Cetyl-trimethyl-ammonium (C19H42N+)

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BMRB entry bmse000717

Entry DOI: doi:10.13018/BMSE000717
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000717.str

NMR-STAR

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Structure file (mol/sdf):

bmse000717.mol

All files for

bmse000717

Time Domain Data:

bmse000717.zip

Sample 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 IDAuthor NomenclatureValueAmbiguity Code
C3C368.3041
C4C433.9604
C5C532.0434
C6C631.9884
C7C731.8674
C8C831.8114
C9C931.6184
C10C1031.5214
C11C1154.7621
C12C1254.7621
C13C1354.7621
C14C1431.1364
C15C1528.0284
C16C1624.6224
C17C1724.5994
C18C1833.9604
C19C1932.0434
C20C2031.9884
C21C2115.7761
H22H223.2891
H23H233.2891
H24H241.7114
H25H251.3154
H26H261.2474
H27H271.7114
H28H281.3154
H29H291.2474
H30H301.7114
H31H311.3154
H32H321.2474
H33H331.7114
H34H341.3154
H35H351.2474
H36H361.7114
H37H371.3154
H38H383.0961
H39H393.0961
H40H403.0961
H41H413.0961
H42H423.0961
H43H433.0961
H44H443.0961
H45H453.0961
H46H463.0961
H47H471.2474
H48H481.7114
H49H491.3154
H50H501.2474
H51H511.7114
H52H521.3154
H53H531.2474
H54H541.7114
H55H551.3154
H56H561.2474
H57H571.7114
H58H581.3154
H59H591.2474
H60H601.7114
H61H610.8311
H62H620.8311
H63H630.8311

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000717_1.zip

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

Array spectrum for 2
Download time domain data: bmse000717_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000717_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000717_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000717_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000717_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000717_7.zip

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

Array spectrum for 8
Download time domain data: bmse000717_8.zip