3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-1.3675 1.0397 2.0122 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 3.6585 -1.8348 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 1.9731 2.1129 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8179 -2.8648 -0.8148 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8705 -1.0625 -0.2055 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1023 -2.4263 1.2958 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 2.8989 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 -5.5402 0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1067 -4.1351 -1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 0.9497 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 0.7661 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1621 -1.8526 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 -1.3781 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6940 -0.8544 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 0.0497 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 0.5646 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0432 -3.2515 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 2.1222 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0358 -4.3146 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 2.4705 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 2.0330 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 2.3929 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 1.9265 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 3.2675 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 0.2625 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 -0.8036 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0502 3.1903 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 3.6277 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 0.0568 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -0.9214 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 0.6651 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 -1.5038 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 -1.1124 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -0.0442 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7967 -1.8497 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8832 -1.8703 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 -2.0386 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -1.4146 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 -0.8700 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 -1.1475 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 0.0963 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9201 0.3696 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4625 0.6308 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0626 1.2616 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 -3.3432 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9101 -3.4530 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 2.7416 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 1.6011 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 3.6147 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 4.2490 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 0.2614 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8133 -1.6466 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9285 -6.2586 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6154 -2.3350 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1249 0.2378 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 27 1 0 0 0 0
3 31 1 0 0 0 0
4 35 1 0 0 0 0
5 35 1 0 0 0 0
6 35 1 0 0 0 0
7 18 2 0 0 0 0
8 19 1 0 0 0 0
8 53 1 0 0 0 0
9 19 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 31 2 0 0 0 0
26 30 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
4.2 InChl
InChI=1S/C24H20Cl3F3N2O3/c25-18-2-1-16(23(35)31-6-3-13(4-7-31)9-20(33)34)21(27)17(18)12-32-8-5-14-10-15(24(28,29)30)11-19(26)22(14)32/h1-2,5,8,10-11,13H,3-4,6-7,9,12H2,(H,33,34)
4.3 InChlKey
MNEOHCYSHVKLIC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CC(=O)O)C(=O)C2=C(C(=C(C=C2)Cl)CN3C=CC4=CC(=CC(=C43)Cl)C(F)(F)F)Cl
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
