3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-2.0479 2.5735 2.2190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 1.8807 -1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 1.2919 1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 2.3140 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 -2.1049 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0467 -2.2542 -1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 0.9615 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 1.1638 -0.8067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2753 -0.2375 -0.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0621 1.9329 0.4634 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7634 -0.1986 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 1.0591 -1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3772 0.8175 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 2.0484 0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8830 0.8586 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 -1.2198 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 -0.5132 0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5821 -0.0418 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -1.3213 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0914 -1.2580 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 -1.1272 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -1.3303 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 -0.0236 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 -2.1425 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 -1.0361 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -2.0929 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -0.6473 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 2.9566 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 0.8666 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 2.8674 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 1.3167 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 1.5070 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -0.3570 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4579 -0.7609 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4855 -2.2808 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 1.3727 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 1.4996 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -1.5374 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 -2.2907 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 -0.7951 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 2.9836 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -2.9859 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 -1.0184 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 -2.8832 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6851 0.7971 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 16 2 0 0 0 0
6 19 2 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 24 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6S,6aS,7S,12aS)-5-chloro-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione
4.2 InChl
InChI=1S/C19H19ClO6/c1-7-5-9-12(11(22)6-7)14-16(23)8-3-2-4-10(21)13(8)17(24)19(14,26)18(25)15(9)20/h2-4,7,14-15,17-18,21,24-26H,5-6H2,1H3/t7-,14+,15+,17-,18+,19-/m0/s1
4.3 InChlKey
LYWPTXLFCTXKBJ-YYKIAPKJSA-N
4.4 Canonical SMILES
C[C@H]1CC2=C([C@@H]3C(=O)C4=C([C@@H]([C@@]3([C@@H]([C@@H]2Cl)O)O)O)C(=CC=C4)O)C(=O)C1
4.5 lsomeric SMILES
-
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
