Myristic Acid (C14H28O2)

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BMRB entry bmse000737

Entry DOI: doi:10.13018/BMSE000737
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000737.str

NMR-STAR

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Structure file (mol/sdf):

bmse000737.mol

All files for

bmse000737

Time Domain Data:

bmse000737.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 ID	Author Nomenclature	Value	Ambiguity Code
C7	C3	31.929	4
C7	C3	29.681	4
C7	C3	29.652	4
C7	C3	29.601	4
C7	C3	29.442	4
C7	C3	29.37	4
C7	C3	29.252	4
C7	C3	29.06	4
C7	C3	22.707	4
C8	C4	31.929	4
C8	C4	29.681	4
C8	C4	29.652	4
C8	C4	29.601	4
C8	C4	29.442	4
C8	C4	29.37	4
C8	C4	29.252	4
C8	C4	29.06	4
C8	C4	22.707	4
C6	C5	31.929	4
C6	C5	29.681	4
C6	C5	29.652	4
C6	C5	29.601	4
C6	C5	29.442	4
C6	C5	29.37	4
C6	C5	29.252	4
C6	C5	29.06	4
C6	C5	22.707	4
C9	C6	31.929	4
C9	C6	29.681	4
C9	C6	29.652	4
C9	C6	29.601	4
C9	C6	29.442	4
C9	C6	29.37	4
C9	C6	29.252	4
C9	C6	29.06	4
C9	C6	22.707	4
C5	C7	31.929	4
C5	C7	29.681	4
C5	C7	29.652	4
C5	C7	29.601	4
C5	C7	29.442	4
C5	C7	29.37	4
C5	C7	29.252	4
C5	C7	29.06	4
C5	C7	22.707	4
C10	C8	31.929	4
C10	C8	29.681	4
C10	C8	29.652	4
C10	C8	29.601	4
C10	C8	29.442	4
C10	C8	29.37	4
C10	C8	29.252	4
C10	C8	29.06	4
C10	C8	22.707	4
C4	C9	31.929	4
C4	C9	29.681	4
C4	C9	29.652	4
C4	C9	29.601	4
C4	C9	29.442	4
C4	C9	29.37	4
C4	C9	29.252	4
C4	C9	29.06	4
C4	C9	22.707	4
C11	C10	31.929	4
C11	C10	29.681	4
C11	C10	29.652	4
C11	C10	29.601	4
C11	C10	29.442	4
C11	C10	29.37	4
C11	C10	29.252	4
C11	C10	29.06	4
C11	C10	22.707	4
C3	C11	31.929	4
C3	C11	29.681	4
C3	C11	29.652	4
C3	C11	29.601	4
C3	C11	29.442	4
C3	C11	29.37	4
C3	C11	29.252	4
C3	C11	29.06	4
C3	C11	22.707	4
C12	C12	24.671	1
C2	C13	31.929	4
C2	C13	29.681	4
C2	C13	29.652	4
C2	C13	29.601	4
C2	C13	29.442	4
C2	C13	29.37	4
C2	C13	29.252	4
C2	C13	29.06	4
C2	C13	22.707	4
C13	C14	34.061	1
C1	C15	14.143	1
C14	C16	180.217	1
H30	H17	1.255	4
H31	H18	1.255	4
H32	H19	1.255	4
H33	H20	1.255	4
H28	H21	1.255	4
H29	H22	1.255	4
H34	H23	1.255	4
H35	H24	1.255	4
H26	H25	1.255	4
H27	H26	1.255	4
H36	H27	1.255	4
H37	H28	1.255	4
H24	H29	1.255	4
H25	H30	1.255	4
H38	H31	1.255	4
H39	H32	1.255	4
H22	H33	1.255	4
H23	H34	1.255	4
H40	H35	1.631	1
H41	H36	1.631	1
H20	H37	1.255	4
H21	H38	1.255	4
H42	H39	2.349	1
H43	H40	2.349	1
H19	H41	0.88	1
H17	H42	0.88	1
H18	H43	0.88	1

NMR experiments

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

Download time domain data: bmse000737_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 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: bmse000737_2.zip

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

Download time domain data: bmse000737_3.zip

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

Download time domain data: bmse000737_4.zip

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

Download time domain data: bmse000737_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 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: bmse000737_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 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: bmse000737_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 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: bmse000737_8.zip