Mrv1652309032205462D 32 34 0 0 1 0 999 V2000 2.0139 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -0.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6087 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 0.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 1.4867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1231 2.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 2.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 1.6703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6208 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 3.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 1.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5840 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 0.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 3.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 0.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5840 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 2 0 0 0 0 20 30 1 0 0 0 0 19 31 1 0 0 0 0 4 31 1 0 0 0 0 31 32 1 1 0 0 0 M END > NP0168062 > NP-MRD > COC1=C[C@]2(CC=C)[C@@H](C)[C@H](C3=CC(OC)=C(O)C(OC)=C3)[C@](OC)([C@@H]1OC(C)=O)C2=O > InChI=1S/C24H30O8/c1-8-9-23-12-18(30-6)21(32-14(3)25)24(31-7,22(23)27)19(13(23)2)15-10-16(28-4)20(26)17(11-15)29-5/h8,10-13,19,21,26H,1,9H2,2-7H3/t13-,19+,21+,23+,24-/m0/s1 > RXBHGJYIXJBMAJ-JEJXRQIPSA-N > C24H30O8 > 446.496 > 446.194067926 > 7 > 62 > 45.93705871106298 > 1 > 1 > 0 > 1 > (1S,2R,5S,6S,7R)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-yl acetate > 3.40 > 2.760474624333333 > -4.57 > 1 > 3 > 0 > 9.33292576377748 > -3.9978666503728015 > 100.52000000000001 > 117.7881 > 9 > 1 > 1.20e-02 g/l > (1S,2R,5S,6S,7R)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-yl acetate > 0 > NP0168062 > (1s,2r,5s,6s,7r)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-8-oxo-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-yl acetate $$$$