8-anilino-1-naphthalenesulfonic Acid (C16H13NO3S)

8-anilino-1-naphthalenesulfonic Acid bmse000716 - Data

View large 3D structure

BMRB entry bmse000716

Entry DOI: doi:10.13018/BMSE000716
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000716.str

NMR-STAR

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Structure file (mol/sdf):

bmse000716.mol

All files for

bmse000716

Time Domain Data:

bmse000716.zip

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 - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C16C6147.6314
C12C7140.5214
C14C8140.0614
C15C9139.4804
C6C10136.6334
C7C11132.1104
C10C12130.9214
C11C13129.1554
C4C14126.7754
C5C15125.9264
C13C16125.2264
C8C17122.5214
C9C18122.2274
C2C19119.0074
C3C20136.6334
C1C21132.1104
H27H228.2724
H28H238.2725
H31H248.2726
H32H258.2727
H25H278.2729
H26H288.27210
H29H298.27211
H30H308.27212
H23H318.27213
H24H328.27214
H22H348.27216

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000716_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000716_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000716_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000716_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000716_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000716_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000716_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000716_8.zip