3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.7208 -2.7360 -1.3070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 -0.7312 1.0728 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 2.2839 0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 2.5521 -1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0036 -0.6469 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 -2.5753 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 -0.3069 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -1.0514 0.5784 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2807 0.3916 -1.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7830 0.0980 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -0.1338 -2.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -0.8347 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 1.8621 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -0.4260 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -1.4757 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 -1.5024 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 0.5495 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 3.6744 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 -1.5959 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 0.4559 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -0.6167 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 3.9820 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2826 -1.1265 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -0.0903 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 -0.4076 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3846 0.9800 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -0.0186 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 -1.1835 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 0.4220 -3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 1.3892 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 3.9088 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 4.2732 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 -2.4318 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 1.2247 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 5.0395 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 3.3766 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 3.7347 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 -2.0660 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 -1.3019 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 0.8602 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3498 0.1086 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3271 -0.4255 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 13 2 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
4.2 InChl
InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
4.3 InChlKey
OPGCOAPTHCZZIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)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
