Sulfanilic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00971
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
	Note 1	12,13?14,15

Sample description:

Compound	Type	Concentration
sulfanilic 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

	14	12	13	15
14	6.853	8.611	0	2.381
12	0	7.584	2.381	0
13	0	0	7.584	8.611
15	0	0	0	6.853

Spectra

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

PPM	Amplitude	Peak Type
6.83864	0.135987	standard
6.84436	0.984797	standard
6.84758	0.381557	standard
6.85838	0.383844	standard
6.86159	1.00011	standard
6.86734	0.146833	standard
7.56941	0.145718	standard
7.57523	0.999944	standard
7.57832	0.389156	standard
7.58934	0.389385	standard
7.59239	0.986264	standard
7.59822	0.134314	standard
-0.976844	1.4125e-05	standard
6.66581	0.083273	standard
6.7292	0.558604	standard
6.77192	0.232807	standard
6.90553	0.347661	standard
6.94568	1.0	standard
7.01156	0.173213	standard
7.42519	0.173213	standard
7.49107	1.0	standard
7.53123	0.347661	standard
7.66484	0.232807	standard
7.70756	0.558604	standard
7.77094	0.083273	standard
-0.98101	7.125e-06	standard
6.72867	0.0963451	standard
6.77419	0.683148	standard
6.80161	0.277843	standard
6.8915	0.363658	standard
6.91793	1.0	standard
6.9642	0.159341	standard
7.47255	0.159341	standard
7.51882	1.0	standard
7.54526	0.363658	standard
7.63514	0.277843	standard
7.66256	0.683148	standard
7.70808	0.0963451	standard
-0.919812	4.125e-06	standard
6.76028	0.104679	standard
6.79525	0.751041	standard
6.81558	0.301802	standard
6.88325	0.370273	standard
6.90298	0.999767	standard
6.93837	0.153275	standard
7.4985	0.153487	standard
7.53381	1.0	standard
7.55348	0.370699	standard
7.62117	0.30181	standard
7.6415	0.751045	standard
7.67648	0.104681	standard
-0.837487	3.125e-06	standard
6.77086	0.107936	standard
6.80211	0.775378	standard
6.82012	0.31041	standard
6.88027	0.372448	standard
6.8978	1.0	standard
6.92938	0.151634	standard
7.50737	0.151634	standard
7.53896	1.0	standard
7.55648	0.372448	standard
7.61664	0.31041	standard
7.63464	0.775378	standard
7.6659	0.107936	standard
-0.983291	3.125e-06	standard
6.77921	0.110623	standard
6.80746	0.79505	standard
6.82364	0.317151	standard
6.87792	0.375352	standard
6.89354	1.0	standard
6.92205	0.150338	standard
7.5147	0.150338	standard
7.54322	1.0	standard
7.55883	0.375352	standard
7.61311	0.317151	standard
7.62929	0.79505	standard
7.65755	0.110623	standard
-0.786506	1.125e-06	standard
6.81658	0.12464	standard
6.83089	0.891442	standard
6.83878	0.347338	standard
6.86602	0.38118	standard
6.8739	1.0	standard
6.88835	0.145032	standard
7.54841	0.145032	standard
7.56285	1.0	standard
7.57073	0.38118	standard
7.59798	0.347338	standard
7.60586	0.891442	standard
7.62017	0.12464	standard
6.82887	0.130167	standard
6.83842	0.925625	standard
6.84378	0.357587	standard
6.86178	0.384753	standard
6.86713	1.00011	standard
6.87671	0.144413	standard
7.56005	0.144413	standard
7.56962	1.00011	standard
7.57497	0.384753	standard
7.59298	0.357587	standard
7.59834	0.925625	standard
7.60788	0.130167	standard
6.83491	0.131798	standard
6.84218	0.944803	standard
6.84603	0.370347	standard
6.85965	0.384986	standard
6.86367	1.00011	standard
6.87084	0.143879	standard
7.56591	0.143879	standard
7.57309	1.00011	standard
7.5771	0.384986	standard
7.59072	0.370347	standard
7.59457	0.944803	standard
7.60184	0.131798	standard
6.83864	0.135756	standard
6.84436	0.98337	standard
6.84758	0.380917	standard
6.85838	0.383197	standard
6.86159	0.998653	standard
6.86734	0.146583	standard
7.5694	0.14491	standard
7.57527	1.00012	standard
7.5783	0.391325	standard
7.58934	0.388767	standard
7.59239	0.984859	standard
7.59822	0.134097	standard
6.84097	0.135913	standard
6.84585	0.999735	standard
6.84835	0.394449	standard
6.8576	0.394605	standard
6.8601	1.00013	standard
6.865	0.144374	standard
7.57175	0.144374	standard
7.57665	1.00013	standard
7.57915	0.394605	standard
7.58841	0.394449	standard
7.59091	0.999735	standard
7.59578	0.135913	standard
6.84274	0.138134	standard
6.84684	0.997589	standard
6.84917	0.381966	standard
6.85695	0.393013	standard
6.85911	1.00013	standard
6.86323	0.145532	standard
7.57352	0.145532	standard
7.57764	1.00013	standard
7.5798	0.393013	standard
7.58759	0.381966	standard
7.58992	0.997589	standard
7.59402	0.138134	standard
6.84342	0.13899	standard
6.84723	0.99978	standard
6.84937	0.385511	standard
6.85658	0.385632	standard
6.85872	1.00011	standard
6.86255	0.145794	standard
7.57421	0.145794	standard
7.57804	1.00011	standard
7.58017	0.385632	standard
7.58739	0.385511	standard
7.58952	0.99978	standard
7.59333	0.13899	standard
6.844	0.137738	standard
6.84763	1.00012	standard
6.84955	0.391483	standard
6.85635	0.379404	standard
6.85842	0.99819	standard
6.86196	0.14687	standard
7.5748	0.14687	standard
7.57833	0.99819	standard
7.58041	0.379404	standard
7.5872	0.391483	standard
7.58913	1.00012	standard
7.59276	0.137738	standard
6.84508	0.143502	standard
6.84822	1.00011	standard
6.85	0.385451	standard
6.85605	0.385452	standard
6.85783	1.00011	standard
6.86097	0.143502	standard
7.57578	0.143502	standard
7.57893	1.00011	standard
7.5807	0.385452	standard
7.58676	0.385451	standard
7.58853	1.00011	standard
7.59168	0.143502	standard
6.84546	0.140555	standard
6.84852	0.997127	standard
6.85021	0.383854	standard
6.85584	0.383854	standard
6.85753	0.997128	standard
6.86059	0.140555	standard
7.57616	0.140533	standard
7.57922	0.997063	standard
7.58091	0.383712	standard
7.58823	1.00014	standard
7.5913	0.140757	standard
6.84585	0.142389	standard
6.84872	1.00011	standard
6.85031	0.385444	standard
6.85574	0.385444	standard
6.85733	1.00011	standard
6.86019	0.142389	standard
7.57656	0.142389	standard
7.57942	1.00011	standard
7.58102	0.385444	standard
7.58644	0.385444	standard
7.58804	1.00011	standard
7.5909	0.142389	standard
6.84654	0.14343	standard
6.84911	1.00012	standard
6.85049	0.391275	standard
6.85556	0.391275	standard
6.85693	1.00012	standard
6.85951	0.14343	standard
7.57725	0.14343	standard
7.57982	1.00012	standard
7.5812	0.391275	standard
7.58626	0.391275	standard
7.58764	1.00012	standard
7.59021	0.14343	standard
6.84752	0.142759	standard
6.84971	1.00011	standard
6.85096	0.383158	standard
6.85509	0.383158	standard
6.85634	1.00011	standard
6.85853	0.142759	standard
7.57822	0.142759	standard
7.58041	1.00011	standard
7.58166	0.383158	standard
7.5858	0.383158	standard
7.58705	1.00011	standard
7.58924	0.142759	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Sulfanilic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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