3-Acetylphenylboronic Acid (C8H9BO3)
BMRB entry bmse000960
Entry DOI: doi:10.13018/BMSE000960
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000960.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000960.molAll files for
bmse000960Time Domain Data:
bmse000960.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C4 | 140.044 | 4 |
| C8 | C5 | 140.044 | 4 |
| C5 | C6 | 137.647 | 4 |
| C5 | C6 | 135.214 | 4 |
| C5 | C6 | 131.121 | 4 |
| C5 | C6 | 129.095 | 4 |
| C3 | C7 | 137.647 | 4 |
| C3 | C7 | 135.214 | 4 |
| C3 | C7 | 131.121 | 4 |
| C3 | C7 | 129.095 | 4 |
| C4 | C8 | 137.647 | 4 |
| C4 | C8 | 135.214 | 4 |
| C4 | C8 | 131.121 | 4 |
| C4 | C8 | 129.095 | 4 |
| C2 | C9 | 137.647 | 4 |
| C2 | C9 | 135.214 | 4 |
| C2 | C9 | 131.121 | 4 |
| C2 | C9 | 129.095 | 4 |
| C6 | C10 | 201.145 | 1 |
| C1 | C11 | 26.902 | 1 |
| H19 | H13 | 8.419 | 4 |
| H19 | H13 | 8.033 | 4 |
| H19 | H13 | 7.488 | 4 |
| H17 | H14 | 8.419 | 4 |
| H17 | H14 | 8.033 | 4 |
| H17 | H14 | 7.488 | 4 |
| H18 | H15 | 8.419 | 4 |
| H18 | H15 | 8.033 | 4 |
| H18 | H15 | 7.488 | 4 |
| H16 | H16 | 8.419 | 4 |
| H16 | H16 | 8.033 | 4 |
| H16 | H16 | 7.488 | 4 |
| H14 | H17 | 2.631 | 1 |
| H15 | H18 | 2.631 | 1 |
| H13 | H19 | 2.631 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CD3OD, 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/bmse000960/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CD3OD, 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/bmse000960/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in CD3OD, 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/bmse000960/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in CD3OD, 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/bmse000960/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000960/nmr/set01/spectra/1H_13C_HMQC/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000960/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)