3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-6.2097 -2.7707 0.1569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.8904 -0.0202 -0.1328 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 2.3903 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6075 -0.2530 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 -1.4656 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 0.0630 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -1.0617 0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 0.7288 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 1.2288 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 0.0276 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -0.7382 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 1.5054 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 1.0495 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 -1.1931 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 1.2126 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 0.9609 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 0.7004 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 0.1741 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 0.5234 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6762 0.2627 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -1.2280 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 1.1776 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -0.0426 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -1.1749 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1254 -2.0571 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -1.9963 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 2.5828 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 -2.1330 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6697 2.2004 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 1.2292 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 0.7699 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1299 0.4560 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 0.0271 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0433 2.1102 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2256 -1.8308 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4347 -0.6178 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4893 -2.7712 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9683 -1.4520 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -2.6107 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 9 2 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
15 22 2 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
24 25 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
4.2 InChl
InChI=1S/C18H14Cl2N2O3/c1-2-25-13-6-3-11(4-7-13)9-14-17(23)21-22(18(14)24)12-5-8-15(19)16(20)10-12/h3-10H,2H2,1H3,(H,21,23)/b14-9+
4.3 InChlKey
XFGORAOOZWWQKK-NTEUORMPSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C=C2C(=O)NN(C2=O)C3=CC(=C(C=C3)Cl)Cl
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)/C=C/2\C(=O)NN(C2=O)C3=CC(=C(C=C3)Cl)Cl
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
