4-Aminoantipyrine (C11H13N3O)

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BMRB entry bmse000147

Entry DOI: doi:10.13018/BMSE000147
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000147.str

NMR-STAR

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Structure file (mol/sdf):

bmse000147.mol

All files for

bmse000147

Time Domain Data:

bmse000147.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
H22H17.5131
H23H27.5791
H24H37.5791
H25H47.3651
H26H57.3651
H16H62.2321
H18H72.2321
H17H82.2321
H21H93.0371
H20H103.0371
H19H113.0371
C3C14131.8161
C4C15132.3931
C5C16132.3931
C6C17129.3191
C7C18129.3191
C9C19144.7654
C9C19135.7614
C10C20115.8741
C8C21144.7654
C8C21135.7614
C11C22163.6271
C1C2311.7391
C2C2437.2301

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: bmse000147_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: bmse000147_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: bmse000147_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: bmse000147_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: bmse000147_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: bmse000147_6.zip