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
4.2150 -1.9465 1.7405 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.4156 -0.6936 -1.3830 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -0.5079 -0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 1.0634 0.8881 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 0.8133 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4328 -0.6719 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 1.2756 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 -0.9527 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 0.9314 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -0.8282 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 0.6190 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 -0.4627 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 0.9218 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 0.4863 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9672 -1.3973 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8977 0.8037 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1445 -1.0589 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0750 1.1421 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0379 -0.7900 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2073 1.4037 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6983 0.2108 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2425 -1.1563 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 1.0373 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9294 -0.2426 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2020 1.3942 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 -1.2891 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -1.0037 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 2.3589 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7557 0.8002 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -2.0330 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -0.4607 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 1.5260 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 1.2578 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 2.0587 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 -1.9043 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0595 -0.3285 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 -0.4625 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 1.1054 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 0.4718 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 2.0026 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -2.3882 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 1.5348 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8139 2.4028 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6297 -1.7837 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5083 2.1295 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6153 0.4741 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6477 -2.1542 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9358 1.7593 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-N-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-amine
4.2 InChl
InChI=1S/C20H24Cl2N2/c21-18-7-6-17(20(22)14-18)8-11-23-19-9-12-24(13-10-19)15-16-4-2-1-3-5-16/h1-7,14,19,23H,8-13,15H2
4.3 InChlKey
WMEXQHGRMWPOEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NCCC2=C(C=C(C=C2)Cl)Cl)CC3=CC=CC=C3
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
