Petroselinic Acid (C18H34O2)

View large 3D structure

BMRB entry bmse000852

Entry DOI: doi:10.13018/BMSE000852
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000852.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000852.mol

All files for

bmse000852

Time Domain Data:

bmse000852.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C333.2014
C7C331.1424
C7C331.0094
C7C330.9164
C7C330.8864
C7C330.7904
C7C330.6084
C7C330.4984
C7C328.2724
C7C323.8654
C6C433.2014
C6C431.1424
C6C431.0094
C6C430.9164
C6C430.8864
C6C430.7904
C6C430.6084
C6C430.4984
C6C428.2724
C6C423.8654
C8C533.2014
C8C531.1424
C8C531.0094
C8C530.9164
C8C530.8864
C8C530.7904
C8C530.6084
C8C530.4984
C8C528.2724
C8C523.8654
C5C633.2014
C5C631.1424
C5C631.0094
C5C630.9164
C5C630.8864
C5C630.7904
C5C630.6084
C5C630.4984
C5C628.2724
C5C623.8654
C9C733.2014
C9C731.1424
C9C731.0094
C9C730.9164
C9C730.8864
C9C730.7904
C9C730.6084
C9C730.4984
C9C728.2724
C9C723.8654
C4C833.2014
C4C831.1424
C4C831.0094
C4C830.9164
C4C830.8864
C4C830.7904
C4C830.6084
C4C830.4984
C4C828.2724
C4C823.8654
C10C933.2014
C10C931.1424
C10C931.0094
C10C930.9164
C10C930.8864
C10C930.7904
C10C930.6084
C10C930.4984
C10C928.2724
C10C923.8654
C3C1033.2014
C3C1031.1424
C3C1031.0094
C3C1030.9164
C3C1030.8864
C3C1030.7904
C3C1030.6084
C3C1030.4984
C3C1028.2724
C3C1023.8654
C11C1133.2014
C11C1131.1424
C11C1131.0094
C11C1130.9164
C11C1130.8864
C11C1130.7904
C11C1130.6084
C11C1130.4984
C11C1128.2724
C11C1123.8654
C2C1233.2014
C2C1231.1424
C2C1231.0094
C2C1230.9164
C2C1230.8864
C2C1230.7904
C2C1230.6084
C2C1230.4984
C2C1228.2724
C2C1223.8654
C12C13130.9344
C12C13130.8784
C14C1433.2014
C14C1431.1424
C14C1431.0094
C14C1430.9164
C14C1430.8864
C14C1430.7904
C14C1430.6084
C14C1430.4984
C14C1428.2724
C14C1423.8654
C15C1533.2014
C15C1531.1424
C15C1531.0094
C15C1530.9164
C15C1530.8864
C15C1530.7904
C15C1530.6084
C15C1530.4984
C15C1528.2724
C15C1523.8654
C1C1614.5721
C13C17130.9344
C13C17130.8784
C16C1827.6401
C17C1939.3111
C18C20183.0941

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000852_1.zip

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

Array spectrum for 2
Download time domain data: bmse000852_2.zip

3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000852_3.zip

4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000852_4.zip

5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000852_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000852_6.zip

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

Array spectrum for 7
Download time domain data: bmse000852_7.zip

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

Array spectrum for 8
Download time domain data: bmse000852_8.zip