Vanillin (C8H8O3)
BMRB entry bmse000343
Entry DOI: doi:10.13018/BMSE000343
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000343.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000343.molAll files for
bmse000343Time Domain Data:
bmse000343.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C8 | C4 | 149.609 | 1 |
| C6 | C5 | 125.322 | 1 |
| C4 | C6 | 110.285 | 1 |
| C7 | C7 | 159.992 | 1 |
| C2 | C8 | 129.499 | 1 |
| C3 | C9 | 116.689 | 1 |
| C5 | C10 | 193.578 | 1 |
| C1 | C11 | 55.449 | 1 |
| H17 | H12 | 7.298 | 1 |
| H15 | H13 | 7.414 | 1 |
| H16 | H14 | 6.805 | 1 |
| H18 | H15 | 9.461 | 1 |
| H14 | H16 | 3.826 | 2 |
| H13 | H17 | 3.826 | 2 |
| H12 | H18 | 3.826 | 2 |
NMR experiments
1: 1D 1H
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
