Mrv1652306242121123D 61 63 0 0 0 0 999 V2000 -6.0368 -1.0445 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -0.7074 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 0.0899 1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 -1.3108 -0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8714 -1.1270 -1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8306 -1.2091 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -1.5007 1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -0.9771 -0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -1.0657 0.6416 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3244 -2.2915 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2578 -2.0478 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2015 -0.9345 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0054 -0.6362 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -1.3862 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 0.3194 -0.1642 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3409 1.4482 0.2194 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5137 2.6695 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 2.6312 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 3.6307 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 4.8709 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 3.0033 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.6704 1.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4195 1.3501 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3219 0.1661 0.8212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8049 0.2178 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 0.0835 -2.0334 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1810 1.3698 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 0.2860 -2.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 -0.4418 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1194 -2.1100 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7037 -0.8609 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 -1.9617 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -2.0248 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -1.3190 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -2.7045 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -3.0704 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -1.8598 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -2.9620 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -1.5529 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -0.0925 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 0.0964 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 -0.6048 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -2.2119 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 -1.8979 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.6290 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 1.5972 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 1.2956 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 3.6152 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 1.8192 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 1.0139 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 1.2779 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 0.0020 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -0.6121 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 1.2096 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -0.0102 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 2.2155 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.5147 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2623 1.4411 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 1.2466 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -0.5716 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 0.3262 -3.8680 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 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 24 25 1 1 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 24 9 1 0 0 0 0 24 15 1 0 0 0 0 23 18 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 4 32 1 0 0 0 0 5 33 1 6 0 0 0 9 34 1 1 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 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 6 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 6 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 6 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > NP0010602 > NP-MRD > [H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C3C(=O)OC([H])([H])[C@]3([H])[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)/t15-,16-,17-,18-,22+/m0/s1 > HZCZALMQVYCUGC-CXJSAQCFSA-N > C22H33NO5 > 391.508 > 391.235873167 > 3 > 61 > 42.32549413999689 > 1 > 1 > 0 > 1 > (5aS,9S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-yl (2S)-2-acetamido-3-methylbutanoate > 3.46 > 3.014496395333334 > -4.46 > 0 > 3 > 0 > 12.610293301238272 > -1.6341765121884992 > 81.7 > 104.58569999999999 > 5 > 1 > 1.37e-02 g/l > (5aS,9S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-1H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-9-yl (2S)-2-acetamido-3-methylbutanoate > 0 > NP0010602 > Berkedrimane A $$$$