Epinephrine (C9H13NO3)
BMRB entry bmse000316
Entry DOI: doi:10.13018/BMSE000316
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Alexander Jacquet, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000316.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000316.molAll files for
bmse000316Time Domain Data:
bmse000316.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C5 | 71.061 | 1 |
| C6 | C6 | 134.763 | 1 |
| C5 | C7 | 57.239 | 1 |
| C4 | C8 | 116.583 | 1 |
| C2 | C9 | 121.201 | 1 |
| C8 | C10 | 147.086 | 4 |
| C3 | C11 | 119.066 | 1 |
| C7 | C12 | 147.086 | 4 |
| C1 | C13 | 35.662 | 1 |
| H22 | H14 | 4.931 | 1 |
| H20 | H15 | 3.271 | 2 |
| H21 | H16 | 3.271 | 2 |
| H19 | H17 | 6.953 | 1 |
| H17 | H18 | 6.856 | 1 |
| H18 | H20 | 6.938 | 1 |
| H16 | H22 | 2.755 | 2 |
| H14 | H23 | 2.755 | 2 |
| H15 | H24 | 2.755 | 2 |
NMR experiments
1: 1D 1H
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
