3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
-4.8106 -2.1080 -1.1786 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 1.4516 1.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9568 -2.2763 0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 -1.9199 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -3.6148 -0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 1.0666 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6921 2.2973 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.0338 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 0.3186 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -1.2203 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 1.9234 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 2.4621 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 -0.9471 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 2.8862 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 3.1505 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 2.1857 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 0.1329 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 2.7531 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 -0.9595 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -1.9828 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 -0.8552 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 -1.6382 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 3.4606 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 -1.2826 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 -2.4284 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -2.8890 -2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 2.9429 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 2.9201 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1688 0.7699 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 1.4482 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 1.3753 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 2.7135 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 2.6891 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 3.9672 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 2.8828 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 4.2386 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 1.9150 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 1.0740 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 2.1010 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 1.6700 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 3.0022 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 -1.9271 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -2.9156 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 -2.1653 3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 0.0848 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -2.4902 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -0.7905 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0375 3.1613 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 4.5473 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 3.2080 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 -1.0082 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -0.4149 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 -3.5339 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 -3.4819 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -2.3548 -3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 39 1 0 0 0 0
3 10 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 17 2 0 0 0 0
9 13 2 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E,7Z)-7-[(2R)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
4.2 InChl
InChI=1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13+/t21-/m1/s1
4.3 InChlKey
CTIZPKYMYVPNGA-MNSXJSHLSA-N
4.4 Canonical SMILES
CCCCC/C=C\C[C@]\1(C=C(C(=O)/C1=C\C=C\CCCC(=O)OC)Cl)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
