3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-0.1725 1.1377 -2.3956 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 4.8027 1.6175 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 -1.0395 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 0.5399 -2.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 0.5474 1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 -2.5270 0.9801 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -2.7476 0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 -0.8556 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 -1.4128 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -1.7235 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 0.3396 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7345 1.4534 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -1.6129 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -1.5213 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -3.4506 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 1.8753 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 2.9174 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 2.0167 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -0.5146 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 -0.8074 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4240 3.5091 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 3.0587 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 3.4048 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -2.0024 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 0.1070 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 -1.3689 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 -2.2832 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0607 -0.1736 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 -1.6689 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8169 -2.3397 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 -1.7895 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 -0.6147 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 -1.6938 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5132 -2.4559 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 -2.9194 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -4.2390 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -3.8737 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 1.6804 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 3.5101 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 3.4504 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 2.7403 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 4.4225 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 -2.7439 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 1.0445 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4649 -3.2185 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8573 0.5459 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2220 -0.7495 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6522 -2.2856 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2559 -2.2024 -0.2488 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 9 1 0 0 0 0
3 14 1 0 0 0 0
4 11 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2,4-dichloro-3-methylbenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-(4-methylphenyl)ethanone
4.2 InChl
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
4.3 InChlKey
JDWQITFHZOBBFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)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
