Polyoxyethylene 23 Lauryl Ether (C14H30O2)

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BMRB entry bmse000753

Entry DOI: doi:10.13018/BMSE000753
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000753.str

NMR-STAR

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Structure file (mol/sdf):

bmse000753.mol

All files for

bmse000753

Time Domain Data:

bmse000753.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 IDAuthor NomenclatureValueAmbiguity Code
C7C331.9184
C7C329.6714
C7C329.6354
C7C329.6144
C7C329.4994
C7C329.3574
C7C326.0804
C7C322.6934
C6C431.9184
C6C429.6714
C6C429.6354
C6C429.6144
C6C429.4994
C6C429.3574
C6C426.0804
C6C422.6934
C8C531.9184
C8C529.6714
C8C529.6354
C8C529.6144
C8C529.4994
C8C529.3574
C8C526.0804
C8C522.6934
C5C631.9184
C5C629.6714
C5C629.6354
C5C629.6144
C5C629.4994
C5C629.3574
C5C626.0804
C5C622.6934
C9C731.9184
C9C729.6714
C9C729.6354
C9C729.6144
C9C729.4994
C9C729.3574
C9C726.0804
C9C722.6934
C4C831.9184
C4C829.6714
C4C829.6354
C4C829.6144
C4C829.4994
C4C829.3574
C4C826.0804
C4C822.6934
C10C931.9184
C10C929.6714
C10C929.6354
C10C929.6144
C10C929.4994
C10C929.3574
C10C926.0804
C10C922.6934
C3C1031.9184
C3C1029.6714
C3C1029.6354
C3C1029.6144
C3C1029.4994
C3C1029.3574
C3C1026.0804
C3C1022.6934
C11C1131.9184
C11C1129.6714
C11C1129.6354
C11C1129.6144
C11C1129.4994
C11C1129.3574
C11C1126.0804
C11C1122.6934
C2C1231.9184
C2C1229.6714
C2C1229.6354
C2C1229.6144
C2C1229.4994
C2C1229.3574
C2C1226.0804
C2C1222.6934
C13C1372.5794
C13C1371.5634
C13C1370.5394
C13C1370.0204
C13C1361.6734
C1C1414.1451
C14C1572.5794
C14C1571.5634
C14C1570.5394
C14C1570.0204
C14C1561.6734
C12C1672.5794
C12C1671.5634
C12C1670.5394
C12C1670.0204
C12C1661.6734
H30H171.5754
H30H171.2554
H31H181.5754
H31H181.2554
H28H191.5754
H28H191.2554
H29H201.5754
H29H201.2554
H32H211.5754
H32H211.2554
H33H221.5754
H33H221.2554
H26H231.5754
H26H231.2554
H27H241.5754
H27H241.2554
H34H251.5754
H34H251.2554
H35H261.5754
H35H261.2554
H24H271.5754
H24H271.2554
H25H281.5754
H25H281.2554
H36H291.5754
H36H291.2554
H37H301.5754
H37H301.2554
H22H311.5754
H22H311.2554
H23H321.5754
H23H321.2554
H38H331.5754
H38H331.2554
H39H341.5754
H39H341.2554
H20H351.5754
H20H351.2554
H21H361.5754
H21H361.2554
H42H373.6484
H42H373.4484
H43H383.6484
H43H383.4484
H19H390.8801
H17H400.8801
H18H410.8801
H44H423.6484
H44H423.4484
H45H433.6484
H45H433.4484
H40H443.6484
H40H443.4484
H41H453.6484
H41H453.4484

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000753_1.zip

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

Array spectrum for 2
Download time domain data: bmse000753_2.zip

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

Array spectrum for 3
Download time domain data: bmse000753_3.zip

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

Array spectrum for 4
Download time domain data: bmse000753_4.zip

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

Array spectrum for 5
Download time domain data: bmse000753_5.zip

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

Array spectrum for 6
Download time domain data: bmse000753_6.zip

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

Array spectrum for 7
Download time domain data: bmse000753_7.zip

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

Array spectrum for 8
Download time domain data: bmse000753_8.zip