3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-1.0044 -5.9651 -1.0126 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1370 3.1108 -3.2518 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 1.1566 -3.9845 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2457 2.6212 -3.4574 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 -1.3836 1.6741 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2417 -0.6967 0.1591 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -2.1538 -0.3547 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 3.1863 2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 -0.8580 1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 1.6463 1.7933 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 1.2738 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8163 1.4107 -0.4979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 0.3991 1.1342 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7555 1.0826 1.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7930 0.5432 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 2.3906 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 2.2152 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8099 -0.8040 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 2.2247 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 -2.0943 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 1.6537 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 0.2714 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 -2.7897 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 -2.5958 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3445 0.6350 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1373 0.6273 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 2.1368 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 -3.9868 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 -3.7928 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9869 0.0840 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 1.5935 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8851 -0.0277 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -4.4883 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 0.5671 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0382 1.6783 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1408 0.3986 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 2.1089 -3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9284 -1.0126 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -1.0877 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2596 2.0241 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6775 -0.2601 -2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 -1.7286 -2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 -1.3140 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 0.2332 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 0.3500 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 1.2560 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -0.3876 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 2.7485 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 3.1679 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 3.1807 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 1.5371 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -0.8486 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 -0.7096 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 2.1636 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 -2.4201 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 -2.0731 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 0.2583 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 2.9362 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -4.5193 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 -4.1724 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6194 0.1433 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 2.2098 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2340 -1.4309 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8479 2.8309 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6447 0.0458 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 -2.5453 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4483 -1.8079 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 37 1 0 0 0 0
5 38 1 0 0 0 0
6 38 1 0 0 0 0
7 38 1 0 0 0 0
8 19 2 0 0 0 0
9 22 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 54 1 0 0 0 0
12 36 1 0 0 0 0
12 40 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 55 1 0 0 0 0
24 29 2 0 0 0 0
24 56 1 0 0 0 0
25 32 1 0 0 0 0
25 35 2 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 1 0 0 0 0
28 33 2 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 34 2 0 0 0 0
30 38 1 0 0 0 0
31 34 1 0 0 0 0
31 37 1 0 0 0 0
32 36 1 0 0 0 0
32 39 2 0 0 0 0
34 61 1 0 0 0 0
35 40 1 0 0 0 0
35 62 1 0 0 0 0
36 41 2 0 0 0 0
39 42 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
41 43 1 0 0 0 0
41 65 1 0 0 0 0
42 43 2 0 0 0 0
42 66 1 0 0 0 0
43 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamide
4.2 InChl
InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
4.3 InChlKey
NXLUTEDAEFXMQR-BJKOFHAPSA-N
4.4 Canonical SMILES
C1CN(C(CC1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
4.5 lsomeric SMILES
C1CN([C@@H](C[C@H]1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
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
