Marvin 01021315042D 36 40 0 0 0 0 999 V2000 13.9797 -14.8166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9879 -13.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5518 -14.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2648 -15.2303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5591 -13.9816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2773 -13.5794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2881 -12.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5825 -12.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8516 -13.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8644 -12.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1613 -12.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4408 -12.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4280 -13.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1356 -13.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7327 -12.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 -12.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7060 -13.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9977 -13.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2608 -16.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5436 -16.4657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6931 -15.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4101 -14.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8327 -16.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1175 -16.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1093 -17.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5437 -17.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8220 -17.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8117 -18.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5223 -18.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2447 -18.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2516 -17.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5134 -19.7674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9564 -18.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9777 -15.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8379 -14.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2581 -16.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 13 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 8 10 1 0 0 0 0 4 19 1 0 0 0 0 9 10 2 0 0 0 0 20 19 1 0 0 0 0 5 3 1 0 0 0 0 1 21 1 6 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 20 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 1 4 1 0 0 0 0 9 14 1 0 0 0 0 26 27 2 0 0 0 0 10 11 1 0 0 0 0 27 28 1 0 0 0 0 11 12 2 0 0 0 0 28 29 2 0 0 0 0 12 13 1 0 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 2 6 1 0 0 0 0 29 32 1 0 0 0 0 12 15 1 0 0 0 0 30 33 1 0 0 0 0 5 9 1 0 0 0 0 4 34 1 6 0 0 0 15 16 1 0 0 0 0 5 35 1 6 0 0 0 20 36 1 6 0 0 0 M END > CHEBI:65740 > 7'-O-demethylisocephaeline > A pyridoisoquinoline consisting of (1'β)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. > 3 > (1'beta)-10,11-dimethoxyemetan-6',7'-diol > C27H36N2O4 > 452.58570 > 452.26751 > 0 > [H][C@]1(C[C@]2([H])NCCc3cc(O)c(O)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC > InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1 > HGQNZTBYUKKJLH-CQOCVSQPSA-N > 9674985 > 12880315 $$$$