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This molecule with other stereoconfigurations:
Molecule | 2530 |
Chemical name(s) | Jiadifenin
|
Chemical formula | C16H18O8 |
Molecular weight | 338.309 |
Number of double bond equivalents (DBEs) | 8.0 |
Number of all rings, size of smallest set of smallest rings | 11, 4 |
Canonical name(s) |
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CAS-Number |
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Additional information |
wikidata;
Links from Unichem: PubChem Compounds;PubChem ('Thomson Pharma' subset);Nikkaji;ZINC;SureChEMBL
|
Molecule keywords | sesquiterpenes; pericarps; Illiciaceae; Illicium jiadifengpi |
DOI | 10.18716/nmrshiftdb2/2530 |
13C Spectrum | 3753
Rating: 10 |
Type | 13C |
Measurement conditions
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Temperature [K] | 298 |
Solvent | Pyridin-D5 (C5D5N) |
Field Strength [MHz] | 150 |
Literature |
R. Yokoyama et al.: , in: Journal of Natural Products, vol. 65/2002 (issue 4) , pp. 527 - 531.
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Additional comments | neurotrophic activity; Multiplicities generated automatically from H count |
Additional information |
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Spectrum categories | |
Type: 1H Unreported Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Meas. Shift |
1-H
|
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3.0 |
3-H
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|
6.56 |
4-H
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|
5.85 |
11-H
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1.67 |
13-H
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14-H
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2.93 |
15-H
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|
1.22 |
17-H
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5.03 |
20-H
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3.66 |
24-H
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Double click upper part to get resizeable window!
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Type: 13C Double click to get resizeable window!
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|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
1
|
T |
31.4 |
| 31.4 | 31.4 |
2
|
S |
180.2 |
| 180.2 | 180.2 |
3
|
D |
130.6 |
| 130.6 | 130.6 |
4
|
T |
76.0 |
| 76.0 | 76.0 |
6
|
S |
208.9 |
| 208.9 | 208.9 |
8
|
S |
178.9 |
| 178.9 | 178.9 |
10
|
S |
45.2 |
| 45.2 | 45.2 |
11
|
Q |
23.2 |
| 23.2 | 23.2 |
12
|
S |
80.5 |
| 80.5 | 80.5 |
14
|
D |
42.9 |
| 42.9 | 42.9 |
15
|
Q |
13.6 |
| 13.6 | 13.6 |
16
|
S |
60.2 |
| 60.2 | 60.2 |
17
|
D |
80.9 |
| 80.9 | 80.9 |
19
|
S |
171.5 |
| 171.5 | 171.5 |
20
|
Q |
52.7 |
| 52.7 | 52.7 |
23
|
S |
105.9 |
| 105.9 | 105.9 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
1
|
T |
31.4 |
| 31.4 | 31.4 |
2
|
S |
180.2 |
| 180.2 | 180.2 |
3
|
D |
130.6 |
| 130.6 | 130.6 |
4
|
T |
76.0 |
| 76.0 | 76.0 |
6
|
S |
208.9 |
| 208.9 | 208.9 |
8
|
S |
178.9 |
| 178.9 | 178.9 |
10
|
S |
45.2 |
| 45.2 | 45.2 |
11
|
Q |
23.2 |
| 23.2 | 23.2 |
12
|
S |
80.5 |
| 80.5 | 80.5 |
14
|
D |
42.9 |
| 42.9 | 42.9 |
15
|
Q |
13.6 |
| 13.6 | 13.6 |
16
|
S |
60.2 |
| 60.2 | 60.2 |
17
|
D |
80.9 |
| 80.9 | 80.9 |
19
|
S |
171.5 |
| 171.5 | 171.5 |
20
|
Q |
52.7 |
| 52.7 | 52.7 |
23
|
S |
105.9 |
| 105.9 | 105.9 |
|
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