L-thyroxine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02059
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
	Note 1	ambiguous
	Note 2	25,26
	Note 3	29,30

Sample description:

Compound	Type	Concentration
L-Thyroxine	Solute	40mM
DMSO	Solvent	100%
TMS	Reference	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	29	30	25	26	27	28	31
29	7.835	2.202	0	0	0	0	0
30	0	7.835	0	0	0	0	0
25	0	0	7.131	2.098	0	0	0
26	0	0	0	7.131	0	0	0
27	0	0	0	0	2.834	-14.247	8.585
28	0	0	0	0	0	3.142	4.342
31	0	0	0	0	0	0	3.509

Spectra

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

PPM	Amplitude	Peak Type
2.81074	0.115324	standard
2.8279	0.120439	standard
2.83919	0.141444	standard
2.85636	0.140097	standard
3.12439	0.143564	standard
3.13297	0.146083	standard
3.15285	0.120807	standard
3.16143	0.120935	standard
3.49584	0.135268	standard
3.50455	0.139691	standard
3.51297	0.139466	standard
3.52168	0.132206	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.45719	0.0267321	standard
2.66766	0.0430281	standard
2.80563	0.151447	standard
3.01226	0.404734	standard
3.0929	0.315652	standard
3.3762	0.249121	standard
3.44568	0.123625	standard
3.47867	0.138985	standard
3.58548	0.113598	standard
3.69072	0.076904	standard
7.13129	1.0	standard
7.83531	0.999985	standard
2.59825	0.0445981	standard
2.73959	0.0623051	standard
2.83348	0.160517	standard
2.97493	0.274578	standard
3.02499	0.204225	standard
3.09741	0.253325	standard
3.26099	0.0484273	standard
3.3333	0.0727825	standard
3.41308	0.197067	standard
3.48502	0.139292	standard
3.55399	0.12656	standard
3.62602	0.0917002	standard
7.13129	1.0	standard
7.83532	0.999993	standard
2.66447	0.0578256	standard
2.77091	0.0763911	standard
2.84159	0.160511	standard
2.94792	0.228785	standard
3.04854	0.176964	standard
3.10263	0.225858	standard
3.22575	0.0614902	standard
3.27989	0.077668	standard
3.43463	0.177742	standard
3.48885	0.139884	standard
3.54076	0.131735	standard
3.59498	0.100585	standard
7.13129	1.0	standard
7.83532	0.999996	standard
2.6857	0.0632077	standard
2.7804	0.0817832	standard
2.84337	0.159558	standard
2.93799	0.216844	standard
3.05706	0.17264	standard
3.10513	0.216325	standard
3.21463	0.067084	standard
3.26273	0.082216	standard
3.44216	0.172178	standard
3.49034	0.140016	standard
3.53661	0.133188	standard
3.58479	0.103788	standard
7.13129	1.0	standard
7.83532	0.999997	standard
2.70235	0.0679156	standard
2.78762	0.086355	standard
2.84425	0.158412	standard
2.92955	0.207551	standard
3.06409	0.169364	standard
3.10742	0.20847	standard
3.20599	0.071982	standard
3.24934	0.086339	standard
3.4483	0.167861	standard
3.49174	0.140077	standard
3.53345	0.134251	standard
3.57678	0.10644	standard
7.13129	1.0	standard
7.83532	0.999998	standard
2.77256	0.0938485	standard
2.81543	0.108727	standard
2.84375	0.14854	standard
2.8866	0.166587	standard
3.09963	0.153264	standard
3.12124	0.171261	standard
3.17083	0.0989604	standard
3.19245	0.108405	standard
3.47732	0.149885	standard
3.49899	0.140141	standard
3.5201	0.137756	standard
3.54176	0.119272	standard
7.13129	1.0	standard
7.83532	0.999999	standard
2.79418	0.104151	standard
2.82275	0.115296	standard
2.84167	0.143467	standard
2.87024	0.153224	standard
3.113	0.148063	standard
3.12741	0.158531	standard
3.1605	0.110755	standard
3.17491	0.116438	standard
3.48752	0.144334	standard
3.50197	0.140065	standard
3.51604	0.138629	standard
3.53048	0.125084	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.80459	0.110669	standard
2.82602	0.119397	standard
2.84019	0.14176	standard
2.86161	0.145516	standard
3.12003	0.14425	standard
3.13088	0.151055	standard
3.15563	0.116076	standard
3.16649	0.119585	standard
3.49267	0.139582	standard
3.50356	0.139805	standard
3.51416	0.13906	standard
3.52494	0.128232	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.81074	0.115327	standard
2.8279	0.120439	standard
2.83919	0.141437	standard
2.85636	0.140092	standard
3.12439	0.143555	standard
3.13297	0.146073	standard
3.15285	0.120807	standard
3.16143	0.120934	standard
3.49584	0.135262	standard
3.50455	0.139682	standard
3.51297	0.139457	standard
3.52168	0.132201	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.8148	0.117295	standard
2.82909	0.122225	standard
2.8385	0.139748	standard
2.85279	0.13799	standard
3.12726	0.142252	standard
3.13446	0.143882	standard
3.15096	0.123357	standard
3.15817	0.122798	standard
3.49792	0.135083	standard
3.50514	0.140281	standard
3.51218	0.139567	standard
3.5194	0.133106	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.81768	0.119289	standard
2.82988	0.122944	standard
2.83801	0.139076	standard
2.85021	0.135886	standard
3.12934	0.140739	standard
3.13556	0.1417	standard
3.14967	0.124641	standard
3.15589	0.123563	standard
3.4994	0.13364	standard
3.50564	0.139485	standard
3.51168	0.139483	standard
3.51791	0.13364	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.81877	0.119823	standard
2.83018	0.123427	standard
2.83781	0.138494	standard
2.84922	0.135317	standard
3.13023	0.140352	standard
3.13595	0.141289	standard
3.14917	0.125155	standard
3.155	0.124097	standard
3.5	0.133595	standard
3.50584	0.13945	standard
3.51148	0.139623	standard
3.51722	0.133829	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.81976	0.120296	standard
2.83048	0.123915	standard
2.83761	0.13804	standard
2.84832	0.134824	standard
3.13092	0.139707	standard
3.13635	0.140639	standard
3.14877	0.125904	standard
3.1541	0.124883	standard
3.50059	0.133686	standard
3.50603	0.139613	standard
3.51128	0.139612	standard
3.51673	0.133686	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.82145	0.121104	standard
2.83097	0.124834	standard
2.83721	0.137381	standard
2.84674	0.134021	standard
3.13221	0.139123	standard
3.13695	0.140032	standard
3.14798	0.126496	standard
3.15282	0.125482	standard
3.50148	0.133906	standard
3.50623	0.139565	standard
3.51099	0.139351	standard
3.51584	0.133622	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.82214	0.121435	standard
2.83117	0.125119	standard
2.83711	0.137012	standard
2.84614	0.133674	standard
3.13271	0.138624	standard
3.13725	0.139539	standard
3.14768	0.126946	standard
3.15222	0.125944	standard
3.50188	0.133767	standard
3.50643	0.139587	standard
3.51089	0.139586	standard
3.51544	0.133767	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.82274	0.121749	standard
2.83127	0.125297	standard
2.83702	0.13661	standard
2.84555	0.13338	standard
3.1332	0.138522	standard
3.13744	0.139418	standard
3.14738	0.127176	standard
3.15173	0.126181	standard
3.50218	0.133703	standard
3.50653	0.139747	standard
3.51069	0.139746	standard
3.51504	0.133703	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.82383	0.122291	standard
2.83157	0.125925	standard
2.83672	0.136169	standard
2.84456	0.132812	standard
3.13399	0.137678	standard
3.13794	0.138583	standard
3.14699	0.127997	standard
3.15083	0.127036	standard
3.50277	0.133713	standard
3.50673	0.139816	standard
3.51049	0.139815	standard
3.51445	0.133713	standard
7.13129	1.0	standard
7.83532	1.0	standard
2.82542	0.124163	standard
2.83206	0.127782	standard
2.83642	0.134345	standard
2.84297	0.130938	standard
3.13528	0.136025	standard
3.13854	0.136905	standard
3.14619	0.129644	standard
3.14955	0.128694	standard
3.50366	0.134039	standard
3.50692	0.139742	standard
3.51019	0.139432	standard
3.51356	0.133626	standard
7.13129	1.0	standard
7.83532	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-thyroxine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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