3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
5.5178 -1.2502 -0.7299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 2.9251 -0.0638 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 3.3367 0.9837 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 -1.1287 -1.5643 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 -2.0352 0.3889 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2187 -1.8546 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1721 -1.2656 -1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1682 -3.0307 -0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 0.8395 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 -0.4610 -0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 1.5098 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 1.0352 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 0.1747 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 1.3215 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 0.5516 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -0.7603 -0.1680 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8839 -0.4159 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 2.2934 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 0.7037 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 2.5839 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 3.0677 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 -1.5594 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 1.0201 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -2.0272 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 -2.9615 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 -2.6128 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9863 0.8035 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 -0.4178 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 -0.4266 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -0.2714 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 4.0500 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 -2.3710 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0289 2.0049 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3461 0.2673 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6184 1.0148 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -3.1707 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 -3.8443 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 -3.4392 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -2.3808 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -1.7212 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 17 2 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 29 1 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
18 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
25 26 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
4.2 InChl
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
4.3 InChlKey
MLKCGVHIFJBRCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
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
