7.40483	0.493655	standard
7.53086	0.25277	standard
7.64718	0.327765	standard
7.73608	0.246941	standard
7.85674	0.149479	standard
-0.919713	1.125e-06	standard
2.82417	0.0409441	standard
2.94513	0.052301	standard
3.06315	0.266979	standard
3.17569	0.469196	standard
3.22085	0.387141	standard
3.38616	0.0571381	standard
3.46264	0.0395251	standard
4.23817	0.18956	standard
4.31947	0.215217	standard
4.34778	0.208531	standard
4.43075	0.145689	standard
7.24585	1.0	standard
7.43326	0.320006	standard
7.58879	0.157667	standard
7.67486	0.250033	standard
7.73896	0.217786	standard
7.81682	0.161647	standard
-0.958594	1.125e-06	standard
2.89093	0.0571871	standard
2.98178	0.0687161	standard
3.06994	0.262548	standard
3.16335	0.529497	standard
3.22326	0.332504	standard
3.34629	0.0731072	standard
3.40218	0.057703	standard
4.26055	0.196932	standard
4.31931	0.224798	standard
4.34556	0.217951	standard
4.40493	0.161676	standard
7.14767	0.359852	standard
7.19258	0.463252	standard
7.243	1.0	standard
7.44773	0.295929	standard
7.52471	0.176935	standard
7.55754	0.158733	standard
7.69117	0.247191	standard
7.71952	0.224778	standard
7.75656	0.19613	standard
7.79622	0.183847	standard
-0.974365	1.125e-06	standard
2.91257	0.0666121	standard
2.99354	0.078866	standard
3.07156	0.268471	standard
3.15683	0.421486	standard
3.2237	0.330385	standard
3.33353	0.083167	standard
3.38253	0.068422	standard
4.2681	0.205554	standard
4.31956	0.235065	standard
4.34445	0.228065	standard
4.39646	0.172806	standard
7.07401	0.0851473	standard
7.15257	0.376234	standard
7.19277	0.476181	standard
7.24365	1.0	standard
7.45263	0.302666	standard
7.52514	0.188092	standard
7.54852	0.172846	standard
7.69664	0.257829	standard
7.71892	0.239696	standard
7.7641	0.207225	standard
7.78927	0.199441	standard
-0.989838	1.125e-06	standard
2.92944	0.0754481	standard
3.00256	0.088349	standard
3.07265	0.272316	standard
3.14621	0.357183	standard
3.17926	0.344514	standard
3.22432	0.328708	standard
3.32354	0.092532	standard
3.36724	0.0786611	standard
4.27417	0.212561	standard
4.31998	0.243155	standard
4.34351	0.236212	standard
4.38964	0.181725	standard
7.08115	0.0891893	standard
7.15707	0.372213	standard
7.19322	0.486312	standard
7.24441	1.0	standard
7.45672	0.310841	standard
7.52407	0.199867	standard
7.70113	0.269101	standard
7.71882	0.254338	standard
7.7645	0.220034	standard
7.78371	0.213283	standard
3.00121	0.127592	standard
3.03845	0.143601	standard
3.07273	0.262104	standard
3.10979	0.273899	standard
3.21069	0.285056	standard
3.23161	0.295528	standard
3.28224	0.147367	standard
3.3031	0.137841	standard
4.30204	0.226673	standard
4.32375	0.263559	standard
4.33788	0.258623	standard
4.35977	0.215728	standard
7.11875	0.117068	standard
7.15457	0.304413	standard
7.19485	0.409043	standard
7.24443	1.00001	standard
7.47699	0.341097	standard
7.51344	0.268774	standard
7.72425	0.316976	standard
7.75752	0.289593	standard
3.02298	0.168005	standard
3.04787	0.178822	standard
3.07071	0.272452	standard
3.09553	0.271675	standard
3.22265	0.292788	standard
3.23638	0.297618	standard
3.27038	0.187311	standard
3.28413	0.180322	standard
4.3114	0.24659	standard
4.32568	0.28693	standard
4.33552	0.283058	standard
4.34995	0.245722	standard
7.13173	0.144456	standard
7.1557	0.346431	standard
7.1795	0.271841	standard
7.21293	0.264282	standard
7.24464	1.00001	standard
7.48297	0.379967	standard
7.50781	0.322925	standard
7.72909	0.367004	standard
7.7527	0.338931	standard
3.03337	0.191816	standard
3.05211	0.204062	standard
3.06912	0.283432	standard
3.08781	0.275704	standard
3.22903	0.297968	standard
3.23932	0.302544	standard
3.26489	0.213612	standard
3.27509	0.207442	standard
4.31617	0.263356	standard
4.32688	0.306773	standard
4.33436	0.307107	standard
4.34496	0.263982	standard
7.13835	0.164503	standard
7.15639	0.375995	standard
7.17448	0.263953	standard
7.21807	0.259584	standard
7.24501	1.0001	standard
7.48571	0.403966	standard
7.50472	0.353831	standard
7.73176	0.390535	standard
7.74987	0.370839	standard
3.03941	0.203015	standard
3.05447	0.21565	standard
3.06802	0.280345	standard
3.08306	0.271371	standard
3.23305	0.29424	standard
3.24125	0.298608	standard
3.26168	0.225667	standard
3.26988	0.219995	standard
4.31899	0.268134	standard
4.32751	0.3119	standard
4.33352	0.311897	standard
4.34205	0.268133	standard
7.14228	0.175769	standard
7.15679	0.386315	standard
7.17138	0.256074	standard
7.22132	0.252643	standard
7.2377	0.513828	standard
7.24516	1.0	standard
7.48748	0.406695	standard
7.50272	0.367467	standard
7.73348	0.400346	standard
7.74805	0.380703	standard
3.04336	0.204202	standard
3.05595	0.216634	standard
3.06723	0.269871	standard
3.07969	0.260477	standard
3.2358	0.28226	standard
3.24266	0.28642	standard
3.25967	0.226612	standard
3.26654	0.221391	standard
4.32094	0.263358	standard
4.32796	0.304979	standard
4.33308	0.304978	standard
4.3401	0.263358	standard
7.1449	0.176836	standard
7.15702	0.379025	standard
7.16919	0.241865	standard
7.22354	0.241322	standard
7.2366	0.459855	standard
7.24526	1.0	standard
7.48867	0.396765	standard
7.50141	0.362922	standard
7.73459	0.389514	standard
7.74688	0.375049	standard
3.04624	0.199892	standard
3.05694	0.211681	standard
3.06663	0.255548	standard
3.07732	0.246198	standard
3.23786	0.267647	standard
3.24367	0.271521	standard
3.25826	0.221298	standard
3.26419	0.216493	standard
4.3223	0.252747	standard
4.32833	0.292969	standard
4.3327	0.292968	standard
4.33874	0.252748	standard
7.14669	0.176559	standard
7.15714	0.366277	standard
7.16766	0.22381	standard
7.22524	0.224074	standard
7.23621	0.421339	standard
7.24525	1.00002	standard
7.48955	0.380476	standard
7.50045	0.352436	standard
7.73546	0.368305	standard
7.74595	0.363003	standard
3.04732	0.198914	standard
3.05733	0.210404	standard
3.06643	0.250928	standard
3.07643	0.24166	standard
3.23865	0.262762	standard
3.24407	0.266543	standard
3.25777	0.220841	standard
3.2632	0.216276	standard
4.32278	0.24868	standard
4.32854	0.290109	standard
4.33249	0.290109	standard
4.33826	0.248679	standard
7.14743	0.177021	standard
7.1572	0.365208	standard
7.167	0.220973	standard
7.22587	0.220733	standard
7.23609	0.406291	standard
7.24519	1.0002	standard
7.4899	0.372268	standard
7.5001	0.34659	standard
7.7358	0.361164	standard
7.74565	0.366733	standard
3.04831	0.199254	standard
3.05763	0.210688	standard
3.06613	0.248321	standard
3.07554	0.238904	standard
3.23933	0.259286	standard
3.24448	0.263079	standard
3.25726	0.220544	standard
3.26241	0.21601	standard
4.32327	0.247594	standard
4.32862	0.287479	standard
4.33242	0.287478	standard
4.33777	0.247594	standard
7.14806	0.176393	standard
7.15724	0.36177	standard
7.16645	0.217148	standard
7.2264	0.219524	standard
7.236	0.402136	standard
7.24515	1.0	standard
7.49018	0.373635	standard
7.49975	0.343661	standard
7.73608	0.363264	standard
7.7453	0.36326	standard
3.0499	0.204592	standard
3.05822	0.216035	standard
3.06584	0.250273	standard
3.07415	0.240682	standard
3.24051	0.261174	standard
3.24509	0.264997	standard
3.25646	0.226509	standard
3.26104	0.222019	standard
4.32404	0.251599	standard
4.32879	0.291224	standard
4.33225	0.291981	standard
4.33688	0.252962	standard
7.14912	0.180738	standard
7.15731	0.370908	standard
7.16548	0.21765	standard
7.22747	0.216343	standard
7.23587	0.399441	standard
7.24508	1.00017	standard
7.49067	0.377533	standard
7.49924	0.355617	standard
7.73657	0.368264	standard
7.74482	0.368262	standard
3.05059	0.210169	standard
3.05842	0.22178	standard
3.06564	0.254737	standard
3.07356	0.244836	standard
3.2411	0.266491	standard
3.24539	0.270372	standard
3.25616	0.233008	standard
3.26045	0.228485	standard
4.32444	0.257812	standard
4.32889	0.298106	standard
4.33215	0.298106	standard
4.3366	0.257812	standard
7.14965	0.186395	standard
7.15733	0.376338	standard
7.16504	0.221893	standard
7.2278	0.223589	standard
7.23579	0.405023	standard
7.24506	1.0	standard
7.49091	0.386186	standard
7.499	0.364923	standard
7.73681	0.377351	standard
7.74458	0.377349	standard
3.05118	0.217306	standard
3.05871	0.229813	standard
3.06544	0.262208	standard
3.07296	0.251527	standard
3.24149	0.273353	standard
3.24559	0.277329	standard
3.25586	0.240762	standard
3.25996	0.236161	standard
4.32473	0.265414	standard
4.32898	0.307599	standard
4.33205	0.307598	standard
4.33631	0.265414	standard
7.14998	0.193222	standard
7.15734	0.389409	standard
7.16471	0.228191	standard
7.22823	0.23043	standard
7.23579	0.408587	standard
7.24506	1.0	standard
7.49112	0.391239	standard
7.49875	0.378497	standard
7.73702	0.382753	standard
7.74436	0.382751	standard
3.05217	0.229022	standard
3.05901	0.241566	standard
3.06524	0.272498	standard
3.07207	0.261623	standard
3.24228	0.284536	standard
3.24599	0.288656	standard
3.25536	0.253808	standard
3.25907	0.249099	standard
4.32521	0.278024	standard
4.32907	0.322154	standard
4.33186	0.322154	standard
4.33572	0.278024	standard
7.15072	0.202379	standard
7.15738	0.404607	standard
7.16407	0.235327	standard
7.22886	0.236821	standard
7.23575	0.427169	standard
7.2451	1.00056	standard
7.49144	0.422849	standard
7.49841	0.39386	standard
7.73733	0.414334	standard
7.74407	0.409814	standard
3.05376	0.242229	standard
3.0596	0.255525	standard
3.06485	0.283262	standard
3.07059	0.271587	standard
3.24356	0.295274	standard
3.2467	0.299666	standard
3.25455	0.268769	standard
3.2577	0.263844	standard
4.32609	0.291425	standard
4.32936	0.338943	standard
4.33167	0.338943	standard
4.33494	0.291425	standard
7.15178	0.213349	standard
7.15743	0.433343	standard
7.16309	0.242378	standard
7.22984	0.24939	standard
7.23567	0.438998	standard
7.24514	1.00012	standard
7.49199	0.429948	standard
7.49789	0.423434	standard
7.73788	0.423503	standard
7.7435	0.423502	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Dl-Indole-3-lactic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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