2,2-Dimethyl-propionic acid (2R,3R,4S,5S)-
4,5-bis-(2,2-dimethyl-propionyloxy)-2-(2-
isopropyl-4-oxo-3,4-dihydro-2H-pyridin-
1-yl)-tetrahydro-pyran-3-yl ester

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C28H45NO8
Molecular Weight: 523.659
InChI= 1/C28H45NO8/c1-16(2)18-14-17(30)12-13-29(18)22-21(37-25(33)28(9,10)11)
20(36-24(32)27(6,7)8)19(15-34-22)35-23(31)26(3,4)5/h12-13,16,18-22H,14-
15H2,1-11H3/t18?,19-,20-,21+,22+/m0/s1
IUPAC Name:  2,2-Dimethyl-propionic acid (2R,3R,4S,5S)-4,5-bis-(2,2-dimethyl-
propionyloxy)-2-(2-isopropyl-4-oxo-3,4-dihydro-2H-pyridin-1-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)16384326410.256-1207.6291 m 54 s
carbon (4)16384940025000.000-1373.2112 h 45 m
DEPT-135 (25)16384151625000.000-1373.2111 h 7 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 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.979311 (     U11)    2: 0.973791 ( 4867616)    3: 0.942662 ( 4325928)
    4: 0.939247 (10098296)    5: 0.930567 (11318424)    6: 0.927996 ( 9936606)
    7: 0.925916 (10768380)    8: 0.925911 ( 9828165)    9: 0.925564 ( 3249482)
   10: 0.924338 (10918398)
			

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: 0.948764 (     U11)    2: 0.938841 (11308187)    3: 0.932340 (11093444)
    4: 0.931224 (  640169)    5: 0.930347 (  640068)    6: 0.918417 (11411193)
    7: 0.914779 (11377273)    8: 0.912705 ( 4867616)    9: 0.910806 (  640002)
   10: 0.909706 (11787100)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.945632 (     U11)    2: 0.935854 (11308187)    3: 0.926276 (  640169)
    4: 0.926113 (  640068)    5: 0.906375 (11787100)    6: 0.905805 (11093444)
    7: 0.904976 (  640002)    8: 0.901956 ( 4867616)    9: 0.897127 (11411193)
   10: 0.895768 (11491053)
			

Comments:

This structure is not in PubChem. Once added to FindIt, the correct structure obtains the top placement under the evaluated conditions.


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