Rosmarinic Acid (C18H16O8)

View large 3D structure

BMRB entry bmse000648

Entry DOI: doi:10.13018/BMSE000648
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000648.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000648.mol

All files for

bmse000648

Time Domain Data:

bmse000648.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C9C938.1991
C16C1074.8941
C11C11129.5394
C8C12117.8744
C2C13123.4804
C18C14173.7911
C15C15150.0334
C5C16116.7934
C13C17147.0994
C17C18168.7641
C10C19130.9434
C6C20114.6851
C3C21148.0471
C7C22115.5064
C1C23122.1084
C14C24146.4504
C4C25116.5914
C12C26145.5754
H35H273.0541
H36H283.0541
H37H295.1901
H34H307.0434
H28H316.7704
H31H326.7704
H32H336.2641
H29H347.5521
H33H356.7704
H27H366.7014
H30H376.7014

NMR experiments

1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000648_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000648_2.zip

3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000648_3.zip

4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000648_4.zip

5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000648_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000648_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 7
Download time domain data: bmse000648_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 8
Download time domain data: bmse000648_8.zip