Bactobolin (C14H20Cl2N2O6)

Bactobolin bmse001217 - Data

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BMRB entry bmse001217

Entry DOI: doi:10.13018/BMSE001217
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001217.str

NMR-STAR

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Structure file (mol/sdf):

bmse001217.mol

All files for

bmse001217

Time Domain Data:

bmse001217.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C120.23121
C220.91671
C342.21411
C451.72211
C5183.83221
C671.79121
C788.9561
C841.72011
C974.15111
C1049.42061
C11174.17461
C12170.44171
C1377.44811
C1487.11881
H251.52921
H261.52921
H271.52921
H281.67281
H291.67281
H301.67281
H312.31882
H322.79372
H334.11621
H343.91751
H353.02961
H363.1251
H374.83911
H386.11411

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001217_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg 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: bmse001217_2.zip

3: 1D 13C
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001217_3.zip

4: 1D DEPT90
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001217_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001217_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg 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: bmse001217_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001217_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg 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: bmse001217_8.zip

9: 2D 1H-1H COSY
Sample: 5mg 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: bmse001217_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg 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: bmse001217_10.zip