BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Ethyl Heptanoate (C9H18O2)

View large 3D structure

BMRB entry bmse000550

Entry DOI: doi:10.13018/BMSE000550
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file: bmse000550.str
NMR-STAR interactive viewer
Mol file: bmse000550.mol
All files for bmse000550
Time Domain Data: bmse000550.zip

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
C6C331.7781
C5C434.4241
C7C527.9131
C3C625.4451
C8C737.3631
C1C816.9801
C9C9176.8931
C4C1063.1051
C2C1117.2171
H24H121.2944
H25H131.2944
H22H141.2944
H23H151.2944
H26H161.6161
H27H171.6161
H18H181.2944
H19H191.2944
H28H202.2861
H29H212.2861
H14H220.8831
H13H230.8831
H12H240.8831
H20H254.1221
H21H264.1221
H15H271.2944
H16H281.2944
H17H291.2944

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: bmse000550_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: bmse000550_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: bmse000550_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: bmse000550_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: bmse000550_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: bmse000550_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: bmse000550_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: bmse000550_8.zip