4-Hydroxy-3-methoxymandelic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01571
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
4-hydroxy-3-methoxymandelic 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

	15	16	17	19	18	20	21
15	3.867	-11.5	-11.5	0	0	0	0
16	0	3.867	-11.5	0	0	0	0
17	0	0	3.867	0	0	0	0
19	0	0	0	6.897	8.32	0	0
18	0	0	0	0	6.913	2.016	1.0
20	0	0	0	0	0	7.048	1.0
21	0	0	0	0	0	0	4.907

Spectra

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

PPM	Amplitude	Peak Type
3.86697	1.0	standard
4.90711	0.254848	standard
6.88515	0.0501618	standard
6.9018	0.313414	standard
6.90659	0.21233	standard
6.92543	0.0349228	standard
7.04776	0.207313	standard
3.86697	1.0	standard
4.90732	0.259722	standard
6.90882	0.55644	standard
7.03979	0.255938	standard
3.86697	1.0	standard
4.90727	0.259136	standard
6.90857	0.512582	standard
7.0435	0.227929	standard
3.86697	1.0	standard
4.90696	0.258053	standard
6.90522	0.506059	standard
7.04559	0.22155	standard
3.86697	1.0	standard
4.9069	0.257831	standard
6.90488	0.508808	standard
7.04602	0.2221	standard
3.86697	1.0	standard
4.90696	0.258047	standard
6.90469	0.510973	standard
7.04632	0.222736	standard
3.86697	1.0	standard
4.90702	0.257103	standard
6.8638	0.0190391	standard
6.9039	0.496565	standard
6.95105	0.0181441	standard
7.04725	0.219705	standard
3.86697	1.0	standard
4.90705	0.256809	standard
6.8756	0.0283052	standard
6.90335	0.447647	standard
6.93632	0.0237473	standard
7.04758	0.214612	standard
3.86697	1.0	standard
4.90707	0.255471	standard
6.88158	0.0389538	standard
6.90263	0.366758	standard
6.9293	0.0295491	standard
7.04768	0.209886	standard
3.86697	1.0	standard
4.90711	0.25482	standard
6.88515	0.0501746	standard
6.9018	0.31337	standard
6.90659	0.212263	standard
6.92543	0.0349249	standard
7.04776	0.20728	standard
3.86697	1.0	standard
4.90711	0.252314	standard
6.88744	0.060901	standard
6.9013	0.290138	standard
6.90767	0.185386	standard
6.92281	0.0399373	standard
7.04774	0.20217	standard
3.86697	1.0	standard
4.90711	0.252983	standard
6.88906	0.0701412	standard
6.90091	0.275396	standard
6.90836	0.16944	standard
6.92114	0.0441702	standard
7.04774	0.19703	standard
3.86697	1.0	standard
4.90711	0.253413	standard
6.8897	0.0744922	standard
6.90076	0.268649	standard
6.90859	0.165651	standard
6.92041	0.0471886	standard
7.04779	0.195241	standard
3.86697	1.0	standard
4.90715	0.25185	standard
6.89024	0.0788114	standard
6.90064	0.264344	standard
6.90885	0.160264	standard
6.91972	0.0482932	standard
7.04772	0.194813	standard
3.86697	1.0	standard
4.90714	0.254776	standard
6.8911	0.0861493	standard
6.90034	0.254423	standard
6.90904	0.15403	standard
6.91896	0.052203	standard
7.04784	0.196058	standard
3.86697	1.0	standard
4.90711	0.252635	standard
6.89147	0.089474	standard
6.90021	0.25141	standard
6.90916	0.147975	standard
6.91848	0.0539087	standard
7.04791	0.193171	standard
3.86697	1.0	standard
4.90711	0.252507	standard
6.89179	0.0923175	standard
6.90009	0.248048	standard
6.90945	0.146372	standard
6.91799	0.0559209	standard
7.04788	0.193237	standard
3.86697	1.0	standard
4.9071	0.251166	standard
6.89233	0.0982032	standard
6.89989	0.241399	standard
6.90942	0.141143	standard
6.91701	0.0582392	standard
7.04773	0.19277	standard
3.86697	1.0	standard
4.90715	0.250191	standard
6.89315	0.10755	standard
6.89954	0.231609	standard
6.90982	0.132706	standard
6.91036	0.132116	standard
6.91651	0.0633232	standard
7.04772	0.188941	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxy-3-methoxymandelic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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