Mrv1652306031606032D 42 47 0 0 1 0 999 V2000 -0.3848 -1.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1669 -2.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3716 -2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 -0.3255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4217 -0.6251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4561 -0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -0.7229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4355 0.7637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9948 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.7193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9223 1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 0.3235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6370 0.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9335 -1.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 -1.6570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 0.1326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2362 -0.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 1.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 1.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -1.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -0.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -1.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 1.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -1.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 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 16 14 1 0 0 0 0 16 15 1 0 0 0 0 17 5 1 6 0 0 0 18 12 1 0 0 0 0 18 17 1 0 0 0 0 19 10 2 0 0 0 0 20 11 2 0 0 0 0 20 19 1 0 0 0 0 21 12 1 0 0 0 0 22 13 1 0 0 0 0 23 18 1 0 0 0 0 23 22 1 0 0 0 0 24 21 1 0 0 0 0 25 23 1 0 0 0 0 26 17 1 0 0 0 0 27 13 1 1 0 0 0 27 19 1 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 28 4 1 0 0 0 0 28 20 1 0 0 0 0 28 24 1 0 0 0 0 29 6 1 0 0 0 0 29 7 1 0 0 0 0 29 14 1 0 0 0 0 30 15 1 0 0 0 0 30 21 1 0 0 0 0 30 22 1 0 0 0 0 30 26 1 0 0 0 0 31 16 1 0 0 0 0 32 25 1 0 0 0 0 26 33 1 1 0 0 0 34 16 1 0 0 0 0 17 35 1 1 0 0 0 18 36 1 1 0 0 0 21 37 1 1 0 0 0 22 38 1 1 0 0 0 39 23 1 0 0 0 0 24 40 1 6 0 0 0 41 25 1 0 0 0 0 26 42 1 6 0 0 0 M CHG 1 30 1 M END > CHEM042658 > chemdb > [H]C(O)(CN(CC)CC)C[N+]12[C@@]3([H])C[C@@]45C6=CC=CC=C6N(C)[C@@]4([H])[C@]1([H])C[C@@]([H])(C3([H])C5([H])O)[C@]([H])(CC)[C@@]2([H])O > InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18+,21-,22-,23?,24-,25?,26+,27+,30?/m0/s1 > IXLGLCQSNUMEGQ-UUFJJBBASA-N > C27H42N3O3 > 456.65 > 456.322068645 > 1.31 > -3.64 > 1.14e-01 g/l > (1R,9R,10S,12S,13S,14R,16S)-15-[3-(diethylamino)-2-hydroxypropyl]-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-trien-15-ium $$$$