3-isochromanone (C9H8O2)
BMRB entry bmse000539
Entry DOI: doi:10.13018/BMSE000539
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000539.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000539.molAll files for
bmse000539Time Domain Data:
bmse000539.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C3 | 134.220 | 4 |
| C7 | C3 | 133.644 | 4 |
| C8 | C4 | 134.220 | 4 |
| C8 | C4 | 133.644 | 4 |
| C5 | C5 | 38.886 | 1 |
| C6 | C6 | 72.762 | 1 |
| C3 | C7 | 129.761 | 4 |
| C3 | C7 | 127.366 | 4 |
| C4 | C8 | 129.761 | 4 |
| C4 | C8 | 127.366 | 4 |
| C9 | C9 | 173.356 | 1 |
| C1 | C10 | 131.504 | 4 |
| C1 | C10 | 130.049 | 4 |
| C2 | C11 | 131.504 | 4 |
| C2 | C11 | 130.049 | 4 |
| H16 | H12 | 3.718 | 1 |
| H17 | H13 | 3.718 | 1 |
| H18 | H14 | 5.319 | 1 |
| H19 | H15 | 5.319 | 1 |
| H14 | H16 | 7.237 | 4 |
| H15 | H17 | 7.237 | 4 |
| H12 | H18 | 7.331 | 4 |
| H13 | H19 | 7.331 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 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/bmse000539/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 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/bmse000539/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000539/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000539/nmr/set01/spectra/HH_COSY.png)