3-Nitrofluoranthene (C16H9NO2)
BMRB entry bmse000756
Entry DOI: doi:10.13018/BMSE000756
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000756.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000756.molAll files for
bmse000756Time Domain Data:
bmse000756.zipSample 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 |
|---|---|---|---|
| C16 | C4 | 144.095 | 4 |
| C16 | C4 | 143.902 | 4 |
| C16 | C4 | 140.641 | 4 |
| C16 | C4 | 137.294 | 4 |
| C16 | C4 | 137.099 | 4 |
| C16 | C4 | 133.101 | 4 |
| C16 | C4 | 122.690 | 4 |
| C13 | C5 | 144.095 | 4 |
| C13 | C5 | 143.902 | 4 |
| C13 | C5 | 140.641 | 4 |
| C13 | C5 | 137.294 | 4 |
| C13 | C5 | 137.099 | 4 |
| C13 | C5 | 133.101 | 4 |
| C13 | C5 | 122.690 | 4 |
| C12 | C6 | 144.095 | 4 |
| C12 | C6 | 143.902 | 4 |
| C12 | C6 | 140.641 | 4 |
| C12 | C6 | 137.294 | 4 |
| C12 | C6 | 137.099 | 4 |
| C12 | C6 | 133.101 | 4 |
| C12 | C6 | 122.690 | 4 |
| C11 | C7 | 144.095 | 4 |
| C11 | C7 | 143.902 | 4 |
| C11 | C7 | 140.641 | 4 |
| C11 | C7 | 137.294 | 4 |
| C11 | C7 | 137.099 | 4 |
| C11 | C7 | 133.101 | 4 |
| C11 | C7 | 122.690 | 4 |
| C10 | C8 | 144.095 | 4 |
| C10 | C8 | 143.902 | 4 |
| C10 | C8 | 140.641 | 4 |
| C10 | C8 | 137.294 | 4 |
| C10 | C8 | 137.099 | 4 |
| C10 | C8 | 133.101 | 4 |
| C10 | C8 | 122.690 | 4 |
| C14 | C9 | 144.095 | 4 |
| C14 | C9 | 143.902 | 4 |
| C14 | C9 | 140.641 | 4 |
| C14 | C9 | 137.294 | 4 |
| C14 | C9 | 137.099 | 4 |
| C14 | C9 | 133.101 | 4 |
| C14 | C9 | 122.690 | 4 |
| C8 | C10 | 122.690 | 4 |
| C8 | C10 | 121.869 | 4 |
| C8 | C10 | 121.325 | 4 |
| C8 | C10 | 118.082 | 4 |
| C8 | C10 | 131.573 | 4 |
| C8 | C10 | 129.612 | 4 |
| C8 | C10 | 128.318 | 4 |
| C8 | C10 | 127.289 | 4 |
| C8 | C10 | 127.633 | 4 |
| C15 | C11 | 144.095 | 4 |
| C15 | C11 | 143.902 | 4 |
| C15 | C11 | 140.641 | 4 |
| C15 | C11 | 137.294 | 4 |
| C15 | C11 | 137.099 | 4 |
| C15 | C11 | 133.101 | 4 |
| C15 | C11 | 122.690 | 4 |
| C6 | C12 | 122.690 | 4 |
| C6 | C12 | 121.869 | 4 |
| C6 | C12 | 121.325 | 4 |
| C6 | C12 | 118.082 | 4 |
| C6 | C12 | 131.573 | 4 |
| C6 | C12 | 129.612 | 4 |
| C6 | C12 | 128.318 | 4 |
| C6 | C12 | 127.289 | 4 |
| C6 | C12 | 127.633 | 4 |
| C7 | C13 | 122.690 | 4 |
| C7 | C13 | 121.869 | 4 |
| C7 | C13 | 121.325 | 4 |
| C7 | C13 | 118.082 | 4 |
| C7 | C13 | 131.573 | 4 |
| C7 | C13 | 129.612 | 4 |
| C7 | C13 | 128.318 | 4 |
| C7 | C13 | 127.289 | 4 |
| C7 | C13 | 127.633 | 4 |
| C5 | C14 | 122.690 | 4 |
| C5 | C14 | 121.869 | 4 |
| C5 | C14 | 121.325 | 4 |
| C5 | C14 | 118.082 | 4 |
| C5 | C14 | 131.573 | 4 |
| C5 | C14 | 129.612 | 4 |
| C5 | C14 | 128.318 | 4 |
| C5 | C14 | 127.289 | 4 |
| C5 | C14 | 127.633 | 4 |
| C4 | C15 | 122.690 | 4 |
| C4 | C15 | 121.869 | 4 |
| C4 | C15 | 121.325 | 4 |
| C4 | C15 | 118.082 | 4 |
| C4 | C15 | 131.573 | 4 |
| C4 | C15 | 129.612 | 4 |
| C4 | C15 | 128.318 | 4 |
| C4 | C15 | 127.289 | 4 |
| C4 | C15 | 127.633 | 4 |
| C9 | C16 | 122.690 | 4 |
| C9 | C16 | 121.869 | 4 |
| C9 | C16 | 121.325 | 4 |
| C9 | C16 | 118.082 | 4 |
| C9 | C16 | 131.573 | 4 |
| C9 | C16 | 129.612 | 4 |
| C9 | C16 | 128.318 | 4 |
| C9 | C16 | 127.289 | 4 |
| C9 | C16 | 127.633 | 4 |
| C3 | C17 | 122.690 | 4 |
| C3 | C17 | 121.869 | 4 |
| C3 | C17 | 121.325 | 4 |
| C3 | C17 | 118.082 | 4 |
| C3 | C17 | 131.573 | 4 |
| C3 | C17 | 129.612 | 4 |
| C3 | C17 | 128.318 | 4 |
| C3 | C17 | 127.289 | 4 |
| C3 | C17 | 127.633 | 4 |
| C2 | C18 | 122.690 | 4 |
| C2 | C18 | 121.869 | 4 |
| C2 | C18 | 121.325 | 4 |
| C2 | C18 | 118.082 | 4 |
| C2 | C18 | 131.573 | 4 |
| C2 | C18 | 129.612 | 4 |
| C2 | C18 | 128.318 | 4 |
| C2 | C18 | 127.289 | 4 |
| C2 | C18 | 127.633 | 4 |
| C1 | C19 | 122.690 | 4 |
| C1 | C19 | 121.869 | 4 |
| C1 | C19 | 121.325 | 4 |
| C1 | C19 | 118.082 | 4 |
| C1 | C19 | 131.573 | 4 |
| C1 | C19 | 129.612 | 4 |
| C1 | C19 | 128.318 | 4 |
| C1 | C19 | 127.289 | 4 |
| C1 | C19 | 127.633 | 4 |
| H27 | H20 | 8.577 | 4 |
| H27 | H20 | 8.499 | 4 |
| H27 | H20 | 7.817 | 4 |
| H27 | H20 | 7.706 | 4 |
| H27 | H20 | 7.392 | 4 |
| H25 | H21 | 8.577 | 4 |
| H25 | H21 | 8.499 | 4 |
| H25 | H21 | 7.817 | 4 |
| H25 | H21 | 7.706 | 4 |
| H25 | H21 | 7.392 | 4 |
| H26 | H22 | 8.577 | 4 |
| H26 | H22 | 8.499 | 4 |
| H26 | H22 | 7.817 | 4 |
| H26 | H22 | 7.706 | 4 |
| H26 | H22 | 7.392 | 4 |
| H24 | H23 | 8.577 | 4 |
| H24 | H23 | 8.499 | 4 |
| H24 | H23 | 7.817 | 4 |
| H24 | H23 | 7.706 | 4 |
| H24 | H23 | 7.392 | 4 |
| H23 | H24 | 8.577 | 4 |
| H23 | H24 | 8.499 | 4 |
| H23 | H24 | 7.817 | 4 |
| H23 | H24 | 7.706 | 4 |
| H23 | H24 | 7.392 | 4 |
| H28 | H25 | 8.577 | 4 |
| H28 | H25 | 8.499 | 4 |
| H28 | H25 | 7.817 | 4 |
| H28 | H25 | 7.706 | 4 |
| H28 | H25 | 7.392 | 4 |
| H22 | H26 | 8.577 | 4 |
| H22 | H26 | 8.499 | 4 |
| H22 | H26 | 7.817 | 4 |
| H22 | H26 | 7.706 | 4 |
| H22 | H26 | 7.392 | 4 |
| H21 | H27 | 8.577 | 4 |
| H21 | H27 | 8.499 | 4 |
| H21 | H27 | 7.817 | 4 |
| H21 | H27 | 7.706 | 4 |
| H21 | H27 | 7.392 | 4 |
| H20 | H28 | 8.577 | 4 |
| H20 | H28 | 8.499 | 4 |
| H20 | H28 | 7.817 | 4 |
| H20 | H28 | 7.706 | 4 |
| H20 | H28 | 7.392 | 4 |
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
