3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
4.2467 3.0339 -0.6665 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8828 3.1292 0.4194 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 -1.8318 -0.6919 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 0.3319 0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 -2.2402 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -0.2051 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -0.6330 0.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8253 -1.8263 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 -1.0575 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 0.5182 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 -1.5164 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 -1.0653 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 1.8583 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -0.4892 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -1.3206 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 0.8776 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 0.5990 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 1.4248 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 -0.7737 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 1.1862 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 -2.1454 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -2.7063 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 -1.9487 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8446 -1.2849 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 -0.2514 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 0.7037 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 -2.4031 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 -0.7102 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 -1.2304 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 2.2614 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 1.7551 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -2.3902 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 1.5391 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 1.1852 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0819 2.2100 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 0.6430 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
4 10 2 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 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 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide
4.2 InChl
InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)
4.3 InChlKey
SOUGWDPPRBKJEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)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
