Gentisaldehyde (C7H6O3)
BMRB entry bmse000962
Entry DOI: doi:10.13018/BMSE000962
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000962.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000962.molAll files for
bmse000962Time Domain Data:
bmse000962.zipView the GISSMO record for this entry.
Sample 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 |
|---|---|---|---|
| C5 | C4 | 122.702 | 1 |
| C7 | C5 | 156.081 | 1 |
| C3 | C6 | 117.504 | 1 |
| C6 | C7 | 151.688 | 1 |
| C2 | C8 | 126.236 | 4 |
| C2 | C8 | 119.115 | 4 |
| C1 | C9 | 126.236 | 4 |
| C1 | C9 | 119.115 | 4 |
| C4 | C10 | 196.760 | 1 |
| H13 | H11 | 7.026 | |
| H13 | H11 | 6.803 | |
| H12 | H12 | 7.026 | |
| H12 | H12 | 6.803 | |
| H11 | H13 | 7.026 | |
| H11 | H13 | 6.803 | |
| H14 | H14 | 9.946 |
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
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
7: 2D [1H,13C]-HMBC
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMQC
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CD3OD, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
