Tributyl Phosphate (C12H27O4P)

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BMRB entry bmse000777

Entry DOI: doi:10.13018/BMSE000777
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000777.str

NMR-STAR

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Structure file (mol/sdf):

bmse000777.mol

All files for

bmse000777

Time Domain Data:

bmse000777.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C632.6851
C7C632.6321
C8C732.6851
C8C732.6321
C9C832.6851
C9C832.6321
C10C967.1881
C10C967.1441
C11C1067.1881
C11C1067.1441
C12C1167.1881
C12C1167.1441
C4C1218.9651
C5C1318.9651
C6C1418.9651
C1C1513.6601
C2C1613.6601
C3C1713.6601
H37H181.4751
H38H191.4751
H35H201.4751
H36H211.4751
H33H221.4751
H34H231.4751
H43H244.0031
H44H254.0031
H41H264.0031
H42H274.0031
H39H284.0031
H40H294.0031
H27H301.2541
H28H311.2541
H29H321.2541
H30H331.2541
H31H341.2541
H32H351.2541
H20H360.7711
H19H370.7711
H18H380.7711
H21H390.7711
H23H400.7711
H22H410.7711
H25H420.7711
H26H430.7711
H24H440.7711

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000777_1.zip

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

Array spectrum for 2
Download time domain data: bmse000777_2.zip

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

Array spectrum for 3
Download time domain data: bmse000777_3.zip

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

Array spectrum for 4
Download time domain data: bmse000777_4.zip

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

Array spectrum for 5
Download time domain data: bmse000777_5.zip

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

Array spectrum for 6
Download time domain data: bmse000777_6.zip

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

Array spectrum for 7
Download time domain data: bmse000777_7.zip

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

Array spectrum for 8
Download time domain data: bmse000777_8.zip

9: 2D [1H,13C]-HMQC
Sample: 100mM in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 9
Download time domain data: bmse000777_9.zip