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Year of first isolation: |
2013 |
| Formula: | C28H42O6 |
| Molecular weight: | 474 |
| Occurence in plants: |
Aerva javanica [Amaranthaceae] »  ![Wikipedia: Aerva javanica [Amaranthaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC1(C(=C)CC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C | 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@@]1([C@H](CC(=C)C(O1)(C)C)O)C)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R,3S)-3-hydroxy-2,6,6-trimethyl-5-methylideneoxan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 72696363 | InChiKey
[ ChemIDPlus: search ] | KWUSGWHZHASJEA-DJLZTQTLSA-N | | InChI | InChI=1S/C28H42O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-33H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23-,25+,26+,27+,28+/m0/s1 |
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| EI-MS m/z (relative intensity %) | 474 [M]+ (3), 456 [M-H2O]+ (5), 438 [M-2H2O]° (4), 420 [M-3H20]+ (2), 362 (25), 346 (63), 328 (63), 319 (62), 301 (100), 283 (7), 155 (12), 128 (5), 112 (9), 94 (11) | | HREI-MS | m/z 474.2977, calculated for C28H42O6 474.2981 | | CI-MS (NH3) m/z | |
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| CDCl3 | | 01 | 36.2 | | 02 | 67.2 | | 03 | 67.0 | | 04 | 31.4 | | 05 | 49.0 | | 06 | 205.1 | | 07 | 121.4 | | 08 | 166.2 | | 09 | 33.5 | | 10 | 38.1 | | 11 | 20.5 | | 12 | 30.8 | | 13 | 47.2 | | 14 | 84.1 | | 15 | 31.1 | | 16 | 20.4 | | 17 | 48.6 | | 18 | 17.2 | | 19 | 23.7 | | 20 | 76.2 | | 21 | 20.0 | | 22 | 77.2 | | 23 | 33.6 | | 24 | 153.5 | | 25 | 72.3 | | 26 | 29.1 | | 27 | 29.6 | | 28 | 110.7 |
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| CDCl3 | | 01-Ha | 1.28 (m) | | 01-He | 1.72 (m) | | 02-Ha | 3.72 (d, 3.2) | | 03-He | 3.87 (dd, 11.1, 3.2) | | 04-Ha | 1.57 (m) | | 04-He | 1.63 (m) | | 05-H | 2.30 'dd, 11.1, 3.5) | | 07-H | 5.76 (s) | | 09-H | 2.97 (m) | | 11-Ha | 1.52 (m) | | 11-He | 1.65 (m) | | 12-Ha | 2.00 (m) | | 12-He | 1.81 (m) | | 15-Ha | 1.91 (m) | | 15-Hb | 1.45 (m) | | 16-Ha | 1.92 (m) | | 16-Hb | 1.74 (m) | | 17-H | 2.27 (t, 9.5) | | 18-Me | 0.76 (s) | | 19-Me | 0.87 (s) | | 21-Me | 1.14 (s) | | 22-H | 3.48 (br, d, 4.0) | | 23-Ha | 2.25 (m) | | 23-Hb | 2.10 (m) | | 26-Me | 1.32 (s) | | 27-Me | 1.23 (s) | | 28-CH2= | 5.02 (s), 4.81 (s) |
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| M.P. | °C ; | | [α]D26 | + 20.5 ° (c 0.11; MeOH) | | IR (KBr) ν max (cm-1) | 3475, 1650, 1635 | | UV (EtOH) λ max (log ε) | 242 (4.07) ; |
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Permanent link to this datasheet: AERVECDYSTEROID B
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