3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-3.9084 2.6131 -0.2199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 -2.3428 0.6443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 1.1751 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 0.4027 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 0.5720 0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 0.1359 2.0204 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 0.1195 -0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3392 -1.3219 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 1.1296 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 -2.3623 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 -1.8292 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 0.6736 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 1.1467 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3669 0.1278 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 2.5477 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 0.3717 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 0.9137 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 -1.0004 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.0729 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 -1.8411 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5107 -1.3044 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -1.3185 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 0.7784 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8717 2.1586 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 0.9695 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 1.0791 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -3.3363 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4645 -2.4996 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8093 -2.0779 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 -2.8364 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 -1.1930 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 -1.8820 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 0.4622 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 2.9053 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 3.2552 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 2.5941 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 -1.4350 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7022 0.4902 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 -2.9126 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 14 3 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 10 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
4.2 InChl
InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)
4.3 InChlKey
IUOKJNROJISWRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(C)(C#N)NC(=O)C(C)OC1=C(C=C(C=C1)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
