DL-3,4-dihydroxymandelic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01019
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m1/s1
	Note 1	Processed by Michael Kuehne

Sample description:

Compound	Type	Concentration
DL-3,4-dihydroxymandelic acid	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	17
14	6.752	8.333	1.391	1.31
15	0	6.734	0.54	0
16	0	0	6.923	1.328
17	0	0	0	4.941

Spectra

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

PPM	Amplitude	Peak Type
4.94115	0.843518	standard
6.72236	0.19537	standard
6.73896	1.00024	standard
6.74648	0.796269	standard
6.76325	0.158299	standard
6.9226	0.790298	standard
-0.94808	4.125e-06	standard
4.94227	0.428685	standard
6.74507	1.0	standard
6.91703	0.431474	standard
-0.928739	2.125e-06	standard
4.94095	0.437568	standard
6.74325	1.0	standard
6.91926	0.421221	standard
-0.765081	1.125e-06	standard
4.94091	0.438261	standard
6.74295	1.0	standard
6.92069	0.417363	standard
-0.832627	1.125e-06	standard
4.94098	0.438985	standard
6.74287	1.0	standard
6.84663	0.035375	standard
6.92105	0.416609	standard
-0.899975	1.125e-06	standard
4.94104	0.439973	standard
6.74285	1.0	standard
6.83348	0.0306891	standard
6.92136	0.417512	standard
4.94105	0.478583	standard
6.70105	0.0428224	standard
6.74228	1.0	standard
6.78626	0.0394074	standard
6.92229	0.448512	standard
4.94111	0.576178	standard
6.71293	0.076476	standard
6.74131	1.00001	standard
6.77317	0.066726	standard
6.92243	0.537303	standard
4.94115	0.744284	standard
6.71886	0.136918	standard
6.73982	1.00001	standard
6.74564	0.798186	standard
6.76689	0.11132	standard
6.92253	0.68882	standard
4.94115	0.843566	standard
6.72236	0.195441	standard
6.73896	1.00024	standard
6.74648	0.79623	standard
6.76325	0.158346	standard
6.9226	0.790316	standard
4.94113	0.89765	standard
6.72458	0.248577	standard
6.73841	1.0	standard
6.74711	0.771448	standard
6.76103	0.195071	standard
6.92258	0.842008	standard
4.94115	0.940268	standard
6.72616	0.296726	standard
6.73802	1.0	standard
6.74752	0.767021	standard
6.75944	0.231127	standard
6.92254	0.880818	standard
4.94118	0.962437	standard
6.72674	0.32207	standard
6.73785	1.00029	standard
6.74766	0.768591	standard
6.75878	0.24879	standard
6.9226	0.908266	standard
4.94114	0.987444	standard
6.72729	0.34101	standard
6.73767	1.00083	standard
6.74789	0.766415	standard
6.75831	0.26484	standard
6.92257	0.928444	standard
4.94116	0.988623	standard
6.72812	0.372138	standard
6.73737	1.00121	standard
6.74818	0.74153	standard
6.7574	0.285808	standard
6.92257	0.934046	standard
4.94116	1.0	standard
6.72846	0.392577	standard
6.73722	0.986089	standard
6.74828	0.738649	standard
6.75712	0.294661	standard
6.9226	0.948819	standard
4.94116	1.0	standard
6.72878	0.408512	standard
6.7371	0.982058	standard
6.74837	0.729338	standard
6.7567	0.307044	standard
6.92263	0.945044	standard
4.94118	1.00039	standard
6.72933	0.422479	standard
6.73687	0.955195	standard
6.74869	0.704434	standard
6.7562	0.319557	standard
6.92258	0.940415	standard
4.94116	1.0	standard
6.73011	0.458501	standard
6.73651	0.908055	standard
6.74903	0.681107	standard
6.75542	0.340506	standard
6.92258	0.947007	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

DL-3,4-dihydroxymandelic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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