Indole-3-pyruvic Acid (C11H9NO3)
BMRB entry bmse000646
Entry DOI: doi:10.13018/BMSE000646
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000646.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000646.molAll files for
bmse000646Time Domain Data:
bmse000646.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C5 | 111.694 | 1 |
| C8 | C6 | 128.570 | 1 |
| C9 | C7 | 137.687 | 1 |
| C5 | C8 | 106.010 | 1 |
| C6 | C9 | 128.959 | 1 |
| C3 | C10 | 119.306 | 1 |
| C4 | C11 | 112.660 | 1 |
| C1 | C12 | 120.974 | 1 |
| C2 | C13 | 123.229 | 1 |
| C10 | C14 | 168.878 | 1 |
| C11 | C15 | 138.932 | 1 |
| H20 | H16 | 6.947 | 1 |
| H21 | H17 | 6.947 | 1 |
| H22 | H18 | 7.944 | 1 |
| H18 | H20 | 7.695 | 1 |
| H19 | H21 | 7.382 | 1 |
| H16 | H22 | 7.123 | 4 |
| H17 | H23 | 7.123 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
