Pentadecanoic Acid (C15H30O2)

BMRB entry bmse000558

Entry DOI: doi:10.13018/BMSE000558
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

NMR-STAR

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Structure file (mol/sdf):

All files for

bmse000558

Time Domain Data:

Sample and instrument details are given with the spectrum

Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C8	C3	34.585	4
C7	C4	32.307	4
C9	C5	32.248	4
C6	C6	32.095	4
C10	C7	32.019	4
C5	C8	31.898	4
C11	C9	31.716	4
C4	C10	34.585	4
C12	C11	32.307	4
C3	C12	32.248	4
C13	C13	27.327	1
C2	C14	25.355	1
C14	C15	36.707	1
C1	C16	16.776	1
C15	C17	182.788	1
H33	H18	1.256	4
H34	H19	1.256	4
H31	H20	1.256	4
H32	H21	1.256	4
H35	H22	1.256	4
H36	H23	1.256	4
H29	H24	1.256	4
H30	H25	1.256	4
H37	H26	1.256	4
H38	H27	1.256	4
H27	H28	1.256	4
H28	H29	1.256	4
H39	H30	1.256	4
H40	H31	1.256	4
H25	H32	1.256	4
H26	H33	1.256	4
H41	H34	1.256	4
H42	H35	1.256	4
H23	H36	1.256	4
H24	H37	1.256	4
H43	H38	1.631	1
H44	H39	1.631	1
H21	H40	1.256	4
H22	H41	1.256	4
H45	H42	2.347	1
H46	H43	2.347	1
H20	H44	0.880	1
H18	H45	0.880	1
H19	H46	0.880	1

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000558_8.zip