BMRB

Biological Magnetic Resonance Data Bank


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

4,4'-DDD (C14 H10 Cl4)

Natural Isotopic formula weight: 320.0412

View large 3D structure

bmse000845 Data

Entry STAR file: bmse000845.str
NMR-STAR interactive viewer
Time Domain Data: bmse000845.zip
BMRB Entry DOI: doi:10.13018/BMSE000845
Mol file: bmse000845.mol

pestanal
Source:   fluka .
Solvent:   100 % CDCl3
Reference:   0.05 mM TMS

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

Data Source: National Magnetic Facility at Madison - 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

View Assigned Chemical Shifts

Experimental Data:

1D 1H

Concentration: 100 mM
temperature: 298 K
1D 1H, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_1.zip
View Spectral peak list

2D [1H,1H]-TOCSY

Concentration: 100 mM
temperature: 298 K
2D [1H,1H]-TOCSY, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_2.zip

1D 13C

Concentration: 100 mM
temperature: 298 K
1D 13C, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_3.zip
View Spectral peak list

1D DEPT90

Concentration: 100 mM
temperature: 298 K
1D DEPT90, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_4.zip
View Spectral peak list

1D DEPT135

Concentration: 100 mM
temperature: 298 K
1D DEPT135, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_5.zip
View Spectral peak list

2D [1H,13C]-HSQC

Concentration: 100 mM
temperature: 298 K
2D [1H,13C]-HSQC, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_6.zip
View Spectral peak list

2D [1H,13C]-HMBC

Concentration: 100 mM
temperature: 298 K
2D [1H,13C]-HMBC, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_7.zip
View Spectral peak list

2D [1H,1H]-COSY

Concentration: 100 mM
temperature: 298 K
2D [1H,1H]-COSY, n/a spectrum for 4,4'-DDD
Download data directory: bmse000845_8.zip