3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-5.7590 -2.0026 -0.6166 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.8555 -1.2061 -0.3321 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8056 -0.5007 -0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 -0.0792 -0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9738 -0.0019 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 0.2721 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5276 1.6842 -0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.2221 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 -0.9294 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 -0.8766 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -1.3461 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 -1.6500 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -1.5857 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 -0.4589 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -0.8360 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9431 -0.3767 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -0.3915 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 0.4524 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 0.4363 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 0.3338 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 0.5676 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -0.3917 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 1.8719 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9236 2.1005 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 2.7552 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 -0.0600 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9799 2.2036 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9591 1.2376 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 -2.2990 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 0.1511 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 -1.2503 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 -1.1814 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 0.2080 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2960 -2.0322 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 -2.7313 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3576 -1.3774 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 -1.2668 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3520 -2.6641 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -0.7184 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3418 0.6232 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 -1.9177 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -0.5782 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 -1.4451 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 -0.1402 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -0.1375 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 -1.4610 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 0.7139 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 0.1425 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 1.5159 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 1.4966 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 0.1077 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 2.6442 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1401 2.6709 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0912 2.7254 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5830 1.2295 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 2.4258 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 3.0727 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8338 3.5977 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2683 3.2143 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0058 1.5143 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)
4.3 InChlKey
KPWSJANDNDDRMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)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
