3-Nitrofluoranthene (C16H9NO2)

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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.str

NMR-STAR

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Structure file (mol/sdf):

bmse000756.mol

All files for

bmse000756

Time Domain Data:

bmse000756.zip

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
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

Download time domain data: bmse000756_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

Download time domain data: bmse000756_2.zip

3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000756_3.zip

4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000756_4.zip

5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000756_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC

Download time domain data: bmse000756_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC

Download time domain data: bmse000756_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000756_8.zip