1-Octanol (C8H18O)

View large 3D structure

BMRB entry bmse000970

Entry DOI: doi:10.13018/BMSE000970
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000970.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000970.mol

All files for

bmse000970

Time Domain Data:

bmse000970.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C5C231.8194
C5C229.3994
C5C229.2884
C4C331.8194
C4C329.3994
C4C329.2884
C6C425.7401
C3C531.8194
C3C529.3994
C3C529.2884
C7C632.8031
C2C722.6681
C8C863.1081
C1C914.1201
H19H101.3044
H20H111.3044
H17H121.3044
H18H131.3044
H21H141.3044
H22H151.3044
H15H161.3044
H16H171.3044
H23H181.5681
H24H191.5681
H13H201.3044
H14H211.3044
H25H223.6411
H26H233.6411
H12H240.8831
H10H250.8831
H11H260.8831

NMR experiments

1: 1D 1H, 2.0 mM
Sample: 2mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000970_1.zip

2: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000970_2.zip

3: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000970_3.zip

4: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000970_4.zip

5: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000970_5.zip

6: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000970_6.zip

7: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000970_7.zip

8: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000970_8.zip

9: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 9
Download time domain data: bmse000970_9.zip

10: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 10
Download time domain data: bmse000970_10.zip

11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 11
Download time domain data: bmse000970_11.zip