Undecanoic Acid (C11H22O2)

View large 3D structure

BMRB entry bmse000563

Entry DOI: doi:10.13018/BMSE000563
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000563.str

NMR-STAR

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Structure file (mol/sdf):

bmse000563.mol

All files for

bmse000563

Time Domain Data:

bmse000563.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
C6C332.2974
C5C429.9534
C7C529.8404
C4C629.7084
C8C729.6464
C3C829.4644
C9C925.0751
C2C1023.0841
C10C1134.5021
C1C1214.5131
C11C13180.8021
H25H141.2854
H26H151.2854
H23H161.2854
H24H171.2854
H27H181.2854
H28H191.2854
H21H201.2854
H22H211.2854
H29H221.2854
H30H231.2854
H19H241.2854
H20H251.2854
H31H261.6541
H32H271.6541
H17H281.2854
H18H291.2854
H33H302.3691
H34H312.3691
H16H320.9021
H14H330.9021
H15H340.902

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000563_1.zip

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

Array spectrum for 2
Download time domain data: bmse000563_2.zip

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

Array spectrum for 3
Download time domain data: bmse000563_3.zip

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

Array spectrum for 4
Download time domain data: bmse000563_4.zip

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

Array spectrum for 5
Download time domain data: bmse000563_5.zip

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

Array spectrum for 6
Download time domain data: bmse000563_6.zip

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

Array spectrum for 7
Download time domain data: bmse000563_7.zip

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

Array spectrum for 8
Download time domain data: bmse000563_8.zip