Ketcher 11211715362D 1 1.00000 0.00000 0 26 30 0 0 0 999 V2000 7.6408 -3.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 -4.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 -1.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -2.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 -4.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1115 -2.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -2.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 -3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -4.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1115 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 -4.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 -5.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5828 -5.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 -5.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3266 -4.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 -6.9393 0.0000 C 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 2 3 1 6 0 0 11 2 1 0 0 0 7 3 1 0 0 0 4 6 1 1 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 11 22 1 6 0 0 11 25 1 1 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 23 22 2 0 0 0 24 22 1 0 0 0 26 24 1 0 0 0 M CHG 1 6 1 M END > CHEBI:138461 > (3R)-3-hydroxy-2,3-dihydrotabersoninium > An indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. > 3 > methyl 3beta-hydroxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-inium-3alpha-carboxylate; (3R)-3-hydroxy-2,3-dihydrotabersonine > (2beta,3beta,5alpha,9beta,12beta,19alpha)-3-hydroxy-3-(methoxycarbonyl)-6,7-didehydroaspidospermidin-9-ium > C21H27N2O3 > 355.451 > 355.20162 > 1 > [C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O > InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16-,17+,19+,20+,21-/m1/s1 > GITWMSHGVHCOTC-GZSKETOLSA-O > CPD-19898 $$$$