5-Methoxy-DL-tryptophan (C12H14N2O3)
BMRB entry bmse000943
Entry DOI: doi:10.13018/BMSE000943
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000943.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000943.molAll files for
bmse000943Time Domain Data:
bmse000943.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C6 | 110.052 | 1 |
| C4 | C7 | 29.161 | 1 |
| C9 | C8 | 129.731 | 1 |
| C11 | C9 | 134.493 | 1 |
| C10 | C10 | 57.615 | 1 |
| C6 | C11 | 128.691 | 1 |
| C5 | C12 | 103.418 | 1 |
| C3 | C13 | 115.609 | 4 |
| C3 | C13 | 114.707 | 4 |
| C8 | C14 | 155.703 | 1 |
| C2 | C15 | 115.609 | 4 |
| C2 | C15 | 114.707 | 4 |
| C12 | C16 | 177.337 | 1 |
| C1 | C17 | 58.782 | 1 |
| H23 | H18 | 3.432 | 1 |
| H23 | H18 | 3.262 | 1 |
| H24 | H19 | 3.432 | 1 |
| H24 | H19 | 3.262 | 1 |
| H27 | H20 | 4.031 | 1 |
| H26 | H21 | 7.286 | 4 |
| H25 | H23 | 7.286 | 4 |
| H22 | H24 | 7.436 | 4 |
| H22 | H24 | 6.927 | 4 |
| H21 | H25 | 7.436 | 4 |
| H21 | H25 | 6.927 | 4 |
| H20 | H29 | 3.890 | 1 |
| H19 | H30 | 3.890 | 1 |
| H18 | H31 | 3.890 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM 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/bmse000943/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM 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/bmse000943/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM 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/bmse000943/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000943/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000943/nmr/set01/spectra/1H_13C_HMQC/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000943/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)