3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
-8.9382 3.7031 0.6821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 -2.5487 -0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8800 -0.1845 2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 0.3920 -1.5337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0557 -0.5388 -0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 0.2288 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 0.3006 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -0.3570 -2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3884 1.0259 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 0.3910 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 1.0658 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 0.1791 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 0.6263 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9656 -1.8929 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 0.8359 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6842 1.3051 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -2.6121 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 1.5547 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8035 0.9099 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -3.2696 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 -2.6374 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0393 2.8995 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1319 0.8747 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0493 1.6553 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5918 -0.2032 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 -3.9524 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 -3.3202 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 3.5643 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3581 1.5394 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0835 1.2879 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6260 -0.5707 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 -3.9777 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 2.8841 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8719 0.1749 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6468 -1.3329 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 1.2564 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3902 -0.6933 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 0.8240 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 -0.3010 -3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 -1.4178 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 1.0008 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 2.0814 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -0.1096 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 1.4171 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 2.1576 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 0.7838 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 0.9255 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 -0.5049 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 0.8698 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 -0.4643 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 1.5511 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 0.1067 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5660 2.3963 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 1.0498 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -3.2559 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -2.1380 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1431 3.4392 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 -0.1734 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 2.5230 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4075 -0.7925 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -4.4642 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1255 -3.3413 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3028 4.6121 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2533 0.9965 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2697 1.8719 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1986 -1.4460 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4399 -4.5094 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4041 -1.4726 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1825 -1.1800 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0319 -2.2392 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 14 2 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 16 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 19 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 55 1 0 0 0 0
21 27 2 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 57 1 0 0 0 0
23 29 2 0 0 0 0
23 58 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
25 31 2 0 0 0 0
25 60 1 0 0 0 0
26 32 2 0 0 0 0
26 61 1 0 0 0 0
27 32 1 0 0 0 0
27 62 1 0 0 0 0
28 33 2 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
30 34 2 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-chlorophenyl)ethyl]-N-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]benzamide
4.2 InChl
InChI=1S/C30H35ClN2O2/c1-35-29-15-11-24(12-16-29)6-5-20-32-21-18-28(19-22-32)33(30(34)26-7-3-2-4-8-26)23-17-25-9-13-27(31)14-10-25/h2-4,7-16,28H,5-6,17-23H2,1H3
4.3 InChlKey
FEIPOPDWQMTEKS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCCN2CCC(CC2)N(CCC3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4
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
