Tetrabromobisphenol A (C15H12O2Br4)
BMRB entry bmse000567
Entry DOI: doi:10.13018/BMSE000567
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000567.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000567.molAll files for
bmse000567Time Domain Data:
bmse000567.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C15 | C7 | 41.942 | 1 |
| C7 | C8 | 144.294 | 1 |
| C8 | C9 | 144.294 | 1 |
| C1 | C10 | 30.716 | 1 |
| C2 | C11 | 30.716 | 1 |
| C3 | C12 | 130.347 | 1 |
| C5 | C13 | 130.347 | 1 |
| C4 | C14 | 130.347 | 1 |
| C6 | C15 | 130.347 | 1 |
| C10 | C16 | 109.773 | 1 |
| C12 | C17 | 109.773 | 1 |
| C9 | C18 | 109.773 | 1 |
| C11 | C19 | 109.773 | 1 |
| C13 | C20 | 147.677 | 1 |
| C14 | C21 | 147.677 | 1 |
| H22 | H22 | 1.625 | 1 |
| H24 | H23 | 1.625 | 1 |
| H23 | H24 | 1.625 | 1 |
| H26 | H25 | 1.625 | 1 |
| H27 | H26 | 1.625 | 1 |
| H25 | H27 | 1.625 | 1 |
| H28 | H28 | 7.292 | 1 |
| H30 | H29 | 7.292 | 1 |
| H29 | H30 | 7.292 | 1 |
| H31 | H31 | 7.292 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000567/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000567/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000567/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000567/nmr/set01/spectra/HH_COSY.png)