IPTG (C9H18O5S)
BMRB entry bmse000829
Entry DOI: doi:10.13018/BMSE000829
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich
NMR-STAR file:
bmse000829.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000829.molAll files for
bmse000829Time Domain Data:
bmse000829.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C7 | 76.7 | 1 |
| C6 | C8 | 71.51 | 1 |
| C8 | C9 | 72.49 | 1 |
| C5 | C10 | 81.52 | 1 |
| C9 | C11 | 87.83 | 1 |
| C3 | C12 | 63.74 | 1 |
| C4 | C13 | 38.06 | 1 |
| C1 | C14 | 25.866 | 2 |
| C1 | C14 | 25.783 | 2 |
| C2 | C15 | 25.866 | 2 |
| C2 | C15 | 25.783 | 2 |
| H27 | H16 | 3.67 | 1 |
| H26 | H17 | 3.97 | 1 |
| H28 | H18 | 3.51 | 1 |
| H25 | H19 | 3.72 | 4 |
| H29 | H20 | 4.55 | 1 |
| H22 | H21 | 3.72 | 4 |
| H23 | H22 | 3.72 | 4 |
| H24 | H23 | 3.26 | 1 |
| H19 | H27 | 1.3 | 1 |
| H17 | H28 | 1.3 | 1 |
| H16 | H29 | 1.3 | 1 |
| H18 | H30 | 1.3 | 1 |
| H21 | H31 | 1.3 | 1 |
| H20 | H32 | 1.3 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
