Coumarin (C9H6O2)
BMRB entry bmse000077
Entry DOI: doi:10.13018/BMSE000077
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000077.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000077.molAll files for
bmse000077Time Domain Data:
bmse000077.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 127.109 | 1 |
| C2 | C2 | 134.514 | 1 |
| C3 | C3 | 130.545 | 1 |
| C4 | C4 | 119.583 | 1 |
| C5 | C5 | 146.114 | 1 |
| C6 | C6 | 119.386 | 1 |
| H12 | H12 | 7.288 | 1 |
| H13 | H13 | 7.540 | 1 |
| H14 | H14 | 7.496 | 1 |
| H15 | H15 | 7.339 | 1 |
| H16 | H16 | 7.719 | 1 |
| H17 | H17 | 6.432 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000077/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000077/nmr/set01/spectra/1H_13C_HSQC.png)