3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.6276 2.8256 0.0998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -1.5742 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -0.6204 2.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 -2.9070 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 -1.2196 -2.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 0.6469 1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 1.9244 0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -2.2031 -0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5983 -2.0657 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 -0.6351 1.0406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9419 0.7181 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -3.6770 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6398 -0.6526 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 1.7270 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -1.1779 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 -0.1861 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -1.5649 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1448 1.1540 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 1.9592 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 2.2397 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 0.2468 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 -1.1100 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 1.0722 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 2.7960 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 2.2837 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 -1.7197 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 -2.7434 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -2.3942 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 0.0560 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 -4.1693 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -4.2067 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 -3.7865 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 1.3547 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 2.7010 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -0.9727 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3018 2.9831 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 1.3129 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 -1.8132 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1265 1.2268 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -0.8418 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 3.7463 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 2.8544 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 -3.3559 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6610 -0.1264 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 40 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 15 2 0 0 0 0
6 21 1 0 0 0 0
6 44 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 23 2 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,6R,7Z,9Z)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,9,15,17-pentaene-2,12-dione
4.2 InChl
InChI=1S/C18H19ClO6/c1-10-7-11(20)5-3-2-4-6-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h2-5,9-11,20,22-23H,6-8H2,1H3/b4-2-,5-3-/t10-,11+/m1/s1
4.3 InChlKey
AAIKDNQBGRZMEM-JDJYYYQESA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H](/C=C\C=C/CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O
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
