3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (C18H22I3N3O8)

3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide bmse001161 - Data

View large 3D structure

BMRB entry bmse001161

Entry DOI: doi:10.13018/BMSE001161
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001161.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001161.mol

All files for

bmse001161

Time Domain Data:

bmse001161.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 IDValueAmbiguity Code
C1557.28941
C1672.99311
C1772.99311
C1874.20481
C1992.79911
C2063.28641
C21176.51331
C22146.89411
C23107.5241
C2499.59621
C25152.58121
C26151.64931
C2797.64961
C2836.74041
C29174.64981
C30175.97331
C3125.0191
C3224.37871
H334.05811
H343.52641
H353.83861
H363.91061
H375.48241
H393.80432
H403.85922
H463.13091
H473.13091
H483.13091
H492.27311
H502.27311
H512.27311
H521.8951
H531.8951
H541.8951

NMR experiments

1: 1D 1H
Sample: 100mM 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: bmse001161_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: bmse001161_2.zip

3: 1D 13C
Sample: 100mM 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: bmse001161_3.zip

4: 1D DEPT90
Sample: 100mM 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: bmse001161_4.zip

5: 1D DEPT135
Sample: 100mM 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: bmse001161_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: bmse001161_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: bmse001161_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: bmse001161_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: bmse001161_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: bmse001161_10.zip