Isobubbialine

Isobubbialine
Identifiers
	IUPAC name (1R,2R,7S,14S)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one;
CAS Number	182209-97-8;
PubChem CID	102003051;
CompTox Dashboard (EPA)	DTXSID501336479 ;
Chemical and physical data
Formula	C12H15NO3
Molar mass	221.256 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES C1C[C@@H]2[C@@]34C[C@@H]([C@@H](N2C1)CC3=CC(=O)O4)O;
	InChI InChI=1S/C12H15NO3/c14-9-6-12-7(5-11(15)16-12)4-8(9)13-3-1-2-10(12)13/h5,8-10,14H,1-4,6H2/t8-,9-,10+,12+/m0/s1; Key:LXHGRIAYJAHNHR-UXCLJVHYSA-N;

Isobubbialine is a chemical compound first found in Phyllanthus niruri.^[1] It is related to bubbialine.

FormulaC₁₂H₁₅NO₃

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Identifiers

IUPAC name (1R,2R,7S,14S)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0^1,9.0^2,6]tetradec-9-en-11-one
CAS Number	182209-97-8
PubChem CID	102003051
CompTox Dashboard (EPA)	DTXSID501336479
Chemical and physical data
Formula	C₁₂H₁₅NO₃
Molar mass	221.256 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES C1C[C@@H]2[C@@]34C[C@@H]([C@@H](N2C1)CC3=CC(=O)O4)O
InChI InChI=1S/C12H15NO3/c14-9-6-12-7(5-11(15)16-12)4-8(9)13-3-1-2-10(12)13/h5,8-10,14H,1-4,6H2/t8-,9-,10+,12+/m0/s1 Key:LXHGRIAYJAHNHR-UXCLJVHYSA-N