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Year of first isolation: |
2017 |
| Formula: | C35H56O13 |
| Molecular weight: | 684 |
| Occurence in plants: |
Serratula chinensis [Asteraceae] »  ![Wikipedia: Serratula chinensis [Asteraceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)OC(=O)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CCC(C)(C)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-2-(((2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | JYWPYPJUPHIBOJ-VCWLNJAPSA-N | | InChI | InChI=1S/C35H56O13/c1-17(37)46-22-14-20-21(38)13-19-18(32(20,4)15-23(22)47-30-29(42)28(41)27(40)24(16-36)48-30)7-11-33(5)25(8-12-35(19,33)45)34(6,44)26(39)9-10-31(2,3)43/h13,18,20,22-30,36,39-45H,7-12,14-16H2,1-6H3/t18-,20-,22+,23-,24?,25-,26+,27+,28?,29?,30+,32+,33+,34+,35+/m0/s1 |
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| HRESI-MS | 707.3609 [M+Na]+, calculated 707.3613 for C35H56O13Na |
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| C5D5N | | 01 | 37.5 | | 02 | 74.1 | | 03 | 68.6 | | 04 | 29.8 | | 05 | 52.1 | | 06 | 202.6 | | 07 | 122.2 | | 08 | 167.3 | | 09 | 34.6 | | 10 | 39.0 | | 11 | 21.2 | | 12 | 32.0 | | 13 | 48.2 | | 14 | 84.5 | | 15 | 32.1 | | 16 | 21.8 | | 17 | 50.3 | | 18 | 18.1 | | 19 | 24.3 | | 20 | 77.1 | | 21 | 22.0 | | 22 | 77.9 | | 23 | 27.7 | | 24 | 42.9 | | 25 | 70.0 | | 26 | 30.5 | | 27 | 30.2 | | [sugar] 1' | 104.4 | | [sugar] 2' | 72.8 | | [sugar] 3' | 75.6 | | [sugar] 4' | 70.4 | | [sugar] 5' | 77.2 | | [sugar] 6' | 62.5 |
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| C5D5N | | 01-Ha | 1.87 | | 01-He | 2.46 | | 02-Ha | 4.57 | | 03-He | 5.70 (br, s) | | 04-Ha | 2.04 | | 04-He | 1.84 | | 05-H | 2.66 (dd, 14.0, 4.0) | | 07-H | 6.24 (d, 2.0) | | 09-H | 3.63 (br, s) | | 11-Ha | 1.73 | | 11-He | 2.07 | | 12-Ha | 2.54 | | 12-He | 1.91 | | 15-Ha | 1.92 | | 15-Hb | 2.13 | | 16-Ha | 2.54 | | 16-Hb | 1.91 | | 17-H | 2.97 (t, 9.0) | | 18-Me | 1.21 (s) | | 19-Me | 1.04 (s) | | 21-Me | 1.57 (s) | | 22-H | 3.89 (d, 10.0) | | 23-Ha | 2.18 | | 23-Hb | 1.87 | | 24-Ha | 2.33 | | 24-Hb | 1.83 | | 26-Me | 1.41 (s) | | 27-Me | 1.42 (s) | | [sugar] 1' | 4.95 (d, 7.5) | | [sugar] 2' | 4.00 (t, 8.0) | | [sugar] 3' | 4.23 | | [sugar] 4' | 4.25 | | [sugar] 5' | 3.94 | | [sugar] 6' 6'' | 4.55 (dd, 11.0, 2.5), 4.38 (dd, 11.0, 5.0) |
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| M.P. | °C ; | | [α]D25 | + 13.4 ° (c 0.01; MeOH) | | IR (KBr) ν max (cm-1) | 33423, 2962, 2929, 1728, 1660, 1382, 1051 | | UV (MeOH) λ max (log ε) | 242 () ; |
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Permanent link to this datasheet: 3-O-ACETYL-20-HYDROXYECDYSONE 2-O-β-D-GLUCOPYRANOSIDE
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