(5-(Hydroxy(oxido)amino)-2,2-dimethyl-1,3-
dioxan-5-yl)methanol

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H13NO5
Molecular Weight: 191.182
InChI= 1/C7H13NO5/c1-6(2)12-4-7(3-9,5-13-6)8(10)11/h9H,3-5H2,1-2H3
IUPAC Name:  (5-(Hydroxy(oxido)amino)-2,2-dimethyl-1,3-dioxan-5-yl)methanol
CAS Number: 4728-14-7
PubChem: 300859
NMRShiftDB: 20038823
Spectrometer: Bruker AC 300 MHz
Solvent: DMSO-d6
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1207.6292 m
carbon16384220018518.518-2247.54058 m 7 s


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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.941088 (10726367)    2: 0.940476 (  300859)    3: 0.935035 (10857188)
    4: 0.931698 (  339668)    5: 0.928190 (  174553)    6: 0.921734 (10943296)
    7: 0.900427 (11507767)    8: 0.900022 (  335791)    9: 0.894593 (10583859)
   10: 0.894142 (10943297)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.899384 (10821113)    2: 0.880472 (  300859)    3: 0.869161 ( 1797766)
    4: 0.868038 ( 7408302)    5: 0.865774 (10651764)    6: 0.865594 (10619743)
    7: 0.865224 (10953831)    8: 0.860255 (11051761)    9: 0.859010 ( 8030106)
   10: 0.856486 ( 2252485)
			

Comments:

The second FindIt structure is the correct one.


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