Mrv1652306192118563D 81 84 0 0 0 0 999 V2000 -1.0069 4.2150 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 3.9697 -1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 4.0843 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 3.6649 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 3.4065 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5264 1.9229 0.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5259 1.0160 -0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3811 -0.4904 0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5323 -1.2761 -0.5048 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5057 -2.7792 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 -3.7347 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -3.4948 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 -5.1924 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -0.6016 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 -1.1320 2.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 0.0645 2.5003 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4664 -0.3354 4.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 0.4355 4.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -1.7021 4.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -2.8553 3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -4.0877 4.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -4.1792 5.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 -3.0407 6.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -1.8094 5.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -0.3931 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -0.2719 2.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.9619 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -0.9629 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -1.3044 -1.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -1.3918 -2.1511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1254 0.0244 -2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -2.2063 -3.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -2.1220 -1.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7037 -2.1597 -1.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -3.2652 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -1.4269 0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5675 1.6426 2.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9125 2.1821 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4472 2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 5.2233 -3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 4.1235 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 3.4911 -3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 3.8456 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 3.3955 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 5.1035 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 3.6018 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 3.6986 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 4.0803 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 1.6708 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 1.1620 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 1.3427 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -1.0090 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -0.9293 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 -3.1048 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -2.4450 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -4.0416 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 -3.8531 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -5.3378 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -5.6943 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 -5.6853 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -2.8462 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -4.9815 3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -5.1394 5.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -3.1080 7.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 -0.9271 6.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 0.5065 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 0.6760 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 0.0088 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -2.2763 -4.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 -3.2225 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -1.7591 -4.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -3.1502 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 -2.7448 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -2.1250 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -0.5748 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 1.6389 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 3.2395 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9603 2.1384 3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 2.3079 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 3.5218 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 2.1583 3.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 27 36 1 0 0 0 0 6 5 1 0 0 0 0 36 33 1 0 0 0 0 5 4 1 0 0 0 0 33 30 1 0 0 0 0 4 2 2 3 0 0 0 30 29 1 0 0 0 0 2 1 1 0 0 0 0 28 27 2 0 0 0 0 2 3 1 0 0 0 0 8 9 1 6 0 0 0 14 15 2 0 0 0 0 16 17 1 1 0 0 0 9 10 1 0 0 0 0 17 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 10 11 2 3 0 0 0 25 26 2 0 0 0 0 16 14 1 0 0 0 0 30 31 1 6 0 0 0 11 12 1 0 0 0 0 30 32 1 0 0 0 0 25 27 1 0 0 0 0 33 34 1 0 0 0 0 11 13 1 0 0 0 0 34 35 1 0 0 0 0 28 8 1 0 0 0 0 19 20 2 0 0 0 0 8 7 1 0 0 0 0 20 21 1 0 0 0 0 8 14 1 0 0 0 0 21 22 2 0 0 0 0 16 37 1 0 0 0 0 22 23 1 0 0 0 0 28 29 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 37 6 1 0 0 0 0 37 38 1 1 0 0 0 6 7 1 0 0 0 0 37 39 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 33 72 1 1 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 6 49 1 6 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 4 46 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 35 73 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > NP0024595 > NP-MRD > [H]OO[C@@]1([H])C([H])([H])C2=C(OC1(C([H])([H])[H])C([H])([H])[H])[C@]1(C(=O)[C@@](C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C2=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(39-37)31(7,8)38-28)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3/t23-,25+,32+,33-/m1/s1 > LCJOSIBQVUSWIH-RXQGCTDFSA-N > C33H42O6 > 534.693 > 534.298139072 > 6 > 81 > 59.03938450124713 > 0 > 1 > 0 > 0 > (1S,5S,9S,11R)-9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]tridec-2(7)-ene-8,13-dione > 5.32 > 7.128036721666668 > -5.80 > 1 > 4 > 0 > 11.717043155453958 > -4.234765323804454 > 89.9 > 154.1322 > 7 > 0 > 8.42e-04 g/l > (1S,5S,9S,11R)-9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]tridec-2(7)-ene-8,13-dione > 0 > NP0024595 > Ochrocarpinone A $$$$