5-methoxy-3-indoleacetic Acid (C11H11NO3)
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.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000694.molAll files for
bmse000694Time Domain Data:
bmse000694.zipView 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
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
