Octanal (C8H16O)

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BMRB entry bmse000851

Entry DOI: doi:10.13018/BMSE000851
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000851.str

NMR-STAR

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Structure file (mol/sdf):

bmse000851.mol

All files for

bmse000851

Time Domain Data:

bmse000851.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C4C231.6294
C4C229.1244
C4C229.0284
C5C331.6294
C5C329.1244
C5C329.0284
C3C431.6294
C3C429.1244
C3C429.0284
C6C522.0771
C2C622.5961
C7C743.9351
C1C814.0771
C8C9203.0901
H17H101.2954
H18H111.2954
H19H121.2954
H20H131.2954
H15H141.2954
H16H151.2954
H21H161.6311
H22H171.6311
H13H181.2954
H14H191.2954
H23H202.4251
H24H212.4251
H12H220.8831
H10H230.8831
H11H240.8831
H25H259.7681

NMR experiments

1: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000851_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000851_2.zip

3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000851_3.zip

4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000851_4.zip

5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000851_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000851_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000851_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000851_8.zip