3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101106 0 1 0 0 0 0 0999 V2000
-5.0457 1.0248 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -0.8174 2.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -1.5489 0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0676 2.1292 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6759 1.6495 -1.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -1.2499 -0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5373 1.4781 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5436 -0.5374 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4863 -3.2044 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 1.4403 0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7361 1.3400 -0.9488 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7286 0.7358 -0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3570 1.4789 0.4912 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9345 0.4590 0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9071 1.7424 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 1.7926 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 2.3720 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 -0.1397 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 -0.8094 -0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5988 0.3160 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 0.4705 -2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 1.1620 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 0.0681 0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6479 0.7456 -0.3196 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2021 2.7981 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 0.4162 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 2.6673 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 0.6094 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8639 -0.0837 -1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -2.2941 -0.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4544 -0.7475 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2916 -0.6126 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 -2.9058 -0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2575 3.2388 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 1.6114 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2252 -2.0400 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 1.3509 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 -3.1579 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3143 -4.3378 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8165 -0.0359 0.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2935 0.3380 0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1976 -0.8119 0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2718 -2.3601 0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7758 -2.1302 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8070 -3.6105 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -0.2585 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 0.4712 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 2.3985 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 0.8240 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 3.3842 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 2.4865 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 -0.8703 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 -0.6919 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 0.2748 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 -0.2532 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 1.3753 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 1.3987 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 2.1377 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4794 -0.2297 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 3.4415 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6985 3.3884 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 2.6683 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 -0.4845 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0618 1.0593 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 3.5473 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6754 2.8317 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 2.6925 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 1.5027 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -0.2043 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -0.4945 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4686 -2.3198 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9613 -0.0424 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7789 -0.6256 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6996 -2.9373 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 3.4622 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 3.9693 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 3.4272 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 1.7360 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 0.6177 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 2.3553 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2377 -2.4626 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 -2.0496 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 -2.7612 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 -3.2261 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -4.1729 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8243 -5.0364 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -4.3977 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3432 -4.6917 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 -1.5923 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -0.1465 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2540 2.9654 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5268 0.6309 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2028 -0.8964 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0134 -2.4848 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0524 -2.1069 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4839 1.6898 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -3.7046 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2525 -4.5200 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 -3.5490 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0889 -1.2908 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3816 -3.9888 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 40 1 0 0 0 0
2 31 1 0 0 0 0
2 89 1 0 0 0 0
3 31 2 0 0 0 0
4 37 1 0 0 0 0
4 91 1 0 0 0 0
5 37 2 0 0 0 0
6 40 1 0 0 0 0
6 43 1 0 0 0 0
7 41 1 0 0 0 0
7 96 1 0 0 0 0
8 42 1 0 0 0 0
8100 1 0 0 0 0
9 44 1 0 0 0 0
9101 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
12 21 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 24 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 29 2 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 52 1 0 0 0 0
20 28 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
23 37 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
30 38 1 0 0 0 0
30 71 1 0 0 0 0
32 36 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 36 1 0 0 0 0
33 39 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 90 1 0 0 0 0
41 42 1 0 0 0 0
41 92 1 0 0 0 0
42 44 1 0 0 0 0
42 93 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
4.2 InChl
InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
4.3 InChlKey
PUOQHFWXBKTHST-DLCGLXBKSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
