NADH (C21H29N7O14P2)

NADH bmse000054 - Data bmst000113 - Theory

View large 3D structure

BMRB entry bmse000054

Entry DOI: doi:10.13018/BMSE000054
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich

NMR-STAR file:

bmse000054.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000054.mol

All files for

bmse000054

Time Domain Data:

bmse000054.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: multiple; see NMR-STAR file
Spectrometer: multiple; see NMR-STAR file

Atom ID	Author Nomenclature	Value	Ambiguity Code
C7	C1	155.353	1
C8	C2	142.292	1
C2	C3	24.616	1
C1	C4	108.079	1
C3	C5	126.436	1
C4	C6	141.139	1
C6	C7	68.697	4
C6	C7	67.926	4
C5	C8	68.697	4
C5	C8	67.926	4
C12	C9	121.194	1
C17	C10	158.055	1
C19	C11	151.440	1
C11	C12	86.352	1
C11	C12	86.317	1
C11	C12	86.282	1
C10	C13	85.125	1
C10	C13	85.091	1
C10	C13	85.056	1
C14	C14	72.953	1
C13	C15	7.517	4
C13	C15	73.320	4
C16	C16	77.294	1
C15	C17	7.517	4
C15	C17	73.320	4
C21	C18	89.883	1
C20	C19	97.831	1
C9	C20	102.556	1
C18	C21	175.294	1
H54	H45	8.143	1
H55	H46	8.448	1
H46	H47	2.702	1
H47	H48	2.702	1
H45	H49	4.784	4
H48	H50	5.978	1
H49	H51	6.925	1
H52	H52	4.096	4
H52	H52	4.241	4
H53	H53	4.096	4
H53	H53	4.241	4
H50	H54	4.096	4
H50	H54	4.241	4
H51	H55	4.096	4
H51	H55	4.241	4
H57	H56	4.396	1
H56	H57	4.096	4
H56	H57	4.241	4
H59	H58	4.522	1
H58	H59	4.096	4
H58	H59	4.241	4
H61	H60	4.704	1
H60	H61	4.096	4
H60	H61	4.241	4
H63	H62	6.099	1
H62	H63	4.784	4

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H, 0.5 mM

Download time domain data: bmse000054_1.zip

2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 1D 1H, 2.0 mM

Download time domain data: bmse000054_2.zip

3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #4: 2D [1H,1H]-TOCSY

Download time domain data: bmse000054_4.zip

5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_5.zip

6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_6.zip

7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,13C]-HSQC

Download time domain data: bmse000054_8.zip

9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #9: 2D [1H,13C]-HMBC

Download time domain data: bmse000054_9.zip

10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #10: 2D [1H,1H]-COSY

Download time domain data: bmse000054_10.zip

11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #11: 2D [1H,13C]-HSQC SW small

Download time domain data: bmse000054_11.zip

12: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_12.zip

13: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #13: 2D [1H,1H]-TOCSY

Download time domain data: bmse000054_13.zip

14: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_14.zip

15: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_15.zip

16: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000054_16.zip

17: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #17: 2D [1H,13C]-HSQC

Download time domain data: bmse000054_17.zip

18: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #18: 2D [1H,13C]-HMBC

Download time domain data: bmse000054_18.zip

19: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.5
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #19: 2D [1H,1H]-COSY

Download time domain data: bmse000054_19.zip