2,2-Dimethyl-propionic acid(2S,3S,4R,5R,
6S)-4,5-bis-(2,2-dimethyl-propionyloxy)-
6-(2,2-dimethyl-propionyloxymethyl)-2-
(11-oxo-12-aza-tricyclo[7.3.1.0*2,7*]
trideca-2(7),3,5-trien-12-yl)-tetrahydro-
pyran-3-yl ester

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C38H55NO10
Molecular Weight: 685.844
InChI= 1/C38H55NO10/c1-35(2,3)31(41)45-20-25-27(47-32(42)36(4,5)6)28(48-33(43)37
(7,8)9)29(49-34(44)38(10,11)12)30(46-25)39-24-18-21(19-26(39)40)17-22-15-13-
14-16-23(22)24/h13-16,21,24-25,27-30H,17-20H2,1-12H3/t21?,24?,25-,27+,28+,29-,
30-/m0/s1
IUPAC Name:  2,2-Dimethyl-propionic acid (2S,3S,4R,5R,6S)-4,5-bis-(2,2-dimethyl-
propionyloxy)-6-(2,2-dimethyl-propionyloxymethyl)-2-(11-oxo-12-aza-
tricyclo[7.3.1.0*2,7*]trideca-2(7),3,5-trien-12-yl)-tetrahydro-pyran-3-yl ester
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)163841386010.256-1199.2067 m 35 s
carbon (2)163841536025000.000-1374.0654 h 30 m
edited hsqc (4)1024164032.258-362.48712818111.960-930.1612 h 51 m
cosy (3)1024124032.258-114.4081284032.258-114.4081 h 42 m


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 5 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 5 structures are consistent with the molecular formula.)

FindIt Structures

 Best 5 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.963885 (     U19)    2: 0.963013 (11763865)    3: 0.937704 (11643288)
    4: 0.926830 ( 9831403)    5: 0.924654 (11072493)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.921600 (     U19)    2: 0.902733 (11763865)    3: 0.891327 (10820315)
    4: 0.881447 (11170834)    5: 0.880474 ( 5325997)    6: 0.878907 (11017824)
    7: 0.878868 (11578769)    8: 0.878799 (10876995)    9: 0.878201 (11506119)
   10: 0.877760 (10080083)
			

2D Multiplicity-Edited HSQC Spectrum:

2D Multiplicity-Edited HSQC Spectrum

Determined HSQC Correlations:

Determined HSQC Correlations

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (HSQC) Resonances:

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.917079 (  640200)    2: 0.916263 (     U19)    3: 0.898836 (11286380)
    4: 0.898520 (10865182)    5: 0.898474 (11763865)    6: 0.895784 ( 9855341)
    7: 0.895661 (11400634)    8: 0.894902 (10557452)    9: 0.894516 (11320862)
   10: 0.893429 (10373447)
			

Comments:

FindIt derives the agreement of structures with NMR data by deriving their most likely proton and carbon shift assignments. The correct C38H55NO10 structure is not part of PubChem. It can be added as a user structure. If derived shift assignments are of interest, they can be saved with VerifyIt as shown. FindIt identifies the correct structure at place one in the first two cases.


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