5-(Acetylamino)-2-nitrobenzoic Acid (C9H8N2O5)

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BMRB entry bmse000174

Entry DOI: doi:10.13018/BMSE000174
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000174.str

NMR-STAR

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Structure file (mol/sdf):

bmse000174.mol

All files for

bmse000174

Time Domain Data:

bmse000174.zip

View 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 - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C1C126.0731
C2C2128.5764
C2C2122.2004
C3C3128.5764
C3C3122.2004
C4C4120.5311
C6C5146.1214
C6C5142.1754
C6C5140.3994
C8C6146.1214
C8C6142.1754
C8C6140.3994
C7C7146.1214
C7C7142.1754
C7C7140.3994
C5C8177.1124
C5C8175.8434
C9C9177.1124
C9C9175.8434
H17H172.1811
H19H182.1811
H18H192.1811
H20H208.0704
H20H207.5834
H21H218.0704
H21H217.5834
H22H227.5301

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000174_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000174_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000174_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000174_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000174_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000174_6.zip