|
|
|
|
Year of first isolation: |
2023 |
| Formula: | C27H38O8 |
| Molecular weight: | 490 |
| Occurence in plants: |
Cyanotis arachnoidea [Commelinaceae] »  ![Wikipedia: Cyanotis arachnoidea [Commelinaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | O[C@@H]1[C@H](O)CC([C@]2(C)C1)=C(O)C(C3C2=CC[C@@]4(C)[C@]3([H])C(C(O5)[C@]4([H])[C@](O)(C)[C@H]5CCC(C)(O)C)=O)=O » 
| | IUPAC Name | (4R,5S,6aR,8aR,8bR,9R,10R,12aR)-2,4,5,9-tetrahydroxy-10-(3-hydroxy-3-methylbutyl)-6a,8a,9-trimethyl-4,5,6,6a,8,8a,8b,9,10,11a,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-1,12(3H)-dione | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | CRMQPNIAPSOLGG-RBZBJAKZSA-N | | InChI | InChI=1S/C27H38O8/c1-24(2,33)8-7-16-27(5,34)23-22(35-16)21(32)18-17-12(6-9-25(18,23)3)26(4)11-15(29)14(28)10-13(26)19(30)20(17)31/h6,14-18,22-23,28-30,33-34H,7-11H2,1-5H3/t14-,15+,16-,17?,18+,22?,23+,25+,26-,27+/m1/s1
|
| |
| HRESIMS (positive ion mode) m/z
| 491.26435 [M+H]+, calculated for C27H39O8+ 491.26394;
513.2444 [M+Na]+, calculated for C27H38O8Na+ 513.24589; |
|
|
| DMSO-d6 | | 01 | 41.1 | | 02 | 68.0 | | 03 | 71.9 | | 04 | 26.8 | | 05 | 133.7 | | 06 | 142.6 | | 07 | 179.1 | | 08 | 124.8 | | 09 | 161.3 | | 10 | 40.76 | | 11 | 21.4 | | 12 | 34.0 | | 13 | 35.5 | | 14 | 50.7 | | 15 | 212.5 | | 16 | 80.1 | | 17 | 57.6 | | 18 | 17.1 | | 19 | 27.0 | | 20 | 78.8 | | 21 | 23.6 | | 22 | 89.9 | | 23 | 22.2 | | 24 | 40.8 | | 25 | 68.7 | | 26 | 29.1 | | 27 | 29.7 |
|
| DMSO-d6 | | 01-Hɑ | 1.13 | | 01-Hβ | 2.17 | | 02-Hɑ | 3.81 | | 03-Hɑ | 3.33 | | 04-Hɑ | 2.93 | | 04-Hβ | 2.36 | | 05-H | - | | 07-H | - | | 09-H | - | | 11-Hɑ | ~ 2.34 | | 11-Hβ | ~ 2.34 | | 12-Hɑ | 1.07 | | 12-Hβ | 1.56 | | 14-Hβ | 4.05 | | 15-Hɑ | - | | 15-Hβ | - | | 16-Hɑ | 4.10 | | 16-Hβ | - | | 17-Hɑ | 2.34 | | 18-Me | 1.22 | | 19-Me | 1.35 | | 20-H | - | | 21-Me | 1.31 | | 22-H | 3.33 | | 23-H | 1.51, 1.43 | | 24-H | 1.57, 1.31 | | 25-H | - | | 26-Me | 1.07 | | 27-Me | 1.08 | | HO-02 | 4.59 | | HO-03 | 4.93 | | HO-06 | 8.15 | | HO-20 | 4.73 | | HO-25 | 4.13 |
|
| |
| M.P. | — °C ; | | [α]D25 | +68.8° (c 0.1; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
| |
| |
| |
| |
Permanent link to this datasheet: OXYCALONYSTERONE A
|
|
