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)
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| Directory | npF2 | NS | swF2 | spF2 | npF1 | swF1 | spF1 | time |
 |
| proton | 16384 | 32 | 6024.096 | -1207.629 | | | | 2 m |
| carbon | 16384 | 2200 | 18518.518 | -2247.540 | | | | 58 m 7 s |
1D Proton Spectrum:
1D Carbon Spectrum
(Deuterated Solvent Resonances Subtracted):
| |
Automated VerifyIt Proton Assignments:
 | |
Automated VerifyIt Carbon Assignments:
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Top
10
FindIt Molecular
Structures
Consistent With
Molecular Formula and Proton Resonances:
The correct structure is at position
2.
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.
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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