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Details
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Molecule | 60006129 |
Chemical name(s) | 2'alpha,5',5',8'abeta-Tetramethyl-5,5-(ethanoxymethano)-spiro[tetrahydrofuran-2,1'-decalin]-7-ol
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Chemical formula | C20H34O3 |
Molecular weight | 322.483 |
Number of double bond equivalents (DBEs) | 4.0 |
Number of all rings, size of smallest set of smallest rings | 5, 4 |
Canonical name(s) |
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CAS-Number |
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Additional information |
wikidata;
Links from Unichem: ChEMBL;PubChem Compounds;ZINC;SureChEMBL
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Molecule keywords | |
DOI | |
13C Spectrum | 60007369
Rating: 5 (1: nmrshiftdb2 quality check: 1 (reject)/reliability: mediocre (admin), 10: data okay (Kolshorn)) |
Type | 13C |
Measurement conditions
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Temperature [K] | 298 |
Solvent | Chloroform-D1 (CDCl3) |
Field Strength [MHz] | 100.0 |
Assignment Method | COSY, 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).
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Additional comments | d3-20414 |
nmrshiftdb2 quality report |
Download
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Additional information |
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Spectrum categories | ocmainz inhouse-2 |
Type: 13C Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 hose_lotusv7 |
1
|
T |
37.31 |
| 33.0 | 34.03 |
2
|
T |
18.70 |
| 18.7 | 17.6 |
3
|
T |
41.80 |
| 41.8 | 30.03 |
4
|
S |
33.50 |
| 33.5 | 30.27 |
5
|
D |
47.00 |
| 47.0 | 49.58 |
6
|
S |
42.50 |
| 42.5 | 42.33 |
7
|
T |
20.87 |
| 21.7 | 42.24 |
8
|
T |
32.10 |
| 32.1 | 25.07 |
9
|
S |
94.85 |
| 95.0 | 93.8 |
10
|
Q |
31.69 |
| 33.3 | 28.11 |
11
|
Q |
28.07 |
| 22.0 | 28.11 |
13
|
Q |
17.33 |
| 18.2 | 18.47 |
14
|
T |
30.18 |
| 29.3 | 29.15 |
15
|
T |
33.40 |
| 33.4 | 34.58 |
17
|
S |
89.90 |
| 89.9 | 86.7 |
18
|
T |
45.50 |
| 45.5 | 45.2 |
19
|
T |
77.30 |
| 77.3 | 74.03 |
21
|
D |
99.20 |
| 99.2 | 92.53 |
23
|
D |
35.80 |
| 35.8 | 40.5 |
24
|
Q |
17.70 |
| 17.7 | 18.11 |
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Double click upper part to get resizeable window!
|
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 |
| 33.0 | 37.31 |
2
|
T |
17.60 |
| 18.7 | 18.7 |
3
|
T |
30.03 |
| 41.8 | 41.8 |
4
|
S |
30.27 |
| 33.5 | 33.5 |
5
|
D |
49.58 |
| 47.0 | 47.0 |
6
|
S |
42.33 |
| 42.5 | 42.5 |
7
|
T |
42.24 |
| 21.7 | 20.87 |
8
|
T |
25.07 |
| 32.1 | 32.1 |
9
|
S |
93.80 |
| 95.0 | 94.85 |
10
|
Q |
28.11 |
| 33.3 | 31.69 |
11
|
Q |
28.11 |
| 22.0 | 28.07 |
13
|
Q |
18.47 |
| 18.2 | 17.33 |
14
|
T |
29.15 |
| 29.3 | 30.18 |
15
|
T |
34.58 |
| 33.4 | 33.4 |
17
|
S |
86.70 |
| 89.9 | 89.9 |
18
|
T |
45.20 |
| 45.5 | 45.5 |
19
|
T |
74.03 |
| 77.3 | 77.3 |
21
|
D |
92.53 |
| 99.2 | 99.2 |
23
|
D |
40.50 |
| 35.8 | 35.8 |
24
|
Q |
18.11 |
| 17.7 | 17.7 |
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Double click upper part to get resizeable window!
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