Palmitoleic Acid (C16H30O2)

View large 3D structure

BMRB entry bmse000926

Entry DOI: doi:10.13018/BMSE000926
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000926.str

NMR-STAR

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Structure file (mol/sdf):

bmse000926.mol

All files for

bmse000926

Time Domain Data:

bmse000926.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom ID	Author Nomenclature	Value	Ambiguity Code
C11	C3	31.790	4
C11	C3	29.738	4
C11	C3	29.675	4
C11	C3	29.147	4
C11	C3	29.067	4
C11	C3	29.030	4
C11	C3	29.000	4
C11	C3	27.223	4
C11	C3	27.152	4
C11	C3	22.672	4
C12	C4	31.790	4
C12	C4	29.738	4
C12	C4	29.675	4
C12	C4	29.147	4
C12	C4	29.067	4
C12	C4	29.030	4
C12	C4	29.000	4
C12	C4	27.223	4
C12	C4	27.152	4
C12	C4	22.672	4
C10	C5	31.790	4
C10	C5	29.738	4
C10	C5	29.675	4
C10	C5	29.147	4
C10	C5	29.067	4
C10	C5	29.030	4
C10	C5	29.000	4
C10	C5	27.223	4
C10	C5	27.152	4
C10	C5	22.672	4
C13	C6	31.790	4
C13	C6	29.738	4
C13	C6	29.675	4
C13	C6	29.147	4
C13	C6	29.067	4
C13	C6	29.030	4
C13	C6	29.000	4
C13	C6	27.223	4
C13	C6	27.152	4
C13	C6	22.672	4
C9	C7	31.790	4
C9	C7	29.738	4
C9	C7	29.675	4
C9	C7	29.147	4
C9	C7	29.067	4
C9	C7	29.030	4
C9	C7	29.000	4
C9	C7	27.223	4
C9	C7	27.152	4
C9	C7	22.672	4
C14	C8	24.65	1
C4	C9	31.790	4
C4	C9	29.738	4
C4	C9	29.675	4
C4	C9	29.147	4
C4	C9	29.067	4
C4	C9	29.030	4
C4	C9	29.000	4
C4	C9	27.223	4
C4	C9	27.152	4
C4	C9	22.672	4
C5	C10	31.790	4
C5	C10	29.738	4
C5	C10	29.675	4
C5	C10	29.147	4
C5	C10	29.067	4
C5	C10	29.030	4
C5	C10	29.000	4
C5	C10	27.223	4
C5	C10	27.152	4
C5	C10	22.672	4
C3	C11	31.790	4
C3	C11	29.738	4
C3	C11	29.675	4
C3	C11	29.147	4
C3	C11	29.067	4
C3	C11	29.030	4
C3	C11	29.000	4
C3	C11	27.223	4
C3	C11	27.152	4
C3	C11	22.672	4
C6	C12	31.790	4
C6	C12	29.738	4
C6	C12	29.675	4
C6	C12	29.147	4
C6	C12	29.067	4
C6	C12	29.030	4
C6	C12	29.000	4
C6	C12	27.223	4
C6	C12	27.152	4
C6	C12	22.672	4
C8	C13	130.022	4
C8	C13	129.730	4
C2	C14	31.790	4
C2	C14	29.738	4
C2	C14	29.675	4
C2	C14	29.147	4
C2	C14	29.067	4
C2	C14	29.030	4
C2	C14	29.000	4
C2	C14	27.223	4
C2	C14	27.152	4
C2	C14	22.672	4
C15	C15	34.05	1
C7	C16	130.022	4
C7	C16	129.730	4
C1	C17	14.13	1
C16	C18	180.21	1
H38	H19	2.012	4
H38	H19	1.310	4
H39	H20	2.012	4
H39	H20	1.310	4
H40	H21	2.012	4
H40	H21	1.310	4
H41	H22	2.012	4
H41	H22	1.310	4
H36	H23	2.012	4
H36	H23	1.310	4
H37	H24	2.012	4
H37	H24	1.310	4
H42	H25	2.012	4
H42	H25	1.310	4
H43	H26	2.012	4
H43	H26	1.310	4
H34	H27	2.012	4
H34	H27	1.310	4
H35	H28	2.012	4
H35	H28	1.310	4
H44	H29	1.634	1
H45	H30	1.634	1
H26	H31	2.012	4
H26	H31	1.310	4
H27	H32	2.012	4
H27	H32	1.310	4
H28	H33	2.012	4
H28	H33	1.310	4
H29	H34	2.012	4
H29	H34	1.310	4
H24	H35	2.012	4
H24	H35	1.310	4
H25	H36	2.012	4
H25	H36	1.310	4
H30	H37	2.012	4
H30	H37	1.310	4
H31	H38	2.012	4
H31	H38	1.310	4
H33	H39	5.347	4
H22	H40	2.012	4
H22	H40	1.310	4
H23	H41	2.012	4
H23	H41	1.310	4
H46	H42	2.350	1
H47	H43	2.350	1
H32	H44	5.347	4
H20	H45	0.884	1
H21	H46	0.884	1
H19	H47	0.884	1

NMR experiments

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

Download time domain data: bmse000926_1.zip

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

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

Download time domain data: bmse000926_2.zip

3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000926_3.zip

4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000926_4.zip

5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000926_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC

Download time domain data: bmse000926_6.zip

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

Spectrum for experiment #7: 2D [1H,13C]-HMBC

Download time domain data: bmse000926_7.zip

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

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000926_8.zip

9: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #9: 2D [1H,13C]-HMQC

Download time domain data: bmse000926_9.zip