3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 0 0 0 0 0 0999 V2000
6.1943 1.3541 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 2.1754 1.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 1.4455 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 1.1754 -1.7792 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 -4.6859 2.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 1.7244 2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 1.4790 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6713 2.0141 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 1.7617 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 1.9423 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 2.8433 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 1.2075 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 2.6196 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 3.5148 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 -0.0754 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 2.2826 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 3.2602 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9061 -0.2832 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 -1.2131 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3688 2.0749 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7889 0.7920 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 1.8371 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9145 -1.5687 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 -1.9515 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 -2.6628 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 -3.0456 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 -0.1904 -2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -3.4012 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -1.1712 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 -2.1345 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 -1.1197 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 -3.0463 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 -2.0316 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7253 -2.9948 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 -3.9280 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 0.6491 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 2.2468 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 1.8019 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 0.3954 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 1.5809 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 3.0974 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 2.8196 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 1.1753 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 0.8862 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 2.1999 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 2.6423 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 3.8958 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 1.5649 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 2.8261 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 3.3460 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 4.5679 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7549 3.2908 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7836 3.5266 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 3.9195 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 -1.2762 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0558 2.9122 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8034 0.6304 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 -1.0071 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -1.6868 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 1.6501 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4350 -2.9393 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 -3.6198 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -0.3778 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -0.2955 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3160 -4.2518 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6741 -2.1860 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 -0.3780 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 -3.7911 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 -1.9767 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
4 60 1 0 0 0 0
5 35 3 0 0 0 0
6 8 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 52 1 0 0 0 0
17 22 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
24 59 1 0 0 0 0
25 28 2 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
31 33 2 0 0 0 0
31 67 1 0 0 0 0
32 34 2 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-cyanophenyl)methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
4.2 InChl
InChI=1S/C30H34N4O/c31-23-25-14-16-26(17-15-25)24-32-30(35)13-5-2-8-18-33-19-21-34(22-20-33)29-12-7-6-11-28(29)27-9-3-1-4-10-27/h1,3-4,6-7,9-12,14-17H,2,5,8,13,18-22,24H2,(H,32,35)
4.3 InChlKey
BQEDZLDNNBDKDS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCCC(=O)NCC2=CC=C(C=C2)C#N)C3=CC=CC=C3C4=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
