3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
5.2325 -2.2465 -0.6792 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 2.4572 -0.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 3.1871 0.8208 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8268 -1.7857 -1.0993 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -1.5425 1.0654 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 -1.6558 0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 -1.6681 1.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -3.2208 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 0.6761 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 -0.5877 -0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 1.5082 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 1.0865 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 0.6467 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -0.2992 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9896 0.2352 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -0.6616 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4553 0.7170 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 2.3569 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 1.9133 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -1.2171 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6587 2.7685 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 -1.7114 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8651 1.1897 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 -2.1459 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -0.9149 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 0.2443 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 -0.7373 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 -0.6490 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 3.7585 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -2.6511 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 2.2763 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 0.9121 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3397 0.7239 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 -2.2771 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 16 2 0 0 0 0
7 24 1 0 0 0 0
7 34 1 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
4.2 InChl
InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)
4.3 InChlKey
YHKBGVDUSSWOAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F
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
