Ketcher 06201716342D 1 1.00000 0.00000 0 29 33 0 1 0 999 V2000 13.5282 -5.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5282 -5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7382 -6.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3478 -4.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9186 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3185 -3.5887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9186 -5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1966 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7088 -4.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6797 -3.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3478 -6.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1966 -5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1966 -3.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0160 -4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0700 -4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9866 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0700 -6.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0160 -3.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9866 -6.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2506 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2506 -5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3478 -7.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4698 -7.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3727 -6.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3727 -7.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2258 -7.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0430 -7.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3676 -5.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5304 -6.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 1 9 1 1 0 0 3 2 2 0 0 0 11 2 1 0 0 0 7 3 1 0 0 0 4 6 1 0 0 0 8 4 1 0 0 0 7 5 2 0 0 0 15 5 1 0 0 0 13 6 1 0 0 0 10 6 1 0 0 0 17 7 1 0 0 0 12 8 1 0 0 0 14 8 1 0 0 0 8 16 1 6 0 0 10 9 1 0 0 0 12 11 1 0 0 0 22 11 1 0 0 0 18 13 1 0 0 0 18 14 2 0 0 0 20 15 2 0 0 0 19 16 1 0 0 0 21 17 2 0 0 0 21 20 1 0 0 0 24 21 1 0 0 0 23 22 2 0 0 0 26 22 1 0 0 0 25 24 1 0 0 0 26 27 1 0 0 0 4 28 1 6 0 0 11 29 1 1 0 0 M CHG 1 6 1 M END > CHEBI:136640 > (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium > An indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. > 3 > (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine > (3beta,5alpha,12beta,19alpha)-3-hydroxy-16-methoxy-3-(methoxycarbonyl)-1,2,6,7-tetradehydroaspidospermidin-9-ium > C22H27N2O4 > 383.462 > 383.19653 > 1 > [C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O > InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1 > ADHQBWGHPFFYKI-JKLQHZFJSA-O > CPD-19892 > 25918424 $$$$