Mrv0541 08261423262D 57 63 0 0 1 0 999 V2000 -0.5498 4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 5.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 4.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 3.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 3.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 4.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -1.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 -1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 1.5513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6283 2.5257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4446 2.5595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7112 2.0041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8853 3.0969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9405 2.6983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8426 1.7295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2398 3.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 2.8995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2636 1.2139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1714 2.2237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5914 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 1.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7631 1.4340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3231 2.1050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7772 2.8201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6357 3.1920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 4.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 3.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 -0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 0.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 3.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 3.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 0.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 3.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 0.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 2.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 3.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 2.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 3.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 1.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 3.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 3.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 1.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 1.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 9 8 2 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 17 2 1 0 0 0 0 18 11 2 0 0 0 0 18 12 1 0 0 0 0 19 14 1 0 0 0 0 20 13 1 0 0 0 0 21 13 1 0 0 0 0 22 19 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 23 1 0 0 0 0 28 22 1 0 0 0 0 29 27 1 0 0 0 0 30 18 1 0 0 0 0 31 15 1 0 0 0 0 31 16 1 6 0 0 0 31 20 1 0 0 0 0 31 25 1 0 0 0 0 32 14 1 0 0 0 0 32 28 1 0 0 0 0 32 29 1 0 0 0 0 33 19 1 0 0 0 0 33 21 1 0 0 0 0 33 25 1 0 0 0 0 33 26 1 6 0 0 0 34 22 1 0 0 0 0 34 23 1 0 0 0 0 34 27 1 0 0 0 0 35 7 1 0 0 0 0 35 15 1 0 0 0 0 35 26 1 0 0 0 0 36 17 2 0 0 0 0 20 37 1 6 0 0 0 27 38 1 1 0 0 0 39 30 2 0 0 0 0 32 40 1 1 0 0 0 41 3 1 0 0 0 0 41 16 1 0 0 0 0 42 4 1 0 0 0 0 21 42 1 6 0 0 0 43 5 1 0 0 0 0 24 43 1 1 0 0 0 44 6 1 0 0 0 0 29 44 1 6 0 0 0 28 45 1 6 0 0 0 45 30 1 0 0 0 0 46 17 1 0 0 0 0 34 46 1 6 0 0 0 19 47 1 6 0 0 0 20 48 1 6 0 0 0 21 49 1 1 0 0 0 22 50 1 6 0 0 0 23 51 1 6 0 0 0 24 52 1 6 0 0 0 25 53 1 6 0 0 0 54 26 1 0 0 0 0 27 55 1 6 0 0 0 28 56 1 1 0 0 0 29 57 1 1 0 0 0 M END > T3D3078 > t3db > [H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=CC=C4)[C@]1([H])[C@@](OC(C)=O)([C@@]1([H])[C@]([H])(OC)[C@@]4([H])[C@]22C1([H])N(CC)C[C@]4(COC)[C@]([H])(O)C[C@]2([H])OC)[C@@]([H])(O)[C@]3([H])OC > InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 > XFSBVAOIAHNAPC-BHMXGGQCSA-N > C34H47NO11 > 645.7371 > 645.314911351 > 10 > 93 > 67.75448740038223 > 0 > 3 > 0 > 0 > (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate > 1.68 > -0.5432203869999994 > -2.96 > 1 > 7 > 1 > 13.231196967031938 > 12.534224076031425 > 9.736653457313482 > 153.45 > 161.8047 > 11 > 0 > 7.07e-01 g/l > aconitine > 0 > T3D3078 > Aconitine > 302-27-2 > (1‘±,3‘±,6‘±,14‘±,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate; Aconitane; Aconitin cristallisat > Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound $$$$