Retinoic Acid (C20H28O2)

View large 3D structure

BMRB entry bmse000562

Entry DOI: doi:10.13018/BMSE000562
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000562.str

NMR-STAR

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Structure file (mol/sdf):

bmse000562.mol

All files for

bmse000562

Time Domain Data:

bmse000562.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
C20C334.4721
C13C439.8061
C7C519.4191
C18C6137.8721
C10C733.3311
C17C8130.3871
C4C929.1721
C5C1029.1721
C12C11129.2261
C3C1221.9721
C11C13137.4191
C15C14140.4781
C1C1513.1561
C8C16129.6161
C6C17132.0661
C9C18135.1131
C16C19155.4961
C2C2014.2851
C14C21117.8491
C19C22172.4671
H47H231.4711
H48H241.4711
H39H251.6201
H40H261.6201
H43H272.0204
H44H282.0204
H33H291.0321
H32H301.0321
H34H311.0321
H37H321.0321
H35H331.0321
H36H341.0321
H46H356.3064
H30H361.7181
H29H371.7181
H31H381.7181
H45H396.1474
H25H402.0204
H24H412.0204
H23H422.0204
H41H436.1474
H38H447.0471
H42H456.3064
H28H462.3691
H26H472.3691
H27H482.3691
H49H495.8001

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: bmse000562_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: bmse000562_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: bmse000562_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: bmse000562_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: bmse000562_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: bmse000562_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: bmse000562_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: bmse000562_8.zip