Atrazine (C8H14N5Cl)
BMRB entry bmse000835
Entry DOI: doi:10.13018/BMSE000835
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000835.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000835.molAll files for
bmse000835Time Domain Data:
bmse000835.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C7 | 41.897 | 1 |
| C5 | C7 | 41.719 | 1 |
| C5 | C7 | 41.624 | 1 |
| C5 | C7 | 41.530 | 1 |
| C2 | C8 | 22.296 | 1 |
| C2 | C8 | 22.203 | 1 |
| C2 | C8 | 22.039 | 1 |
| C2 | C8 | 21.867 | 1 |
| C3 | C9 | 22.296 | 1 |
| C3 | C9 | 22.203 | 1 |
| C3 | C9 | 22.039 | 1 |
| C3 | C9 | 21.867 | 1 |
| C8 | C10 | 164.580 | 1 |
| C8 | C10 | 164.353 | 1 |
| C8 | C10 | 164.272 | 1 |
| C8 | C10 | 163.945 | 1 |
| C4 | C11 | 34.919 | 1 |
| C4 | C11 | 34.868 | 1 |
| C4 | C11 | 34.759 | 1 |
| C7 | C12 | 165.270 | 1 |
| C7 | C12 | 165.033 | 1 |
| C7 | C12 | 164.947 | 1 |
| C7 | C12 | 164.690 | 1 |
| C1 | C13 | 14.798 | 1 |
| C1 | C13 | 14.576 | 1 |
| C1 | C13 | 14.338 | 1 |
| C1 | C13 | 14.218 | 1 |
| C6 | C14 | 168.779 | 1 |
| C6 | C14 | 168.055 | 1 |
| C6 | C14 | 168.009 | 1 |
| C6 | C14 | 167.416 | 1 |
| H26 | H15 | 4.012 | 1 |
| H20 | H17 | 1.089 | 4 |
| H19 | H18 | 1.089 | 4 |
| H18 | H19 | 1.089 | 4 |
| H23 | H20 | 1.089 | 4 |
| H22 | H21 | 1.089 | 4 |
| H21 | H22 | 1.089 | 4 |
| H24 | H23 | 3.234 | 1 |
| H25 | H24 | 3.234 | 1 |
| H15 | H26 | 1.089 | 4 |
| H16 | H27 | 1.089 | 4 |
| H17 | H28 | 1.089 | 4 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 0.5mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 2.0mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #4: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000835/nmr/set01/spectra/HH_TOCSY/00.png)
5: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000835/nmr/set01/spectra/1H_13C_HSQC/00.png)
9: 2D [1H,13C]-HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000835/nmr/set01/spectra/1H_13C_HMBC/00.png)
10: 2D [1H,1H]-COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000835/nmr/set01/spectra/HH_COSY/00.png)
11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz