BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3,5-dichlorocatechol (C6 H4 O2 Cl2)

Natural Isotopic formula weight: 179.00076

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bmse000336 Data

Entry STAR file: bmse000336.str
NMR-STAR interactive viewer
Time Domain Data: bmse000336.zip
BMRB Entry DOI: doi:10.13018/BMSE000336
Mol file: bmse000336.mol

3,5-dichlorocatechol
Source:   sigma .
Solvent:   100 % D2O
Buffer:   50 mM sodium phosphate
Cytocide:   500 µM sodium azide
Reference:   500 µM DSS

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

Data Source: Madison Metabolomics Consortium - Qiu . Cui ., Ian . Lewis ., Francisca . Jofre ., 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

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Experimental Data:

1D 1H

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D 1H, 7.4 spectrum for 3,5-dichlorocatechol
Download data directory: bmse000336_1.zip
View Spectral peak list

2D [1H,1H]-TOCSY

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
2D [1H,1H]-TOCSY, 7.4 spectrum for 3,5-dichlorocatechol
Download data directory: bmse000336_2.zip

1D 13C

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D 13C, 7.4 spectrum for 3,5-dichlorocatechol
Download data directory: bmse000336_3.zip
View Spectral peak list

1D DEPT90

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D DEPT90, 7.4 spectrum for 3,5-dichlorocatechol
Download data directory: bmse000336_4.zip
View Spectral peak list

1D DEPT135

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
1D DEPT135, 7.4 spectrum for 3,5-dichlorocatechol
Download data directory: bmse000336_5.zip
View Spectral peak list

2D [1H,13C]-HSQC

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HSQC, 7.4 spectrum for 3,5-dichlorocatechol
Download data directory: bmse000336_6.zip
View Spectral peak list

2D [1H,13C]-HMBC

Concentration: Saturated mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HMBC, 7.4 spectrum for 3,5-dichlorocatechol
Download data directory: bmse000336_7.zip