3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-6.1818 -0.6492 -0.0603 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7348 1.5383 -2.5388 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9441 -2.8496 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4535 2.6740 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -3.9140 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -0.8354 0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 0.6346 -0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -1.8757 0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 0.6224 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 -1.4659 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0171 1.2584 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 -0.8317 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 -1.6191 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -0.8868 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4753 1.4468 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -1.5836 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7957 0.7934 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -0.2529 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 -2.6077 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 0.0536 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 -2.3013 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 -0.9707 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 1.4505 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8413 1.3580 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 2.2083 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2009 2.0327 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 3.5486 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 3.3732 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 4.1311 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0468 -4.4803 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 0.8224 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1124 1.0633 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3263 -2.5429 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 -1.3266 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 2.3360 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 1.1172 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 -1.2638 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 -1.0558 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -0.2106 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 -0.3293 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 -2.8580 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9259 -0.1039 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 0.5623 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 -3.1069 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8236 0.9038 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7607 2.2635 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 1.4584 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5236 4.1536 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 3.8267 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9899 5.1746 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -5.5121 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -3.9271 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9514 -4.4873 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 24 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[2-[4-chloro-5-(2-chlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C22H23Cl2N3O3/c1-3-21(28)26-8-10-27(11-9-26)22(29)14-25-19-12-16(18(24)13-20(19)30-2)15-6-4-5-7-17(15)23/h3-7,12-13,25H,1,8-11,14H2,2H3
4.3 InChlKey
ZJWLFLPGQCYBSE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)Cl)C2=CC=CC=C2Cl)NCC(=O)N3CCN(CC3)C(=O)C=C
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
