5-Acetylamido-2-chloroaniline (C8H9N2OCl)
BMRB entry bmse000143
Entry DOI: doi:10.13018/BMSE000143
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000143.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000143.molAll files for
bmse000143Time Domain Data:
bmse000143.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 25.522 | 1 |
| C2 | C2 | 132.383 | 4 |
| C2 | C2 | 116.208 | 4 |
| C2 | C2 | 112.983 | 4 |
| C3 | C3 | 132.383 | 4 |
| C3 | C3 | 116.208 | 4 |
| C3 | C3 | 112.983 | 4 |
| C4 | C4 | 132.383 | 4 |
| C4 | C4 | 116.208 | 4 |
| C4 | C4 | 112.983 | 4 |
| C6 | C5 | 119.207 | 1 |
| C7 | C6 | 145.949 | 4 |
| C7 | C6 | 139.206 | 4 |
| C8 | C7 | 145.949 | 4 |
| C8 | C7 | 139.206 | 4 |
| C5 | C8 | 175.679 | 1 |
| H13 | H13 | 2.136 | 1 |
| H15 | H14 | 2.136 | 1 |
| H14 | H15 | 2.136 | 1 |
| H16 | H16 | 7.299 | 4 |
| H16 | H16 | 7.051 | 4 |
| H16 | H16 | 6.798 | 4 |
| H17 | H17 | 7.299 | 4 |
| H17 | H17 | 7.051 | 4 |
| H17 | H17 | 6.798 | 4 |
| H18 | H18 | 7.299 | 4 |
| H18 | H18 | 7.051 | 4 |
| H18 | H18 | 6.798 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000143/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000143/nmr/set01/spectra/1H_13C_HSQC.png)