BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol (C15H14O6)

Natural Isotopic formula weight: 290.26806

View large 3D structure

bmse001147 Data

Entry STAR file: bmse001147.str
NMR-STAR interactive viewer
Mol file: bmse001147.mol
All files for bmse001147
Time Domain Data: bmse001147.zip
BMRB Entry DOI: doi:10.13018/BMSE001147

solute:   100 mM 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
solvent:   100.0 % Methanol-d4
reference:   0.05 % TMS

Concentration and pH are given with spectrum
Spectrometer: Bruker Avance III - 500 MHz

Data Source: National Magnetic Resonance Facility at Madison - Maria . Nesterova ., Lawrence J. Clos II, Christopher . Stancic ., Mark E. Anderson ., John L. Markley ..

View the GISSMO record for this entry.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773

Experimental Data:

1D 1H

Concentration: 100 mM
temperature: 298 K
pH: Unknown
1D 1H, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_1.zip

2D 1H-1H TOCSY

Concentration: 100 mM
temperature: 298 K
pH: Unknown
2D 1H-1H TOCSY, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_2.zip

1D 13C

Concentration: 100 mM
temperature: 298 K
pH: Unknown
1D 13C, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_3.zip

1D DEPT90

Concentration: 100 mM
temperature: 298 K
pH: Unknown
1D DEPT90, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_4.zip

1D DEPT135

Concentration: 100 mM
temperature: 298 K
pH: Unknown
1D DEPT135, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_5.zip

2D 1H-13C HSQC

Concentration: 100 mM
temperature: 298 K
pH: Unknown
2D 1H-13C HSQC, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_6.zip

2D 1H-13C HSQC SW small

Concentration: 100 mM
temperature: 298 K
pH: Unknown
Download data directory: bmse001147_7.zip

2D 1H-13C HMBC

Concentration: 100 mM
temperature: 298 K
pH: Unknown
2D 1H-13C HMBC, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_8.zip

2D 1H-1H COSY

Concentration: 100 mM
temperature: 298 K
pH: Unknown
2D 1H-1H COSY, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_9.zip

2D 1H-13C HSQC-TOCSY-ADIA

Concentration: 100 mM
temperature: 298 K
pH: Unknown
2D 1H-13C HSQC-TOCSY-ADIA, Unknown spectrum for 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Download data directory: bmse001147_10.zip