8-anilino-1-naphthalenesulfonic Acid (C16H13NO3S)

8-anilino-1-naphthalenesulfonic Acid bmse000716 - Data

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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 ID	Author Nomenclature	Value	Ambiguity Code
C16	C6	147.631	4
C12	C7	140.521	4
C14	C8	140.061	4
C15	C9	139.480	4
C6	C10	136.633	4
C7	C11	132.110	4
C10	C12	130.921	4
C11	C13	129.155	4
C4	C14	126.775	4
C5	C15	125.926	4
C13	C16	125.226	4
C8	C17	122.521	4
C9	C18	122.227	4
C2	C19	119.007	4
C3	C20	136.633	4
C1	C21	132.110	4
H27	H22	8.272	4
H28	H23	8.272	5
H31	H24	8.272	6
H32	H25	8.272	7
H25	H27	8.272	9
H26	H28	8.272	10
H29	H29	8.272	11
H30	H30	8.272	12
H23	H31	8.272	13
H24	H32	8.272	14
H22	H34	8.272	16

NMR experiments

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

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

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

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

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

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

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

Spectrum for experiment #6: 2D [1H,13C]-HSQC

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

Spectrum for experiment #7: 2D [1H,13C]-HMBC

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

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000716_8.zip