3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
8.1732 -4.4757 -0.3648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3981 2.2840 2.4909 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 -2.8008 0.2923 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.1499 0.0716 1.3697 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 1.8028 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 1.3617 -1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 -0.0234 -0.3348 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 0.0191 -0.9183 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 -0.6528 -0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -0.6579 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 0.2361 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -1.0475 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 0.9661 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 -1.1984 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -0.7108 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 1.1802 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 -1.7112 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 0.3251 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 1.7734 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 -2.4042 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 2.7111 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 1.4604 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 3.0798 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 -3.5970 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3958 -1.8523 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3337 -0.4699 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 3.2813 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 3.9931 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4929 -4.2380 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 -2.4932 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 4.1871 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0701 -1.5665 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8866 0.8096 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 -3.6861 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 4.5382 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3592 -1.3835 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1757 0.9927 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9120 -0.1040 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -1.5824 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 -0.4005 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 0.9533 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -1.9906 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 -0.3217 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5824 1.6689 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 1.5646 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 -2.0143 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 -1.4464 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 -1.2064 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 0.0227 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -1.2315 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -2.4678 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 -1.6071 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 0.7912 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 -4.0353 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 -0.9228 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 3.0181 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 4.2734 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5159 -5.1664 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 -2.0511 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 4.6175 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3548 1.7007 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 5.2436 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9324 -2.2371 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6054 1.9891 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 32 1 0 0 0 0
4 38 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 27 2 0 0 0 0
22 53 1 0 0 0 0
23 28 2 0 0 0 0
24 29 1 0 0 0 0
24 54 1 0 0 0 0
25 30 2 0 0 0 0
25 55 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
28 35 1 0 0 0 0
28 57 1 0 0 0 0
29 34 2 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
31 35 2 0 0 0 0
31 60 1 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
33 61 1 0 0 0 0
35 62 1 0 0 0 0
36 38 2 0 0 0 0
36 63 1 0 0 0 0
37 38 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide
4.2 InChl
InChI=1S/C29H26ClF2N3O2S/c30-20-7-5-19(6-8-20)11-16-35(28(36)24-18-38-27-4-2-1-3-23(24)27)22-12-14-34(15-13-22)29(37)33-26-10-9-21(31)17-25(26)32/h1-10,17-18,22H,11-16H2,(H,33,37)
4.3 InChlKey
UMERSEDFPNHLEN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N(CCC2=CC=C(C=C2)Cl)C(=O)C3=CSC4=CC=CC=C43)C(=O)NC5=C(C=C(C=C5)F)F
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
