L-Thyroxine (C15H11NO4I4)
BMRB entry bmse000923
Entry DOI: doi:10.13018/BMSE000923
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000923.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000923.molAll files for
bmse000923Time Domain Data:
bmse000923.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 40mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | C10 | 35.524 | 1 |
| C12 | C11 | 55.446 | 1 |
| C6 | C12 | 139.775 | 1 |
| C1 | C13 | 141.383 | 1 |
| C2 | C14 | 141.383 | 1 |
| C14 | C15 | 151.848 | 4 |
| C14 | C15 | 151.584 | 4 |
| C11 | C16 | 92.380 | 1 |
| C10 | C17 | 92.380 | 1 |
| C15 | C18 | 169.299 | 1 |
| C7 | C19 | 150.546 | 1 |
| C4 | C20 | 125.458 | 1 |
| C5 | C21 | 125.458 | 1 |
| C9 | C22 | 88.450 | 1 |
| C8 | C23 | 88.450 | 1 |
| C13 | C24 | 151.848 | 4 |
| C13 | C24 | 151.584 | 4 |
| H27 | H25 | 2.834 | 1 |
| H27 | H25 | 3.144 | 1 |
| H28 | H26 | 2.834 | 1 |
| H28 | H26 | 3.144 | 1 |
| H31 | H27 | 3.509 | 1 |
| H25 | H28 | 7.835 | 1 |
| H26 | H29 | 7.835 | 1 |
| H29 | H32 | 7.131 | 1 |
| H30 | H33 | 7.131 | 1 |
NMR experiments
1: 1D 1H
Sample: 40mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 40mM in DMSO, 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/bmse000923/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 40mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 40mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 40mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 40mM in DMSO, 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/bmse000923/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 40mM in DMSO, 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/bmse000923/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 40mM in DMSO, 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/bmse000923/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 40mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000923/nmr/set01/spectra/1H_13C_HMQC/00.png)