5-Methoxypsoralen (C12H8O4)
BMRB entry bmse000758
Entry DOI: doi:10.13018/BMSE000758
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000758.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000758.molAll files for
bmse000758Time Domain Data:
bmse000758.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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C8 | C5 | 112.574 | 1 |
| C7 | C6 | 106.314 | 1 |
| C12 | C7 | 149.540 | 1 |
| C9 | C8 | 158.354 | 1 |
| C10 | C9 | 152.654 | 1 |
| C6 | C10 | 93.754 | 1 |
| C4 | C11 | 105.075 | 1 |
| C2 | C12 | 139.320 | 1 |
| C5 | C13 | 144.782 | 1 |
| C3 | C14 | 112.465 | 1 |
| C11 | C15 | 161.288 | 1 |
| C1 | C16 | 60.049 | 1 |
| H24 | H17 | 7.118 | 1 |
| H22 | H18 | 7.024 | 1 |
| H20 | H19 | 8.148 | 1 |
| H23 | H20 | 7.593 | 1 |
| H21 | H21 | 6.267 | 1 |
| H19 | H22 | 4.273 | 1 |
| H17 | H23 | 4.273 | 1 |
| H18 | H24 | 4.273 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000758/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000758/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000758/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000758/nmr/set01/spectra/HH_COSY.png)