BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-isochromanone (C9H8O2)

View large 3D structure

BMRB entry bmse000539

Entry DOI: doi:10.13018/BMSE000539
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file: bmse000539.str
NMR-STAR interactive viewer
Mol file: bmse000539.mol
All files for bmse000539
Time Domain Data: bmse000539.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C3134.2204
C7C3133.6444
C8C4134.2204
C8C4133.6444
C5C538.8861
C6C672.7621
C3C7129.7614
C3C7127.3664
C4C8129.7614
C4C8127.3664
C9C9173.3561
C1C10131.5044
C1C10130.0494
C2C11131.5044
C2C11130.0494
H16H123.7181
H17H133.7181
H18H145.3191
H19H155.3191
H14H167.2374
H15H177.2374
H12H187.3314
H13H197.3314

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 1
Download time domain data: bmse000539_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 2
Download time domain data: bmse000539_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 3
Download time domain data: bmse000539_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 4
Download time domain data: bmse000539_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 5
Download time domain data: bmse000539_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 6
Download time domain data: bmse000539_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 7
Download time domain data: bmse000539_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

 spectrum for 8
Download time domain data: bmse000539_8.zip