Ethacrynic Acid (C13H12O4Cl2)
BMRB entry bmse000134
Entry DOI: doi:10.13018/BMSE000134
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000134.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000134.molAll files for
bmse000134Time Domain Data:
bmse000134.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 14.537 | 1 |
| C2 | C2 | 134.641 | 1 |
| C4 | C3 | 130.646 | 4 |
| C5 | C4 | 113.553 | 4 |
| C3 | C5 | 25.807 | 1 |
| C6 | C6 | 70.374 | 1 |
| C10 | C12 | 177.983 | 1 |
| C13 | C13 | 202.313 | 1 |
| H22 | H20 | 1.065 | 1 |
| H20 | H21 | 1.065 | 1 |
| H21 | H22 | 1.065 | 1 |
| H23 | H23 | 6.078 | 2 |
| H24 | H24 | 5.696 | 2 |
| H27 | H25 | 7.263 | 4 |
| H28 | H26 | 6.909 | 4 |
| H25 | H27 | 2.366 | 1 |
| H26 | H28 | 2.366 | 1 |
| H29 | H29 | 4.621 | 1 |
| H30 | H30 | 4.621 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
