Cholesteryl Sulfate (C27H46O4S)

View large 3D structure

BMRB entry bmse000961

Entry DOI: doi:10.13018/BMSE000961
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000961.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000961.mol

All files for

bmse000961

Time Domain Data:

bmse000961.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C27C641.7781
C24C756.0604
C24C755.4984
C22C831.3588
C25C949.4851
C23C1056.0604
C23C1055.4984
C16C1138.8504
C16C1136.8034
C16C1135.5734
C16C1131.2954
C16C1128.7054
C16C1127.6954
C16C1123.7734
C16C1123.1104
C16C1120.4974
C26C1235.9931
C12C1338.8504
C12C1336.8034
C12C1335.5734
C12C1331.2954
C12C1328.7054
C12C1327.6954
C12C1323.7734
C12C1323.1104
C12C1320.4974
C14C1431.3581
C11C1538.8504
C11C1536.8034
C11C1535.5734
C11C1531.2954
C11C1528.7054
C11C1527.6954
C11C1523.7734
C11C1523.1104
C11C1520.4974
C10C1638.8504
C10C1636.8034
C10C1635.5734
C10C1631.2954
C10C1628.7054
C10C1627.6954
C10C1623.7734
C10C1623.1104
C10C1620.4974
C19C1735.1051
C5C1811.5881
C20C19140.6291
C15C2038.8504
C15C2036.8034
C15C2035.5734
C15C2031.2954
C15C2028.7054
C15C2027.6954
C15C2023.7734
C15C2023.1104
C15C2020.4974
C9C21120.9821
C4C2218.9581
C17C2338.8504
C17C2336.8034
C17C2335.5734
C17C2331.2954
C17C2328.7054
C17C2327.6954
C17C2323.7734
C17C2323.1104
C17C2320.4974
C13C2438.8504
C13C2436.8034
C13C2435.5734
C13C2431.2954
C13C2428.7054
C13C2427.6954
C13C2423.7734
C13C2423.1104
C13C2420.4974
C8C2538.8504
C8C2536.8034
C8C2535.5734
C8C2531.2954
C8C2528.7054
C8C2527.6954
C8C2523.7734
C8C2523.1104
C8C2520.4974
C21C2675.1681
C3C2718.4671
C6C2838.8504
C6C2836.8034
C6C2835.5734
C6C2831.2954
C6C2828.7054
C6C2827.6954
C6C2823.7734
C6C2823.1104
C6C2820.4974
C7C2938.8504
C7C2936.8034
C7C2935.5734
C7C2931.2954
C7C2928.7054
C7C2927.6954
C7C2923.7734
C7C2923.1104
C7C2920.4974
C18C3027.2971
C1C3122.5722
C1C3122.3032
C2C3222.5722
C2C3222.3032
H76H330.9924
H76H332.3734
H76H332.1364
H76H331.9134
H76H331.7834
H76H331.2164
H76H331.1054
H76H331.5034
H76H331.3604
H74H340.8994
H77H351.3844
H75H360.9924
H75H362.3734
H75H362.1364
H75H361.9134
H75H361.7834
H75H361.2164
H75H361.1054
H75H361.5034
H75H361.3604
H67H370.9924
H67H372.3734
H67H372.1364
H67H371.9134
H67H371.7834
H67H371.2164
H67H371.1054
H67H371.5034
H67H371.3604
H68H380.9924
H68H382.3734
H68H382.1364
H68H381.9134
H68H381.7834
H68H381.2164
H68H381.1054
H68H381.5034
H68H381.3604
H59H390.9924
H59H392.3734
H59H392.1364
H59H391.9134
H59H391.7834
H59H391.2164
H59H391.1054
H59H391.5034
H59H391.3604
H60H400.9924
H60H402.3734
H60H402.1364
H60H401.9134
H60H401.7834
H60H401.2164
H60H401.1054
H60H401.5034
H60H401.3604
H63H410.9924
H63H412.3734
H63H412.1364
H63H411.9134
H63H411.7834
H63H411.2164
H63H411.1054
H63H411.5034
H63H411.3604
H64H420.9924
H64H422.3734
H64H422.1364
H64H421.9134
H64H421.7834
H64H421.2164
H64H421.1054
H64H421.5034
H64H421.3604
H57H430.9924
H57H432.3734
H57H432.1364
H57H431.9134
H57H431.7834
H57H431.2164
H57H431.1054
H57H431.5034
H57H431.3604
H58H440.9924
H58H442.3734
H58H442.1364
H58H441.9134
H58H441.7834
H58H441.2164
H58H441.1054
H58H441.5034
H58H441.3604
H55H450.9924
H55H452.3734
H55H452.1364
H55H451.9134
H55H451.7834
H55H451.2164
H55H451.1054
H55H451.5034
H55H451.3604
H56H460.9924
H56H462.3734
H56H462.1364
H56H461.9134
H56H461.7834
H56H461.2164
H56H461.1054
H56H461.5034
H56H461.3604
H72H470.9924
H72H472.3734
H72H472.1364
H72H471.9134
H72H471.7834
H72H471.2164
H72H471.1054
H72H471.5034
H72H471.3604
H47H480.6511
H46H490.6511
H45H500.6511
H65H510.9924
H65H512.3734
H65H512.1364
H65H511.9134
H65H511.7834
H65H511.2164
H65H511.1054
H65H511.5034
H65H511.3604
H66H520.9924
H66H522.3734
H66H522.1364
H66H521.9134
H66H521.7834
H66H521.2164
H66H521.1054
H66H521.5034
H66H521.3604
H54H535.2801
H43H540.9471
H42H550.9471
H44H560.9471
H69H570.9924
H69H572.3734
H69H572.1364
H69H571.9134
H69H571.7834
H69H571.2164
H69H571.1054
H69H571.5034
H69H571.3604
H70H580.9924
H70H582.3734
H70H582.1364
H70H581.9134
H70H581.7834
H70H581.2164
H70H581.1054
H70H581.5034
H70H581.3604
H61H590.9924
H61H592.3734
H61H592.1364
H61H591.9134
H61H591.7834
H61H591.2164
H61H591.1054
H61H591.5034
H61H591.3604
H62H600.9924
H62H602.3734
H62H602.1364
H62H601.9134
H62H601.7834
H62H601.2164
H62H601.1054
H62H601.5034
H62H601.3604
H52H610.9924
H52H612.3734
H52H612.1364
H52H611.9134
H52H611.7834
H52H611.2164
H52H611.1054
H52H611.5034
H52H611.3604
H53H620.9924
H53H622.3734
H53H622.1364
H53H621.9134
H53H621.7834
H53H621.2164
H53H621.1054
H53H621.5034
H53H621.3604
H73H633.8401
H39H640.8961
H40H650.8961
H41H660.8961
H48H670.9924
H48H672.3734
H48H672.1364
H48H671.9134
H48H671.7834
H48H671.2164
H48H671.1054
H48H671.5034
H48H671.3604
H49H680.9924
H49H682.3734
H49H682.1364
H49H681.9134
H49H681.7834
H49H681.2164
H49H681.1054
H49H681.5034
H49H681.3604
H50H690.9924
H50H692.3734
H50H692.1364
H50H691.9134
H50H691.7834
H50H691.2164
H50H691.1054
H50H691.5034
H50H691.3604
H51H700.9924
H51H702.3734
H51H702.1364
H51H701.9134
H51H701.7834
H51H701.2164
H51H701.1054
H51H701.5034
H51H701.3604
H71H710.9924
H71H712.3734
H71H712.1364
H71H711.9134
H71H711.7834
H71H711.2164
H71H711.1054
H71H711.5034
H71H711.3604
H35H720.8512
H35H720.8382
H38H730.8512
H38H730.8382
H37H740.8512
H37H740.8382
H36H750.8512
H36H750.8382
H34H760.8512
H34H760.8382
H33H770.8512
H33H770.8382

NMR experiments

1: 1D 1H
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000961_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000961_2.zip

3: 1D 13C
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000961_3.zip

4: 1D DEPT90
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000961_4.zip

5: 1D DEPT135
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000961_5.zip

6: 2D [1H,13C]-HSQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000961_6.zip

7: 2D [1H,13C]-HMBC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000961_7.zip

8: 2D [1H,1H]-COSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000961_8.zip

9: 2D [1H,13C]-HMQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 9
Download time domain data: bmse000961_9.zip

10: 2D [1H,13C]-HSQC SW small
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 10
Download time domain data: bmse000961_10.zip