Epsilon-caprolactam (C6H11NO)
BMRB entry bmse000372
Entry DOI: doi:10.13018/BMSE000372
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000372.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000372.molAll files for
bmse000372Time Domain Data:
bmse000372.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 |
|---|---|---|---|
| C1 | C3 | 32.465 | 1 |
| C3 | C4 | 31.037 | 1 |
| C2 | C5 | 25.228 | 1 |
| C5 | C6 | 45.041 | 1 |
| C4 | C7 | 38.136 | 1 |
| C6 | C8 | 185.473 | 1 |
| H9 | H9 | 1.756 | 2 |
| H10 | H10 | 1.756 | 2 |
| H13 | H11 | 1.61 | 4 |
| H14 | H12 | 1.61 | 4 |
| H11 | H13 | 1.61 | 4 |
| H12 | H14 | 1.61 | 4 |
| H17 | H15 | 3.237 | 2 |
| H18 | H16 | 3.237 | 2 |
| H15 | H17 | 2.463 | 2 |
| H16 | H18 | 2.463 | 2 |
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
