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Spectral Data   Additional Data   Download  
Molecule
60006129
Chemical name(s)2'alpha,5',5',8'abeta-Tetramethyl-5,5-(ethanoxymethano)-spiro[tetrahydrofuran-2,1'-decalin]-7-ol
Chemical formulaC20H34O3
Molecular weight322.483
Number of double bond equivalents (DBEs)4.0
Number of all rings, size of smallest set of smallest rings5, 4
Canonical name(s)
CAS-Number
Additional information wikidata;
Links from Unichem: ChEMBL;PubChem Compounds;ZINC;SureChEMBL
Molecule keywords
DOI
13C Spectrum
60007369 Rating: 5 (1: nmrshiftdb2 quality check: 1 (reject)/reliability: mediocre (admin), 10: data okay (Kolshorn))
Type13C
Measurement conditions
Temperature [K]298
SolventChloroform-D1 (CDCl3)
Field Strength [MHz]100.0
Assignment MethodCOSY, HSQC, HMBC, NOESY
Literature Roshan R. Kulkarni; Vedavati G. Puranik; Ketaki Shurpali; Dhiman Sarkar; Swati P. Joshi: Antimycobacterial Labdane Diterpenes from Leucas stelligera, in: Journal of Natural Products, vol. 76/2013, pp. 1836 - 1841 (DOI: org/10.1021/np400002p).
Additional commentsd3-20414
nmrshiftdb2 quality report Download
Additional information
Spectrum categoriesocmainz inhouse-2



Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 T 37.31 33.034.03
2 T 18.70 18.717.6
3 T 41.80 41.830.03
4 S 33.50 33.530.27
5 D 47.00 47.049.58
6 S 42.50 42.542.33
7 T 20.87 21.742.24
8 T 32.10 32.125.07
9 S 94.85 95.093.8
10 Q 31.69 33.328.11
11 Q 28.07 22.028.11
13 Q 17.33 18.218.47
14 T 30.18 29.329.15
15 T 33.40 33.434.58
17 S 89.90 89.986.7
18 T 45.50 45.545.2
19 T 77.30 77.374.03
21 D 99.20 99.292.53
23 D 35.80 35.840.5
24 Q 17.70 17.718.11

Double click upper part to get resizeable window!



Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1 T 34.03 33.037.31
2 T 17.60 18.718.7
3 T 30.03 41.841.8
4 S 30.27 33.533.5
5 D 49.58 47.047.0
6 S 42.33 42.542.5
7 T 42.24 21.720.87
8 T 25.07 32.132.1
9 S 93.80 95.094.85
10 Q 28.11 33.331.69
11 Q 28.11 22.028.07
13 Q 18.47 18.217.33
14 T 29.15 29.330.18
15 T 34.58 33.433.4
17 S 86.70 89.989.9
18 T 45.20 45.545.5
19 T 74.03 77.377.3
21 D 92.53 99.299.2
23 D 40.50 35.835.8
24 Q 18.11 17.717.7

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