2,4,5-trichlorophenoxyacetic Acid (C8H5O3Cl3)
BMRB entry bmse000640
Entry DOI: doi:10.13018/BMSE000640
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000640.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000640.molAll files for
bmse000640Time Domain Data:
bmse000640.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C7 | 152.565 | 1 |
| C6 | C8 | 125.764 | 4 |
| C2 | C9 | 115.384 | 1 |
| C5 | C10 | 122.903 | 4 |
| C1 | C11 | 131.559 | 1 |
| C4 | C12 | 125.764 | 4 |
| C3 | C13 | 65.181 | 1 |
| C8 | C14 | 170.322 | 1 |
| H16 | H15 | 6.330 | 1 |
| H15 | H16 | 7.010 | 1 |
| H17 | H17 | 3.661 | 1 |
| H18 | H18 | 3.661 | 1 |
| H19 | H19 | 3.661 | 1 |
NMR experiments
1: 1D 1H
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
7: 2D [1H,13C]-HMBC
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
8: 2D [1H,1H]-COSY
Sample: SaturatedmM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
