Mrv1652306242107393D 63 66 0 0 0 0 999 V2000 -6.9626 -0.4574 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 -0.9329 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -1.4219 0.2371 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7500 -2.8612 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 -3.4542 1.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -3.5530 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -2.7307 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -3.3095 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -2.5570 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.1906 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -0.3876 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -0.8670 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 0.0109 -0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7236 0.5378 -2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -0.8325 -0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2007 -0.8284 0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4964 0.5384 1.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8687 0.7821 1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 1.6233 0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6565 2.2817 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 1.1585 0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1981 -0.6017 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 0.7509 0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 -1.3782 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -0.6931 0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6385 -0.7366 2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 0.7286 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 1.1537 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 2.5050 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 3.4731 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 3.0466 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 1.7010 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 -0.0898 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3490 -1.2283 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5790 0.3653 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 -1.3248 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 -4.5755 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -4.3935 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -3.0490 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 0.7000 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -1.9264 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 0.6560 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 1.5267 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -0.2091 -3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -0.5683 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 -1.8874 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -1.5356 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.2651 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 0.5617 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1608 1.2045 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 2.4341 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4756 1.6407 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1561 3.2008 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 2.6687 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 0.8704 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 2.0501 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 1.3625 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -1.6512 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 0.3989 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 2.8347 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 4.5182 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 3.7744 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 1.4382 2.2891 H 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 25 3 1 0 0 0 0 32 27 1 0 0 0 0 24 7 1 0 0 0 0 21 13 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 6 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 1 0 0 0 18 50 1 0 0 0 0 19 51 1 1 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > NP0010626 > NP-MRD > [H]OC1=C2C(N([H])C(=O)[C@@]([H])(OC([H])([H])[H])[C@]2(O[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C([H])C([H])=C1\C([H])=C(/[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C1([H])[H] > InChI=1S/C26H31NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,20,23,28-29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,20+,23+,25+,26-/m0/s1 > VHCOEFMALBJZLE-AXOBRITRSA-N > C26H31NO5 > 437.536 > 437.220223102 > 5 > 63 > 48.28051118076837 > 1 > 4 > 0 > 1 > (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(1R,3S,4R)-4-hydroxy-1,3-dimethylcyclohexyl]ethenyl]-3-methoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one > 3.76 > 3.5788465276666668 > -4.81 > 0 > 4 > 0 > 10.815526618268564 > 9.305231308919891 > -1.191073273030737 > 99.02000000000001 > 125.44730000000001 > 4 > 1 > 6.81e-03 g/l > (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(1R,3S,4R)-4-hydroxy-1,3-dimethylcyclohexyl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one > 0 > NP0010626 > Aflaquinolone B $$$$