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Year of first isolation: |
2017 |
| Formula: | C29H46O9 |
| Molecular weight: | 538 |
| 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)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)C[C@H](C(C)(C)O)OC(=O)C)O)O)C)C » 
| | IUPAC Name | (3R,5R,6R)-2,5,6-trihydroxy-2-methyl-6-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl acetate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | ZUZLCBCDCHXDBV-RFNGHESCSA-N | | InChI | InChI=1S/C29H46O9/c1-15(30)38-24(25(2,3)35)13-23(34)28(6,36)22-8-10-29(37)17-11-19(31)18-12-20(32)21(33)14-26(18,4)16(17)7-9-27(22,29)5/h11,16,18,20-24,32-37H,7-10,12-14H2,1-6H3/t16-,18-,20+,21-,22-,23+,24+,26+,27+,28+,29+/m0/s1 |
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| HRESI-MS | 561.3045 [M+Na]+, calculated 561.3034 for C29H46O9Na |
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| CD3OD | | 01 | 37.4 | | 02 | 68.7 | | 03 | 68.5 | | 04 | 32.8 | | 05 | 51.8 | | 06 | 206.2 | | 07 | 121.8 | | 08 | 167.9 | | 09 | 35.1 | | 10 | 39.3 | | 11 | 21.5 | | 12 | 32.5 | | 13 | 48.5 | | 14 | 85.2 | | 15 | 31.8 | | 16 | 21.3 | | 17 | 50.4 | | 18 | 18.1 | | 19 | 24.4 | | 20 | 77.6 | | 21 | 21.0 | | 22 | 73.8 | | 23 | 33.1 | | 24 | 78.7 | | 25 | 72.7 | | 26 | 26.0 | | 27 | 26.0 | | Ac 1´ | 173.0 | | Ac 2´ | 21.0 |
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| CD3OD | | 01-Ha | 1.44 | | 01-He | 1.80 | | 02-Ha | 3.84 | | 03-He | 3.96 (br, s) | | 04-Ha | 1.72 | | 04-He | 1.72 | | 05-H | 2.40 (dd, 13.0, 4.5) | | 07-H | 5.82 (d, 2.5) | | 09-H | 3.17 | | 11-Ha | 1.70 | | 11-He | 1.81 | | 12-Ha | 2.14 | | 12-He | 1.77 | | 15-Ha | 1.61 | | 15-Hb | 1.96 | | 16-Ha | 1.98 | | 16-Hb | 1.72 | | 17-H | 2.35 (t, 9.5) | | 18-Me | 0.90 (s) | | 19-Me | 0.98 (s) | | 21-Me | 1.20 (s) | | 22-H | 3.31 | | 23-Ha | 1.76 | | 23-Hb | 1.57 | | 24-H | 5.09 (dd, 10.5, 1.5) | | 26-Me | 1.21 (s) | | 27-Me | 1.19 (s) | | CH3-CO | 2.11 (s) |
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| M.P. | °C ; | | [α]D25 | + 45.4 ° (c 0.01; MeOH) | | IR (KBr) ν max (cm-1) | 3420, 2964, 2929, 1713, 1648, 1383, 1054 | | UV (MeOH) λ max (log ε) | 242 () ; |
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Permanent link to this datasheet: 24-O-ACETYL-EPI-ABUTASTERONE
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