4-Hydroxyphenylacetonitrile (C8H7NO)
BMRB entry bmse000441
Entry DOI: doi:10.13018/BMSE000441
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000441.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000441.molAll files for
bmse000441Time Domain Data:
bmse000441.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 |
|---|---|---|---|
| C7 | C3 | 125.034 | 1 |
| C1 | C4 | 132.322 | 3 |
| C2 | C5 | 132.322 | 3 |
| C5 | C6 | 24.617 | 1 |
| C3 | C7 | 118.63 | 3 |
| C4 | C8 | 118.63 | 3 |
| C8 | C9 | 157.914 | 1 |
| C6 | C10 | 123.146 | 1 |
| H11 | H11 | 7.263 | 3 |
| H12 | H12 | 7.263 | 3 |
| H15 | H13 | 3.818 | 1 |
| H16 | H14 | 3.818 | 1 |
| H13 | H15 | 6.904 | 3 |
| H14 | H16 | 6.904 | 3 |
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
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000441/nmr/set01/spectra/HH_TOCSY.png)
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
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000441/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000441/nmr/set01/spectra/1H_13C_HMBC.png)