3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-4.4709 -1.1763 -1.4843 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 1.6593 -2.3983 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2935 2.9823 2.4774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 -2.7483 2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 2.0175 -1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -4.0436 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -1.1562 0.6250 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1777 0.5546 -0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -1.3194 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 -0.2340 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0754 -0.0247 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 0.0458 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -1.9237 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 -1.7421 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1002 1.5298 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -0.4845 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -2.8074 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 -0.2920 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0302 2.0140 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -2.6150 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9254 -1.3573 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 1.0317 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6395 1.9855 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 1.3396 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2436 2.4334 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 2.6012 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 3.2472 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 -5.0723 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 3.5549 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -2.1025 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1643 -1.6790 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 -0.6430 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 0.7041 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 0.7311 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0797 -0.2082 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -0.8743 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 0.7567 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 0.3406 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 2.0274 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -3.4061 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 0.5987 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9394 2.7929 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5837 2.4285 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 4.0021 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -5.9848 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -4.8522 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 -5.2857 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 4.5420 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 26 1 0 0 0 0
4 13 2 0 0 0 0
5 15 2 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 25 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C21H19Cl3N2O3/c1-3-20(27)25-6-8-26(9-7-25)21(28)16-11-15(18(24)12-19(16)29-2)14-10-13(22)4-5-17(14)23/h3-5,10-12H,1,6-9H2,2H3
4.3 InChlKey
RPBHAPLCWWQJAK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)C(=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
