ChEBI
  Marvin  09140512002D          

 24 27  0  0  0  0            999 V2000
    8.0262   -4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -4.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -4.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -5.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -5.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   -6.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -7.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035   -6.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412   -5.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -4.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -4.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -3.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -4.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -7.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -6.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -4.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -3.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 19  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  2  0  0  0  0
 11  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
 20  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18 15  2  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 23 17  1  0  0  0  0
 22 18  1  0  0  0  0
 21 20  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <ID>
CHEBI:2537

> <NAME>
alangimarine

> <DEFINITION>
A member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 3 and 12 respectively.

> <STAR>
3

> <SYNONYM>
Alangimarine; 2-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one

> <IUPAC_NAME>
12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one

> <FORMULA>
C19H16N2O3

> <MASS>
320.34202

> <MONOISOTOPIC_MASS>
320.11609

> <CHARGE>
0

> <SMILES>
COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O

> <INCHI>
InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3

> <INCHIKEY>
JWOCTFIJQXTYOK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4552958

> <CAS_REGISTRY_NUMBER>
77156-16-2

> <KEGG_COMPOUND_ACCESSION>
C09329

> <KNAPSACK_ACCESSION>
C00001797

$$$$