Cacodylic Acid (C2H7O2As)
BMRB entry bmse000786
Entry DOI: doi:10.13018/BMSE000786
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000786.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000786.molAll files for
bmse000786Time Domain Data:
bmse000786.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C4 | 20.118 | 1 |
| C2 | C5 | 20.118 | 1 |
| H7 | H6 | 1.620 | 1 |
| H8 | H7 | 1.620 | 1 |
| H6 | H8 | 1.620 | 1 |
| H11 | H9 | 1.620 | 1 |
| H9 | H10 | 1.620 | 1 |
| H10 | H11 | 1.620 | 1 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
