Indole (C8H7N)
BMRB entry bmse000097
Entry DOI: doi:10.13018/BMSE000097
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000097.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000097.molAll files for
bmse000097Time Domain Data:
bmse000097.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| H15 | H15 | 7.097 | 1 |
| C1 | C1 | 122.027 | 1 |
| C2 | C2 | 124.201 | 1 |
| C3 | C3 | 122.954 | 1 |
| C4 | C4 | 113.254 | 1 |
| C5 | C5 | 104.816 | 1 |
| C6 | C6 | 126.360 | 1 |
| H10 | H10 | 7.051 | 1 |
| H11 | H11 | 7.126 | 1 |
| H12 | H12 | 7.583 | 1 |
| H13 | H13 | 7.299 | 1 |
| H14 | H14 | 6.482 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000097/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000097/nmr/set01/spectra/1H_13C_HSQC.png)