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Year of first isolation: |
2021 |
| Formula: | C21H28O5 |
| Molecular weight: | 360 |
| Occurence in plants: |
Cyanotis arachnoidea [Commelinaceae] »  ![Wikipedia: Cyanotis arachnoidea [Commelinaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@H](O[H])[C@H]1CC=C2[C@@]1(CCC3=C2C(C(=C4[C@@]3(C[C@@H]([C@@H](C4)O[H])O[H])C)O[H])=O)C » 
| | IUPAC Name | (2S,3R,10R,13R,17S)-2,3,6-trihydroxy-17-((S)-1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,10,11,12,13,16,17-decahydro-7H-cyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | MDKHMIPDOCCOFX-IXPLOCOZSA-N | | InChI | InChI=1S/C21H28O5/c1-10(22)11-4-5-12-17-13(6-7-20(11,12)2)21(3)9-16(24)15(23)8-14(21)18(25)19(17)26/h5,10-11,15-16,22-25H,4,6-9H2,1-3H3/t10-,11-,15-,16+,20-,21-/m1/s1 |
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| HRESIMS (positive ion mode) m/z
| 361.20089 [M+H]+, calculated for C21H29O5 361.20095 |
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| DMSO-d6 | | 01 | 41.7 | | 02 | 68.3 | | 03 | 72.2 | | 04 | 27.1 | | 05 | 133.0 | | 06 | 142.8 | | 07 | 179.7 | | 08 | 123.2 | | 09 | 164.1 | | 10 | 41.1 | | 11 | 23.8 | | 12 | 34.8 | | 13 | 44.6 | | 14 | 141.5 | | 15 | 126.5 | | 16 | 35.4 | | 17 | 57.8 | | 18 | 16.0 | | 19 | 27.3 | | 20 | 67.0 | | 21 | 24.3 |
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| DMSO-d6 | | 01-Hɑ | 1.26 | | 01-Hβ | 2.27 (dd, 14.1, 3.0) | | 02-Hɑ | 3.83 | | 03-Hɑ | 3.33 | | 04-Hɑ | 2.91 (ddd, 12.2, 4.6, 1.0) | | 04-Hβ | 2.38 (d, 12.2) | | 05-H | - | | 07-H | - | | 09-H | - | | 11-Hɑ | 2.58 | | 11-Hβ | 2.52 | | 12-Hɑ | 1.34 | | 12-Hβ | 1.99 | | 14-Hɑ | - | | 15-Hɑ | - | | 15-Hβ | 6.77 (dd, 3.2, 2.2) | | 16-Hɑ | 2.46 | | 16-Hβ | 2.35 | | 17-Hɑ | 1.58 (dt, 10.2, 8.2) | | 18-Me | 0.76 (s) | | 19-Me | 1.40 (s) | | 20-H | 3.68 (dq, 14.5, 6.1) | | 21-Me | 1.15 (d, 6.1) |
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| M.P. | — °C ; | | [α]D25 | +81° (c 0.061 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
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Permanent link to this datasheet: BATHORISTERONE
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