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Details
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Molecule | 10010427 |
Chemical name(s) | Yardenone A
|
Chemical formula | C30H48O6 |
Molecular weight | 504.698 |
Number of double bond equivalents (DBEs) | 7.0 |
Number of all rings, size of smallest set of smallest rings | 7, 5 |
Canonical name(s) |
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CAS-Number |
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Additional information |
wikidata;
Links from Unichem: PubChem ('Thomson Pharma' subset);PubChem Compounds;ChEMBL;ZINC;Nikkaji
|
Molecule keywords | triterpenes; triterpenoids; cytotoxic activity; sponges; Axinella; Axinillidea; Axinella cf. bidderi (Burton,1959); polyepoxysqualene-derived triterpenes |
DOI | 10.18716/nmrshiftdb2/10010427 |
13C Spectrum | 10021723
Rating: 10 |
Type | 13C |
Measurement conditions
|
Temperature [K] | Unreported |
Solvent | Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO) |
Field Strength [MHz] | 125 |
Assignment Method | COSY+Hetcor+longrange Hetcor |
Literature |
I. Carletti et al.: Yardenone A and B: New Cytotoxic Triterpenes from the Indian Ocean Sponge Axinella cf. bidderi, in: Journal of Natural Products, vol. 66/2003 (issue 1) , pp. 25 - 29 (DOI: 10.1021/np020208t).
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Additional comments | weak cytotoxic activity against the human lung carcinoma cell line NSCLC-N6 L16;; Multiplicities generated automatically from H count |
Additional information |
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Spectrum categories | |
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
1
|
T |
40.78 |
| 39.7 | 39.7 |
2
|
D |
73.23 |
| 71.4 | 71.4 |
4
|
S |
89.47 |
| 87.8 | 87.8 |
5
|
D |
40.24 |
| 35.7 | 35.7 |
6
|
T |
30.34 |
| 30.2 | 30.2 |
7
|
T |
28.61 |
| 28.6 | 28.6 |
8
|
S |
46.50 |
| 45.3 | 45.3 |
10
|
T |
31.57 |
| 31.8 | 31.8 |
11
|
S |
81.63 |
| 81.5 | 81.5 |
12
|
T |
35.67 |
| 34.8 | 34.8 |
13
|
S |
217.83 |
| 217.9 | 217.9 |
14
|
Q |
25.51 |
| 26.9 | 23.7 |
15
|
Q |
20.81 |
| 20.5 | 23.7 |
17
|
Q |
17.83 |
| 18.2 | 18.2 |
18
|
S |
47.89 |
| 48.9 | 48.9 |
19
|
Q |
19.28 |
| 15.2 | 15.2 |
20
|
T |
26.43 |
| 27.5 | 27.5 |
21
|
T |
28.32 |
| 28.7 | 28.7 |
22
|
S |
48.86 |
| 48.6 | 48.6 |
23
|
Q |
18.70 |
| 19.7 | 19.7 |
24
|
Q |
15.75 |
| 15.9 | 15.9 |
25
|
T |
31.30 |
| 31.2 | 31.2 |
27
|
T |
36.51 |
| 35.6 | 35.6 |
28
|
S |
83.06 |
| 82.5 | 82.5 |
29
|
S |
216.37 |
| 215.0 | 215.0 |
30
|
Q |
25.15 |
| 22.2 | 24.2 |
31
|
Q |
22.95 |
| 26.2 | 24.2 |
34
|
D |
77.70 |
| 76.5 | 76.5 |
36
|
D |
84.56 |
| 87.5 | 87.5 |
38
|
D |
81.15 |
| 82.0 | 82.0 |
|
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Type: 13C
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|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
1
|
T |
39.7 |
| 39.7 | 40.78 |
2
|
D |
71.4 |
| 71.4 | 73.23 |
4
|
S |
87.8 |
| 87.8 | 89.47 |
5
|
D |
35.7 |
| 35.7 | 40.24 |
6
|
T |
30.2 |
| 30.2 | 30.34 |
7
|
T |
28.6 |
| 28.6 | 28.61 |
8
|
S |
45.3 |
| 45.3 | 46.5 |
10
|
T |
31.8 |
| 31.8 | 31.57 |
11
|
S |
81.5 |
| 81.5 | 81.63 |
12
|
T |
34.8 |
| 34.8 | 35.67 |
13
|
S |
217.9 |
| 217.9 | 217.83 |
14
|
Q |
23.7 |
| 26.9 | 25.51 |
15
|
Q |
23.7 |
| 20.5 | 20.81 |
17
|
Q |
18.2 |
| 18.2 | 17.83 |
18
|
S |
48.9 |
| 48.9 | 47.89 |
19
|
Q |
15.2 |
| 15.2 | 19.28 |
20
|
T |
27.5 |
| 27.5 | 26.43 |
21
|
T |
28.7 |
| 28.7 | 28.32 |
22
|
S |
48.6 |
| 48.6 | 48.86 |
23
|
Q |
19.7 |
| 19.7 | 18.7 |
24
|
Q |
15.9 |
| 15.9 | 15.75 |
25
|
T |
31.2 |
| 31.2 | 31.3 |
27
|
T |
35.6 |
| 35.6 | 36.51 |
28
|
S |
82.5 |
| 82.5 | 83.06 |
29
|
S |
215.0 |
| 215.0 | 216.37 |
30
|
Q |
24.2 |
| 22.2 | 25.15 |
31
|
Q |
24.2 |
| 26.2 | 22.95 |
34
|
D |
76.5 |
| 76.5 | 77.7 |
36
|
D |
87.5 |
| 87.5 | 84.56 |
38
|
D |
82.0 |
| 82.0 | 81.15 |
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