Nalidixic Acid Sodium Salt (C12H12N2O3)

Nalidixic Acid Sodium Salt bmse001237 - Data

View large 3D structure

BMRB entry bmse001237

Entry DOI: doi:10.13018/BMSE001237
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001237.str

NMR-STAR

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Structure file (mol/sdf):

bmse001237.mol

All files for

bmse001237

Time Domain Data:

bmse001237.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 Avance III - 500MHz

Atom ID	Value	Ambiguity Code
C1	17.0692	1
C2	26.8943	1
C3	49.2583	1
C4	124.1482	1
C5	138.5734	1
C6	150.7287	1
C7	166.72	1
C8	122.5572	1
C9	121.2743	1
C10	179.5176	1
C11	149.9042	1
C12	175.0495	1
H18	1.3969	1
H19	1.3969	1
H20	1.3969	1
H21	2.6064	1
H22	2.6064	1
H23	2.6064	1
H24	4.4085	1
H25	4.4085	1
H26	7.2766	1
H27	8.3671	1
H28	8.5257	1

NMR experiments

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

Download time domain data: bmse001237_1.zip

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

Spectrum for experiment #2: 2D 1H-1H TOCSY

Download time domain data: bmse001237_2.zip

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

Download time domain data: bmse001237_3.zip

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

Download time domain data: bmse001237_4.zip

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

Download time domain data: bmse001237_5.zip

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

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

Download time domain data: bmse001237_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001237_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC

Download time domain data: bmse001237_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY

Download time domain data: bmse001237_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001237_10.zip