5-methoxy-3-indoleacetic Acid (C11H11NO3)

5-methoxy-3-indoleacetic Acid bmse000694 - Data

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BMRB entry bmse000694

Entry DOI: doi:10.13018/BMSE000694
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000694.str

NMR-STAR

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Structure file (mol/sdf):

bmse000694.mol

All files for

bmse000694

Time Domain Data:

bmse000694.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	C5	132.786	4
C7	C6	108.113	1
C10	C7	128.575	4
C6	C8	124.757	1
C4	C9	32.071	1
C5	C10	100.996	1
C3	C11	112.540	4
C8	C12	154.582	1
C2	C13	112.359	4
C11	C14	175.635	1
C1	C15	55.904	1
H24	H16	7.136	1
H21	H18	3.688	1
H22	H19	3.688	1
H23	H20	7.054	1
H20	H21	7.244	4
H19	H22	6.759	4
H18	H23	3.820	1
H17	H24	3.820	1
H16	H25	3.820	1

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: bmse000694_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: bmse000694_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: bmse000694_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: bmse000694_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: bmse000694_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: bmse000694_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: bmse000694_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: bmse000694_8.zip