Mrv1652306242118303D 48 52 0 0 0 0 999 V2000 5.5658 2.2215 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 1.1235 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 0.0442 -0.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 1.2570 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 0.1676 0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4784 0.6841 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -0.0686 2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.3174 1.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0826 -1.8949 2.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -1.2470 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6345 -0.1327 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7742 -0.4633 -1.9840 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5816 -1.5598 -2.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.8098 -2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -1.0367 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -0.9711 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8618 0.3775 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 0.8921 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 2.2475 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 2.7156 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 1.8152 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 0.4591 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 -0.4318 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 -1.7943 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 -2.2274 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -1.3430 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -0.0079 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -1.7973 0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 1.8634 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 2.8037 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 2.9704 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -0.7132 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 1.6036 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 0.2183 3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -2.0511 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -2.4308 3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -2.1950 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.8127 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 0.4324 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -1.2406 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -0.8684 -3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -1.2852 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 2.9556 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 3.7810 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 2.2334 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4765 -0.0484 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 -2.4490 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 -3.2949 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 11 5 1 0 0 0 0 28 16 1 0 0 0 0 16 10 1 0 0 0 0 27 18 1 0 0 0 0 27 22 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 5 32 1 1 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 6 0 0 0 9 36 1 0 0 0 0 10 37 1 6 0 0 0 11 38 1 6 0 0 0 12 39 1 6 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > NP0006699 > NP-MRD > [H]O[C@@]1([H])C([H])=C([H])C2(OC3=C([H])C([H])=C([H])C4=C([H])C([H])=C([H])C(O2)=C34)[C@]2([H])[C@]([H])(O[H])C([H])=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H] > InChI=1S/C22H20O6/c1-12(23)26-16-9-8-15(25)21-20(16)14(24)10-11-22(21)27-17-6-2-4-13-5-3-7-18(28-22)19(13)17/h2-11,14-16,20-21,24-25H,1H3/t14-,15+,16-,20+,21+/m0/s1 > FRGSTJNRJXFGJS-NUJXGAOPSA-N > C22H20O6 > 380.396 > 380.125988364 > 5 > 48 > 38.04283477039438 > 1 > 2 > 0 > 1 > (4S,4aR,5S,8R,8aS)-4,8-dihydroxy-4a,5,8,8a-tetrahydro-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-5-yl acetate > 2.47 > 2.2999421809999996 > -3.45 > 0 > 5 > 0 > 14.713812052811186 > 14.102697724555817 > -3.0438877956662003 > 85.22000000000001 > 101.37060000000001 > 2 > 1 > 1.36e-01 g/l > (4S,4aR,5S,8R,8aS)-4,8-dihydroxy-4a,5,8,8a-tetrahydro-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-5-yl acetate > 0 > NP0006699 > Decaspirone B $$$$