N-(3-indolylacetyl)-L-alanine (C13H14N2O3)
BMRB entry bmse000687
Entry DOI: doi:10.13018/BMSE000687
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000687.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000687.molAll files for
bmse000687Time Domain Data:
bmse000687.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 | C6 | 108.696 | 1 |
| C10 | C7 | 128.161 | 1 |
| C6 | C8 | 33.545 | 1 |
| C11 | C9 | 137.653 | 1 |
| C7 | C10 | 124.456 | 1 |
| C12 | C11 | 173.712 | 1 |
| C8 | C12 | 48.928 | 1 |
| C4 | C13 | 119.078 | 1 |
| C5 | C14 | 111.985 | 1 |
| C2 | C15 | 119.477 | 1 |
| C3 | C16 | 122.036 | 1 |
| C1 | C17 | 17.878 | 1 |
| C13 | C18 | 175.271 | 1 |
| H26 | H19 | 3.691 | 1 |
| H27 | H20 | 3.691 | 1 |
| H28 | H21 | 7.187 | 1 |
| H29 | H23 | 4.413 | 1 |
| H24 | H24 | 7.542 | 1 |
| H25 | H26 | 7.342 | 1 |
| H22 | H27 | 6.977 | 1 |
| H19 | H28 | 1.335 | 1 |
| H20 | H29 | 1.335 | 1 |
| H21 | H30 | 1.335 | 1 |
| H23 | H31 | 7.059 | 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
