Mrv1652306202101293D 59 62 0 0 0 0 999 V2000 2.4215 3.6206 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 3.3109 0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 2.4273 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 2.0385 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 1.1115 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 0.7850 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 0.0158 -1.9149 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5441 0.8988 -2.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 0.1967 -3.9793 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7101 1.2470 -4.9462 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4954 2.1941 -4.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -0.7758 -4.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0994 -1.5217 -5.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -1.7412 -3.6730 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3589 -2.5746 -4.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -0.9903 -2.5115 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4706 -1.9747 -1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 0.5925 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 0.9743 2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 1.9073 2.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 2.2370 3.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 3.4347 4.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.4881 3.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -0.8028 3.8311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2769 -1.9187 3.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -1.8519 3.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -2.8517 3.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -3.9443 2.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -4.0379 2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -3.0374 2.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 -0.7207 3.1066 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3300 -0.3531 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -0.7975 0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 4.2324 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 4.2099 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 2.7136 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 2.4597 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -0.5316 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -0.3328 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 1.8045 -5.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 0.7948 -5.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 2.4975 -3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -0.2284 -5.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 -2.2322 -5.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -2.4276 -3.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -3.0366 -3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 -0.4730 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8181 -1.4815 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 3.3168 4.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 4.2889 3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 3.6425 4.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -0.9742 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -1.0045 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -2.7739 3.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -4.7235 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -4.8942 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -3.1612 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 0.0659 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -1.6657 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 20 3 2 0 0 0 0 19 18 2 0 0 0 0 8 7 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 19 23 1 0 0 0 0 18 32 1 0 0 0 0 32 31 1 0 0 0 0 31 24 1 0 0 0 0 24 23 1 0 0 0 0 9 8 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 32 33 2 0 0 0 0 7 16 1 0 0 0 0 24 25 1 0 0 0 0 16 14 1 0 0 0 0 25 26 2 0 0 0 0 3 4 1 0 0 0 0 26 27 1 0 0 0 0 14 12 1 0 0 0 0 27 28 2 0 0 0 0 4 5 2 0 0 0 0 28 29 1 0 0 0 0 5 18 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 12 9 1 0 0 0 0 3 2 1 0 0 0 0 19 20 1 0 0 0 0 2 1 1 0 0 0 0 9 10 1 0 0 0 0 7 6 1 0 0 0 0 7 38 1 1 0 0 0 12 43 1 6 0 0 0 13 44 1 0 0 0 0 14 45 1 1 0 0 0 15 46 1 0 0 0 0 16 47 1 6 0 0 0 17 48 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 9 39 1 1 0 0 0 11 42 1 0 0 0 0 4 37 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 24 52 1 1 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 M END > NP0032789 > NP-MRD > [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3=C2C(=O)C([H])([H])[C@]([H])(O3)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1 > HTJQSWAVTHDBPX-PHKHNSMASA-N > C23H26O10 > 462.451 > 462.152597037 > 10 > 59 > 45.87246554338671 > 1 > 4 > 0 > 1 > (2S)-7,8-dimethoxy-2-phenyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one > 0.59 > 0.20882806900000087 > -2.71 > 1 > 4 > 0 > 13.131978227175587 > 12.19221767849804 > -2.9810923463049432 > 144.14000000000001 > 112.3988 > 6 > 1 > 9.03e-01 g/l > (2S)-7,8-dimethoxy-2-phenyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one > 0 > NP0032789 > andrographidin A $$$$