Stearic Acid (C18H36O2)

View large 3D structure

BMRB entry bmse000485

Entry DOI: doi:10.13018/BMSE000485
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000485.str

NMR-STAR

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Structure file (mol/sdf):

bmse000485.mol

All files for

bmse000485

Time Domain Data:

bmse000485.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
C9C331.9294
C10C429.6894
C8C529.4334
C11C629.3654
C7C729.2404
C12C829.0614
C6C931.9294
C13C1029.6894
C5C1129.4334
C14C1229.3654
C4C1329.2404
C15C1429.0614
C3C1531.9294
C16C1627.3341
C2C1725.3571
C17C1836.6971
C1C1916.7791
C18C20182.7771
H38H211.2544
H39H221.2544
H40H231.2544
H41H241.2544
H36H251.2544
H37H261.2544
H42H271.2544
H43H281.2544
H34H291.2544
H35H301.2544
H44H311.2544
H45H321.2544
H32H331.2544
H33H341.2544
H46H351.2544
H47H361.2544
H30H371.2544
H31H381.2544
H48H391.2544
H49H401.2544
H28H411.2544
H29H421.2544
H50H431.2544
H51H441.2544
H26H451.2544
H27H461.2544
H52H471.6311
H53H481.6311
H24H491.2544
H25H501.2544
H54H512.3461
H55H522.3461
H23H530.8801
H21H540.8801
H22H550.8801

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000485_1.zip

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

Array spectrum for 2
Download time domain data: bmse000485_2.zip

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

Array spectrum for 3
Download time domain data: bmse000485_3.zip

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

Array spectrum for 4
Download time domain data: bmse000485_4.zip

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

Array spectrum for 5
Download time domain data: bmse000485_5.zip

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

Array spectrum for 6
Download time domain data: bmse000485_6.zip

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

Array spectrum for 7
Download time domain data: bmse000485_7.zip

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

Array spectrum for 8
Download time domain data: bmse000485_8.zip