2,4,6-trichlorophenol (C6H3OCl3)

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BMRB entry bmse000678

Entry DOI: doi:10.13018/BMSE000678
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000678.str

NMR-STAR

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Structure file (mol/sdf):

bmse000678.mol

All files for

bmse000678

Time Domain Data:

bmse000678.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C6C5149.9211
C4C6124.6344
C5C7124.0114
C1C8128.6731
C2C9128.6731
C3C10124.6344
H11H117.241
H12H127.241

NMR experiments

1: 1D 1H
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000678_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000678_2.zip

3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000678_3.zip

4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000678_4.zip

5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000678_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000678_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000678_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000678_8.zip