2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane
AlkaPlorer ID: AK084079
Synonym: "4alpha-methoxycarbonyl-5beta-(2''-methylheptyl)-2alpha-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazine", '', 'chinese bittersweet alkaloid II', 'Chinese bittersweet alkaloid II'
IUPAC Name: methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
Structure
SMILES: CCCCCC(C)C[C@H]1CO[C@H](C2=CC=CN2)N[C@@H]1C(=O)OC
InChI: InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1
InChIKey: UNQFHHAPQIDJED-AZZBFNOKSA-N
Reference
Two alkaloids from Chinese bittersweet Celastrus angulatus
PubChem CID: 70697847
LOTUS: LTS0226933
NPASS: NPC109775
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Celastrus angulatus | Celastrus | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 322.4490000000001
TPSA？: 63.35
MolLogP？: 3.397400000000001
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|