Mrv0541 01211410382D          

 25 28  0  0  0  0            999 V2000
    4.4509   -4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -6.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -4.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -6.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7486   -4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7486   -6.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -6.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570   -5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8714   -4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8714   -6.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5859   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5859   -5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003   -4.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003   -6.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -5.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0148   -5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0148   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  0  0  0  0
 10 21  1  0  0  0  0
  7 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <ID>
CHEBI:77048

> <NAME>
pavine

> <DEFINITION>
A racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine.

> <STAR>
3

> <SYNONYM>
racemic pavine; rac-pavine; (5RS,11RS)-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene; (+-)-pavine

> <IUPAC_NAME>
rac-(5R,11R)-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene

> <FORMULA>
C20H23NO4

> <MASS>
341.40090

> <MONOISOTOPIC_MASS>
341.16271

> <CHARGE>
0

> <SMILES>
COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC

> <INCHI>
InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3

> <INCHIKEY>
SRSPZLZVGPJHJH-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
7495317

> <WIKIPEDIA_ACCESSION>
Pavine_(molecule)

> <PUBMED_CITATION>
19624470

$$$$