Mrv1652304282217102D 65 70 0 0 1 0 999 V2000 4.4653 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -0.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5686 2.1132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3303 0.9470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1462 1.0690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6122 3.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9049 4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 3.0662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6079 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 1.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8403 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9594 2.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 -0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -0.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8519 0.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -0.8561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7806 -0.4614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0604 -0.0588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3512 1.8014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1353 1.1944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7129 1.9031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0366 2.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 3.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 3.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 4.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 4.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 5.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 5.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -0.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 3.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 3.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 4.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -1.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -1.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -2.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4064 3.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -0.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -1.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 -1.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 3 23 1 6 0 0 0 24 22 1 6 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 33 39 1 0 0 0 0 35 40 1 0 0 0 0 28 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 27 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 26 50 1 1 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 25 54 1 1 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 9 58 1 1 0 0 0 9 59 1 6 0 0 0 4 60 1 0 0 0 0 4 61 1 1 0 0 0 1 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 M END > NP0069860 > NP-MRD > CN1C=C(C=CC1=O)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H]4COC(=O)C5=C(CC[C@](C)(O)C(=O)O[C@H]1[C@@](C)(O)[C@@]2(O4)[C@H]3COC(C)=O)N=CC=C5 > InChI=1S/C43H50N2O20/c1-20(46)57-17-27-31-29-18-58-38(53)26-10-9-15-44-28(26)13-14-40(6,55)39(54)64-34-33(63-37(52)25-11-12-30(51)45(8)16-25)36(62-24(5)50)42(19-59-21(2)47,43(27,65-29)41(34,7)56)35(61-23(4)49)32(31)60-22(3)48/h9-12,15-16,27,29,31-36,55-56H,13-14,17-19H2,1-8H3/t27-,29+,31+,32+,33+,34+,35+,36+,40-,41+,42-,43-/m0/s1 > QDGNJXLMHMXTSI-BOVMLECKSA-N > C43H50N2O20 > 914.867 > 914.295692018 > 13 > 115 > 89.11754961913502 > 0 > 2 > 0 > 0 > (1R,3S,15S,18R,19S,20S,21S,22S,23R,24R,25R,26R)-20,22,23-tris(acetyloxy)-21,25-bis[(acetyloxy)methyl]-15,26-dihydroxy-15,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate > 1.46 > -1.6873132216666675 > -3.45 > 1 > 6 > 0 > 13.005135239946181 > 12.372002134234599 > 2.7149823264858397 > 293.28999999999996 > 211.41420000000008 > 15 > 0 > 3.22e-01 g/l > (1R,3S,15S,18R,19S,20S,21S,22S,23R,24R,25R,26R)-20,22,23-tris(acetyloxy)-21,25-bis[(acetyloxy)methyl]-15,26-dihydroxy-15,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl 1-methyl-6-oxopyridine-3-carboxylate > 0 > NP0069860 > Emarginatinine $$$$