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Year of first isolation: |
2026 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| Occurence in plants: |
Sagina japonica [Caryophyllaceae] » 
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@]4([H])C([C@H](O)CCC(C)(O)C)=C)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-17-((R)-3,6-dihydroxy-6-methylhept-1-en-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one
| | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | VGYUPPXRKOBXMF-HNWLESLQSA-N | | InChI | InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,16-17,19-20,22-23,28,30-33H,1,6-11,13-14H2,2-5H3/t16-,17?,19-,20+,22+,23-,25+,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | HR-ESI-MS | 485.2883 (M+Na)+, calculated for C27H42O6Na+ 485.2874 | | EI-MS m/z (relative intensity %) | |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 66.6 | | 03 | 66.7 | | 04 | 31.5 | | 05 | 50.1 | | 06 | 202 | | 07 | 120 | | 08 | 164 | | 09 | 33.2 | | 10 | 37.7 | | 11 | 20.1 | | 12 | 29.0 | | 13 | 47.1 | | 14 | 82.8 | | 15 | 30.7 | | 16 | 26.2 | | 17 | 46.0 | | 18 | 16.7 | | 19 | 23.8 | | 20 | 152 | | 21 | 110 | | 22 | 74.4 | | 23 | 30.7 | | 24 | 40.4 | | 25 | 68.6 | | 26 | 29.3 | | 27 | 29.4 |
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| DMSO-d6 | | 01-Ha | 1.26 (o) 1.59-1.60 | | 01-He | 11.59-1.60 | | 02-Ha | 3.62 (d, 9.5) | | 03-He | 3.77 (brs) | | 04-Ha | 1.49-1.53 (m) | | 04-He | 1.60 (o) | | 05-H | 2.2 (dd, 13.1, 4.0) | | 07-H | 5.65 (d, 2.6) | | 09-H | 3.02 (t, 9.5) | | 11-Ha | 1.47-1.49 (m) | | 11-He | 1.68 (o) | | 12-Ha | 1.94-1.98 (m) | | 12-He | 1.39-1.42 (m) | | 15-Ha | 1.90-1.94 (m) | | 15-Hb | 1.57-1.59 (m) | | 16-Ha | 1.80-1.84 (m) | | 16-Hb | 1.68 (o) | | 17-H | 3.02 (t, 9.5) | | 18-Me | 0.54 (s) | | 19-Me | 0.83 (s) | | 21-Ha | 5.07 (s) | | 21-Hb | 4.92 (s) | | 22-H | 3.72 (q, 6.2) | | 23-Ha | 1.54-1.57 (m) | | 23-Hb | 1.44 (o) | | 24-Ha | 1.45 (o) | | 24-Hb | 1.26 (o) | | 26-Me | 1.06 (o) | | 27-Me | 1.06 (o) |
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| M.P. | — °C ; | | [α]D20 | ± ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | 3391, 2949, 29.22, 1638, 1061, 880, 596 | | UV (MeOH) λ max (log ε) | 2.42 (2.15) |
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Permanent link to this datasheet: JAPONICONE A
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