Mrv1652304282214002D 47 57 0 0 1 0 999 V2000 8.3161 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9078 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7058 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9120 -1.7960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3203 -2.3709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5223 -3.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 -3.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -1.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -0.7711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7100 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1040 1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 1.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8394 1.1527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0933 2.0737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9080 2.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 1.6652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8765 1.0419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6514 0.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -0.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 2.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5986 3.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 4.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 3.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 4.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -2.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5037 -1.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3017 -0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2975 -1.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 1 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 18 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 20 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 21 34 1 0 0 0 0 34 35 1 1 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 11 39 1 0 0 0 0 39 40 1 0 0 0 0 9 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 4 45 1 1 0 0 0 45 46 1 0 0 0 0 45 47 1 1 0 0 0 M END > NP0067336 > NP-MRD > COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)C2=CC(=CC=C2N[C@]15CC3)[C@H]1C[C@@]2(CCCN3CCC4=C([C@H]23)N1C1=CC=CC=C41)[C@@H](C)O > InChI=1S/C40H48N4O3/c1-24(45)38-13-6-17-42-19-11-27-26-7-3-4-8-31(26)44(33(27)34(38)42)32(23-38)25-9-10-30-28(21-25)39-16-20-43-18-5-12-37(36(39)43)14-15-40(39,41-30)29(22-37)35(46)47-2/h3-4,7-10,21,24,29,32,34,36,41,45H,5-6,11-20,22-23H2,1-2H3/t24-,29+,32-,34-,36+,37-,38+,39-,40-/m1/s1 > NKQJSTGACVZXMS-GJSHZQPMSA-N > C40H48N4O3 > 632.849 > 632.372641422 > 5 > 95 > 71.6259007490442 > 1 > 2 > 0 > 0 > methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-18-carboxylate > 4.80 > 4.609931381666666 > -5.08 > 0 > 11 > 2 > 18.09769385783979 > 14.901794211384317 > 10.160111311799191 > 69.97 > 184.17609999999996 > 4 > 0 > 5.31e-03 g/l > methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-18-carboxylate > 0 > NP0067336 > (+)-Kopsoffinol $$$$