BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Spermidine (C7H19N3)

View large 3D structure

BMRB entry bmse000116

Entry DOI: doi:10.13018/BMSE000116
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file: bmse000116.str
NMR-STAR interactive viewer
Mol file: bmse000116.mol
All files for bmse000116
Time Domain Data: bmse000116.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C4C241.4824
C4C239.2924
C1C326.6244
C1C326.5814
C1C325.4954
C2C426.6244
C2C426.5814
C2C425.4954
C6C549.7224
C6C547.2284
C7C749.7224
C7C747.2284
C3C826.6244
C3C826.5814
C3C825.4954
C5C941.4824
C5C939.2924
H17H133.1044
H17H133.0444
H18H143.1044
H18H143.0444
H11H152.1004
H11H151.7774
H12H162.1004
H12H161.7774
H13H172.1004
H13H171.7774
H14H182.1004
H14H181.7774
H21H193.1044
H21H193.1494
H22H203.1044
H22H203.1494
H23H223.1044
H23H223.1494
H24H233.1044
H24H233.1494
H15H242.1004
H15H241.7774
H16H252.1004
H16H251.7774
H19H263.1044
H19H263.0444
H20H273.1044
H20H273.0444

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 1
Download time domain data: bmse000116_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 2
Download time domain data: bmse000116_2.zip

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

 spectrum for 3
Download time domain data: bmse000116_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 4
Download time domain data: bmse000116_4.zip

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

 spectrum for 5
Download time domain data: bmse000116_5.zip

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

 spectrum for 6
Download time domain data: bmse000116_6.zip

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

 spectrum for 7
Download time domain data: bmse000116_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 8
Download time domain data: bmse000116_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 9
Download time domain data: bmse000116_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 10
Download time domain data: bmse000116_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

Download time domain data: bmse000116_11.zip