(1R)-(-)-myrtenal (C10H14O)

(1R)-(-)-myrtenal bmse000534 - Data

View large 3D structure

BMRB entry bmse000534

Entry DOI: doi:10.13018/BMSE000534
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000534.str

NMR-STAR

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Structure file (mol/sdf):

bmse000534.mol

All files for

bmse000534

Time Domain Data:

bmse000534.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 - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C10C269.6831
C8C343.3191
C9C440.7391
C5C535.6824
C4C633.7544
C7C7154.1941
C1C828.3172
C2C923.5682
C3C10150.5401
C6C11193.9951
H24H122.1931
H25H132.8691
H21H142.5544
H22H152.4934
H19H162.5544
H20H172.4934
H13H181.3442
H14H190.7472
H12H201.3442
H17H210.7472
H15H221.3442
H16H230.7472
H18H246.7161
H23H259.4431

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse000534_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY
Download time domain data: bmse000534_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse000534_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse000534_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse000534_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC
Download time domain data: bmse000534_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC
Download time domain data: bmse000534_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY
Download time domain data: bmse000534_8.zip