CDK 1029232200 45 52 0 0 0 0 0 0 0 0999 V2000 -0.6709 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -2.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -3.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -4.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -4.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -2.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -3.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -4.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -3.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -4.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -5.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 -4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1063 -1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6454 -0.3877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3458 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 0.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -1.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -1.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 19 14 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 1 0 0 0 22 19 1 0 0 0 0 23 20 1 6 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 7 11 1 0 0 0 0 12 15 1 0 0 0 0 14 18 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 32 33 1 0 0 0 0 35 38 1 0 0 0 0 37 41 1 0 0 0 0 M END > CHEBI:202340 > Isoquinocycline A > 2 > (16R,17R,19R)-16-[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy-3,10-dihydroxy-17-methylspiro[18-oxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2,4(13),6(11),7,9,14-hexaene-19,5'-3,6-dihydro-2H-pyrrolo[2,3-b]pyrrole]-5,12-dione > C33H34N2O10 > 618.639 > 618.22135 > 0 > O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](OC5OC(C(O)(C(O)C)C(C5)O)C)[C@@]6(O[C@]7(C(C4=C3O)C6)NC8=NCCC8=C7)C > InChI=1S/C33H34N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,11,13-14,19,21-22,29,36-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t13?,14?,19?,21?,22?,29-,31-,32-,33?/m1/s1 > LHDJGLQULHMCSJ-WGNOBJAYSA-N $$$$