Mrv1652309032216002D 30 32 0 0 1 0 999 V2000 1.0606 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -2.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 2.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -3.8822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0340 -4.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -4.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -2.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -1.5565 0.0000 O 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 6 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 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 17 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 4 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > NP0176359 > NP-MRD > CO[C@H]1C[C@@](CC=C)([C@@H](C)[C@H](OC(C)=O)C2=CC(OC)=C3OCOC3=C2)C(=O)C=C1 > InChI=1S/C23H28O7/c1-6-9-23(12-17(26-4)7-8-20(23)25)14(2)21(30-15(3)24)16-10-18(27-5)22-19(11-16)28-13-29-22/h6-8,10-11,14,17,21H,1,9,12-13H2,2-5H3/t14-,17+,21-,23-/m0/s1 > RUBUGEIVVQMIEX-UTERIFHBSA-N > C23H28O7 > 416.47 > 416.183503242 > 6 > 58 > 43.278717281496085 > 1 > 0 > 0 > 1 > (1S,2R)-2-[(1S,5S)-5-methoxy-2-oxo-1-(prop-2-en-1-yl)cyclohex-3-en-1-yl]-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl acetate > 3.18 > 3.646273789333333 > -4.67 > 1 > 3 > 0 > 19.0573370481373 > -3.995537792468243 > 80.29000000000002 > 110.59469999999999 > 9 > 1 > 8.84e-03 g/l > (1S,2R)-2-[(1S,5S)-5-methoxy-2-oxo-1-(prop-2-en-1-yl)cyclohex-3-en-1-yl]-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl acetate > 0 > NP0176359 > (1s,2r)-2-[(1s,5s)-5-methoxy-2-oxo-1-(prop-2-en-1-yl)cyclohex-3-en-1-yl]-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl acetate $$$$