Chroman-6-carboxylic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04856
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,11,12)
	Note 1	20,21?16,17

Sample description:

Compound	Type	Concentration
Chroman-6-carboxylic acid	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
14	2.005	-14.0	6.885	6.885	0	0	5.309	5.309	0
15	0	2.005	6.885	6.885	0	0	5.309	5.309	0
16	0	0	2.823	-14.0	0	0	0	0	0
17	0	0	0	2.823	0	0	0	0	0
18	0	0	0	0	7.62	8.174	0	0	1.247
19	0	0	0	0	0	6.827	0	0	0.616
20	0	0	0	0	0	0	4.241	-14.0	0
21	0	0	0	0	0	0	0	4.241	0
22	0	0	0	0	0	0	0	0	7.642

Spectra

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

PPM	Amplitude	Peak Type
1.98495	0.140569	standard
1.99406	0.340686	standard
1.9961	0.348959	standard
2.00522	0.576542	standard
2.01431	0.34908	standard
2.01635	0.341149	standard
2.02554	0.142075	standard
2.81189	0.507851	standard
2.82333	0.981167	standard
2.83481	0.503285	standard
4.2321	0.521438	standard
4.24094	1.00047	standard
4.24976	0.521191	standard
6.8199	0.443734	standard
6.83348	0.443735	standard
7.61434	0.367822	standard
7.628	0.383712	standard
7.64185	0.715493	standard
1.66989	0.063185	standard
1.70416	0.0727321	standard
1.85165	0.255397	standard
2.00057	0.479739	standard
2.14001	0.466159	standard
2.26665	0.179805	standard
2.28966	0.180635	standard
2.67087	0.609177	standard
2.82858	0.727447	standard
2.99247	0.248779	standard
3.0222	0.224024	standard
4.11645	0.574352	standard
4.24372	1.0	standard
4.37463	0.466982	standard
6.70891	0.35114	standard
6.82049	0.0947461	standard
6.9187	0.577275	standard
7.54229	0.557549	standard
7.63257	0.748728	standard
7.72136	0.412365	standard
1.80027	0.0855944	standard
1.89812	0.286008	standard
1.99978	0.494536	standard
2.10079	0.411332	standard
2.19434	0.162665	standard
2.7176	0.57646	standard
2.82854	0.800865	standard
2.94195	0.314199	standard
4.1555	0.561758	standard
4.24247	1.0	standard
4.33011	0.485819	standard
6.75093	0.381346	standard
6.8909	0.528301	standard
7.56534	0.499521	standard
7.64958	0.749386	standard
7.68308	0.497565	standard
1.84969	0.0976591	standard
1.92974	0.30132	standard
2.00079	0.522153	standard
2.08061	0.388778	standard
2.15053	0.159492	standard
2.74225	0.565254	standard
2.8272	0.865891	standard
2.91288	0.365107	standard
4.17617	0.551255	standard
4.24184	1.00001	standard
4.30772	0.494085	standard
6.77084	0.395254	standard
6.87607	0.505863	standard
7.57796	0.469144	standard
7.64909	0.791911	standard
1.86698	0.102646	standard
1.9396	0.312226	standard
2.00152	0.532944	standard
2.07356	0.380157	standard
2.13527	0.158445	standard
2.75074	0.560996	standard
2.82652	0.888292	standard
2.9027	0.382721	standard
4.18318	0.540739	standard
4.24165	1.00001	standard
4.30029	0.502577	standard
6.7773	0.400113	standard
6.871	0.496937	standard
7.5823	0.45898	standard
7.64895	0.825453	standard
1.88088	0.106508	standard
1.94683	0.316299	standard
2.00212	0.540731	standard
2.06755	0.375648	standard
2.12281	0.157557	standard
2.75761	0.55866	standard
2.82597	0.90538	standard
2.89455	0.397296	standard
4.18881	0.538687	standard
4.24151	1.0	standard
4.2943	0.504403	standard
6.7824	0.401336	standard
6.86686	0.492608	standard
7.58584	0.451611	standard
7.64898	0.872799	standard
1.9437	0.100567	standard
1.97135	0.251219	standard
1.97719	0.26666	standard
2.00448	0.450278	standard
2.03191	0.277928	standard
2.03785	0.282329	standard
2.06522	0.117186	standard
2.78963	0.425184	standard
2.82396	0.761396	standard
2.85834	0.361493	standard
4.21464	0.411276	standard
4.24106	0.789272	standard
4.26753	0.411112	standard
6.80485	0.299168	standard
6.84756	0.330561	standard
7.60258	0.321968	standard
7.64233	1.00002	standard
1.96436	0.132618	standard
1.98266	0.331955	standard
1.98674	0.344166	standard
2.00494	0.576763	standard
2.02315	0.351365	standard
2.02726	0.352505	standard
2.04543	0.146755	standard
2.80064	0.529961	standard
2.82355	0.977628	standard
2.84646	0.48134	standard
4.22334	0.521204	standard
4.24099	1.00001	standard
4.25864	0.520839	standard
6.81298	0.418593	standard
6.84001	0.446085	standard
7.60833	0.392627	standard
7.64084	0.860074	standard
1.97466	0.135086	standard
1.98836	0.334334	standard
1.99145	0.345318	standard
2.0051	0.577365	standard
2.01873	0.349601	standard
2.02184	0.344751	standard
2.03554	0.145501	standard
2.80624	0.51991	standard
2.82343	0.981019	standard
2.84062	0.489649	standard
4.22769	0.520947	standard
4.24095	1.00038	standard
4.25421	0.520956	standard
6.81643	0.429806	standard
6.83676	0.45131	standard
7.61135	0.381263	standard
7.63201	0.435877	standard
7.64153	0.753194	standard
1.98084	0.138338	standard
1.99175	0.33868	standard
1.99427	0.347078	standard
2.00517	0.579618	standard
2.01607	0.348142	standard
2.01856	0.340212	standard
2.02954	0.142217	standard
2.80961	0.507886	standard
2.82336	0.983835	standard
2.8371	0.501292	standard
4.23037	0.521199	standard
4.24095	1.00059	standard
4.25154	0.521203	standard
6.81851	0.436429	standard
6.83477	0.453962	standard
7.61309	0.378968	standard
7.62949	0.39423	standard
7.64174	0.728586	standard
1.98495	0.140553	standard
1.99406	0.340646	standard
1.9961	0.348917	standard
2.00522	0.57623	standard
2.01431	0.349036	standard
2.01635	0.341108	standard
2.02554	0.142058	standard
2.81189	0.507791	standard
2.82333	0.980842	standard
2.83481	0.503225	standard
4.2321	0.521386	standard
4.24094	1.00047	standard
4.24976	0.521138	standard
6.8199	0.443659	standard
6.83348	0.44366	standard
7.61434	0.367761	standard
7.628	0.383649	standard
7.64185	0.715375	standard
1.98787	0.140705	standard
1.99566	0.339086	standard
1.99746	0.34796	standard
2.00523	0.580448	standard
2.01303	0.347829	standard
2.01482	0.339033	standard
2.02262	0.140694	standard
2.81347	0.505425	standard
2.82328	0.98557	standard
2.83314	0.503498	standard
4.23338	0.521306	standard
4.2409	1.0	standard
4.24852	0.520466	standard
6.82089	0.447607	standard
6.83249	0.447607	standard
7.61518	0.366181	standard
7.62682	0.375605	standard
7.64185	0.71041	standard
1.98901	0.140098	standard
1.99632	0.340912	standard
1.99796	0.349147	standard
2.00524	0.578246	standard
2.01253	0.349148	standard
2.01416	0.340912	standard
2.02148	0.140097	standard
2.81417	0.505565	standard
2.82328	0.98555	standard
2.8325	0.505141	standard
4.23388	0.52128	standard
4.2409	1.0	standard
4.24803	0.520382	standard
6.82124	0.451233	standard
6.83214	0.451233	standard
7.6155	0.363768	standard
7.62644	0.371405	standard
7.64184	0.705404	standard
1.99005	0.140542	standard
1.99689	0.338876	standard
1.99847	0.347402	standard
2.00527	0.581143	standard
2.01207	0.348479	standard
2.01361	0.340655	standard
2.02044	0.140697	standard
2.81466	0.505104	standard
2.82328	0.985219	standard
2.8319	0.505104	standard
4.23427	0.520847	standard
4.2409	1.0	standard
4.24753	0.520848	standard
6.82164	0.446398	standard
6.83179	0.456029	standard
7.61582	0.362621	standard
7.62605	0.368765	standard
7.64197	0.710698	standard
1.99173	0.140444	standard
1.99785	0.342651	standard
1.99917	0.350398	standard
2.00529	0.579552	standard
2.01129	0.346124	standard
2.01273	0.337403	standard
2.01875	0.140714	standard
2.81565	0.505013	standard
2.82328	0.984396	standard
2.83091	0.505014	standard
4.23507	0.521393	standard
4.2409	1.0	standard
4.24684	0.520312	standard
6.82218	0.447605	standard
6.8312	0.447605	standard
7.61633	0.363842	standard
7.62537	0.367852	standard
7.64193	0.704933	standard
1.99242	0.14031	standard
1.99822	0.339446	standard
1.99954	0.348284	standard
2.00529	0.579932	standard
2.01099	0.34638	standard
2.01234	0.337771	standard
2.01806	0.140666	standard
2.81605	0.504991	standard
2.82328	0.98484	standard
2.83052	0.504992	standard
4.23536	0.521364	standard
4.2409	1.0	standard
4.24654	0.520228	standard
6.82243	0.454915	standard
6.831	0.443256	standard
7.61652	0.36636	standard
7.62521	0.359514	standard
7.64192	0.711132	standard
1.99312	0.140498	standard
1.99859	0.341095	standard
1.99981	0.348761	standard
2.00529	0.579879	standard
2.01072	0.349196	standard
2.01194	0.340768	standard
2.01747	0.140257	standard
2.81639	0.505864	standard
2.82328	0.983444	standard
2.83017	0.505865	standard
4.23566	0.521529	standard
4.2409	1.0	standard
4.24625	0.520323	standard
6.82263	0.451164	standard
6.83075	0.451164	standard
7.61677	0.358659	standard
7.62491	0.361447	standard
7.64191	0.693639	standard
1.99594	0.140896	standard
2.00013	0.342278	standard
2.00106	0.350181	standard
2.00529	0.576463	standard
2.00946	0.344995	standard
2.01046	0.337435	standard
2.01465	0.140798	standard
2.81798	0.50575	standard
2.82328	0.982358	standard
2.82858	0.50575	standard
4.23685	0.52108	standard
4.2409	1.0	standard
4.24496	0.52108	standard
6.82357	0.444928	standard
6.82986	0.460297	standard
7.6176	0.356948	standard
7.62385	0.357728	standard
7.64199	0.690974	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Chroman-6-carboxylic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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