Mrv0541 10071315082D          

 17 19  0  0  0  0            999 V2000
    0.0207    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    0.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    2.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7  4  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 13 16  2  0  0  0  0
  2  1  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <ID>
CHEBI:68919

> <NAME>
bruceolline H

> <DEFINITION>
An indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis.

> <STAR>
3

> <IUPAC_NAME>
6-hydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indole-1,2-dione

> <FORMULA>
C13H11NO3

> <MASS>
229.23130

> <MONOISOTOPIC_MASS>
229.07389

> <CHARGE>
0

> <SMILES>
CC1(C)C(=O)C(=O)c2c1[nH]c1cc(O)ccc21

> <INCHI>
InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3

> <INCHIKEY>
JGPRUCFGUSXLES-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
22123609

> <PUBMED_CITATION>
22070654

$$$$