5-Acetylamido-2-chloroaniline (C8H9N2OCl)

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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.str

NMR-STAR

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Structure file (mol/sdf):

bmse000143.mol

All files for

bmse000143

Time Domain Data:

bmse000143.zip

View 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 IDAuthor NomenclatureValueAmbiguity Code
C1C125.5221
C2C2132.3834
C2C2116.2084
C2C2112.9834
C3C3132.3834
C3C3116.2084
C3C3112.9834
C4C4132.3834
C4C4116.2084
C4C4112.9834
C6C5119.2071
C7C6145.9494
C7C6139.2064
C8C7145.9494
C8C7139.2064
C5C8175.6791
H13H132.1361
H15H142.1361
H14H152.1361
H16H167.2994
H16H167.0514
H16H166.7984
H17H177.2994
H17H177.0514
H17H176.7984
H18H187.2994
H18H187.0514
H18H186.7984

NMR experiments

1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000143_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000143_2.zip

3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000143_3.zip

4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000143_4.zip

5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000143_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000143_6.zip