Thiamin (C12H17N4OS+)
BMRB entry bmse000274
Entry DOI: doi:10.13018/BMSE000274
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000274.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000274.molAll files for
bmse000274Time Domain Data:
bmse000274.zipView the GISSMO record for this entry.
Sample 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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | C7 | 63.126 | 1 |
| C3 | C8 | 31.925 | 1 |
| C6 | C9 | 53.757 | 1 |
| C2 | C10 | 26.763 | 1 |
| C1 | C11 | 13.852 | 1 |
| C9 | C12 | 171.726 | 1 |
| C12 | C13 | 164.516 | 1 |
| C11 | C14 | 145.552 | 4 |
| C11 | C14 | 138.738 | 4 |
| C8 | C15 | 145.552 | 4 |
| C8 | C15 | 138.738 | 4 |
| C10 | C16 | 107.190 | 1 |
| C5 | C18 | 159.897 | 1 |
| H27 | H22 | 3.891 | 1 |
| H28 | H23 | 3.891 | 1 |
| H25 | H24 | 3.193 | 1 |
| H26 | H25 | 3.193 | 1 |
| H30 | H26 | 5.458 | 1 |
| H31 | H27 | 5.458 | 1 |
| H24 | H28 | 2.490 | 1 |
| H22 | H29 | 2.490 | 1 |
| H23 | H30 | 2.490 | 1 |
| H20 | H31 | 2.578 | 1 |
| H19 | H32 | 2.578 | 1 |
| H21 | H33 | 2.578 | 1 |
| H29 | H35 | 8.066 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
