2-naphthoic Acid (C11H8O2)

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BMRB entry bmse000693

Entry DOI: doi:10.13018/BMSE000693
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000693.str

NMR-STAR

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Structure file (mol/sdf):

bmse000693.mol

All files for

bmse000693

Time Domain Data:

bmse000693.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 ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C9	C3	136.543	4
C9	C3	133.578	4
C8	C4	136.543	4
C8	C4	133.578	4
C7	C5	131.75	1
C10	C6	129.016	1
C5	C7	129.997	4
C5	C7	128.853	4
C5	C7	128.778	4
C5	C7	128.482	4
C5	C7	127.333	4
C5	C7	126.141	4
C4	C8	129.997	4
C4	C8	128.853	4
C4	C8	128.778	4
C4	C8	128.482	4
C4	C8	127.333	4
C4	C8	126.141	4
C3	C9	129.997	4
C3	C9	128.853	4
C3	C9	128.778	4
C3	C9	128.482	4
C3	C9	127.333	4
C3	C9	126.141	4
C6	C10	129.997	4
C6	C10	128.853	4
C6	C10	128.778	4
C6	C10	128.482	4
C6	C10	127.333	4
C6	C10	126.141	4
C2	C11	129.997	4
C2	C11	128.853	4
C2	C11	128.778	4
C2	C11	128.482	4
C2	C11	127.333	4
C2	C11	126.141	4
C1	C12	129.997	4
C1	C12	128.853	4
C1	C12	128.778	4
C1	C12	128.482	4
C1	C12	127.333	4
C1	C12	126.141	4
C11	C13	129.997	4
C11	C13	128.853	4
C11	C13	128.778	4
C11	C13	128.482	4
C11	C13	127.333	4
C11	C13	126.141	4
H20	H14	8.601	1
H18	H15	8.045	4
H18	H15	7.966	4
H18	H15	7.902	4
H17	H16	8.045	4
H17	H16	7.966	4
H17	H16	7.902	4
H16	H17	8.045	4
H16	H17	7.966	4
H16	H17	7.902	4
H19	H18	8.045	4
H19	H18	7.966	4
H19	H18	7.902	4
H15	H19	7.581	4
H15	H19	7.535	4
H14	H20	7.581	4
H14	H20	7.535	4

NMR experiments

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

Download time domain data: bmse000693_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000693_2.zip

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

Download time domain data: bmse000693_3.zip

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

Download time domain data: bmse000693_4.zip

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

Download time domain data: bmse000693_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000693_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000693_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000693_8.zip