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This molecule without stereoconfiguration:


General   ChiuZ/Chloroform-D1 (CDCl3)  
Spectral Data   Additional Data   Download  
Type: 13C 150
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
expt-1
ocmainz inhouse-2
Prediction 2
acd_lotusv7
Prediction 3
hose_lotusv7
1 S 175.9 178.2175.9175.53175.9
3 S 175.9 178.2175.9175.53175.9
3a S 55.3 55.055.356.3855.3
4 D 84.8 83.784.884.784.8
5 T 23.4 22.623.424.5723.4
6 T 23.4 22.623.424.5723.4
7 D 84.8 83.784.884.784.8
7a S 55.3 55.055.356.3855.3
9 Q 12.7 15.512.719.3612.7
10 Q 12.7 17.912.719.3612.7

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Spectral Data   Additional Data   Download  
Type: 1H 600.0
Atom
Mult.(coupling const.)
Meas.
Shift
4-H 4.725
5-H 1.805, 1.755
6-H 1.805, 1.755
7-H 4.725
9-H 1.243
10-H 1.243

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Spectral Data   Additional Data   Download  
Type: H,H-COSY 600.0
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
5 1.75 4 4.72

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Spectral Data   Additional Data   Download  
Type: H,C-HMBC 600.0
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
10 1.24 7 175.9
10 1.24 4 84.8
10 1.24 3 55.3
5 1.8 4 84.8
4 4.72 7 175.9
4 4.72 3 55.3
4 4.72 5 23.4
4 4.72 10 12.7

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Spectral Data   Additional Data   Download  
Type: H,H-NOESY 600.0
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
10 1.24 5 1.8
5 1.8 4 4.72

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Spectral Data   Additional Data   Download  
Type: H,C-ed. HSQC 600.0
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
10 1.24 10 12.7
5 1.75 5 23.4
5 1.8 5 23.4
4 4.72 4 84.8

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DOI for this dataset: 10.18716/nmrshiftdb2/20236671/chiuz_cdcl3
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