2,3-difluorobenzyl Alcohol (C7H6OF2)
BMRB entry bmse000729
Entry DOI: doi:10.13018/BMSE000729
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000729.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000729.molAll files for
bmse000729Time Domain Data:
bmse000729.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C4 | 132.440 | 1 |
| C5 | C4 | 132.348 | 1 |
| C4 | C5 | 58.468 | 1 |
| C7 | C6 | 152.649 | 4 |
| C7 | C6 | 152.549 | 4 |
| C7 | C6 | 150.692 | 4 |
| C7 | C6 | 150.592 | 4 |
| C7 | C6 | 150.547 | 4 |
| C7 | C6 | 150.445 | 4 |
| C7 | C6 | 148.585 | 4 |
| C7 | C6 | 148.484 | 4 |
| C2 | C7 | 125.512 | 4 |
| C2 | C7 | 125.474 | 4 |
| C2 | C7 | 125.459 | 4 |
| C2 | C7 | 125.421 | 4 |
| C2 | C7 | 125.311 | 4 |
| C2 | C7 | 125.286 | 4 |
| C2 | C7 | 125.259 | 4 |
| C6 | C8 | 152.649 | 4 |
| C6 | C8 | 152.549 | 4 |
| C6 | C8 | 150.692 | 4 |
| C6 | C8 | 150.592 | 4 |
| C6 | C8 | 150.547 | 4 |
| C6 | C8 | 150.445 | 4 |
| C6 | C8 | 148.585 | 4 |
| C6 | C8 | 148.484 | 4 |
| C1 | C9 | 125.512 | 4 |
| C1 | C9 | 125.474 | 4 |
| C1 | C9 | 125.459 | 4 |
| C1 | C9 | 125.421 | 4 |
| C1 | C9 | 125.311 | 4 |
| C1 | C9 | 125.286 | 4 |
| C1 | C9 | 125.259 | 4 |
| C3 | C10 | 117.229 | 4 |
| C3 | C10 | 117.092 | 4 |
| H14 | H11 | 4.909 | 1 |
| H14 | H11 | 4.682 | 1 |
| H15 | H12 | 4.909 | 1 |
| H15 | H12 | 4.682 | 1 |
| H12 | H13 | 7.248 | 4 |
| H12 | H13 | 7.147 | 4 |
| H11 | H14 | 7.248 | 4 |
| H11 | H14 | 7.147 | 4 |
| H13 | H15 | 7.248 | 4 |
| H13 | H15 | 7.147 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
