Thiram (C6H12N2S4)
BMRB entry bmse000928
Entry DOI: doi:10.13018/BMSE000928
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000928.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000928.molAll files for
bmse000928Time Domain Data:
bmse000928.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C7 | 47.571 | 1 |
| C1 | C7 | 42.055 | 1 |
| C2 | C8 | 47.571 | 1 |
| C2 | C8 | 42.055 | 1 |
| C3 | C9 | 47.571 | 1 |
| C3 | C9 | 42.055 | 1 |
| C4 | C10 | 47.571 | 1 |
| C4 | C10 | 42.055 | 1 |
| C5 | C11 | 193.664 | 1 |
| C6 | C12 | 193.664 | 1 |
| H15 | H13 | 3.624 | 1 |
| H13 | H14 | 3.624 | 1 |
| H14 | H15 | 3.624 | 1 |
| H16 | H16 | 3.624 | 1 |
| H17 | H17 | 3.624 | 1 |
| H18 | H18 | 3.624 | 1 |
| H19 | H19 | 3.624 | 1 |
| H20 | H20 | 3.624 | 1 |
| H21 | H21 | 3.624 | 1 |
| H22 | H22 | 3.624 | 1 |
| H24 | H23 | 3.624 | 1 |
| H23 | H24 | 3.624 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
