3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-7.1640 0.0385 0.6348 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0868 -1.6684 -0.1734 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 -1.1812 1.9331 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6920 2.8272 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 -1.4798 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 -2.2565 -2.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 4.8169 0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1353 -2.1201 1.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 0.5697 -0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 2.7649 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 0.6258 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 2.4598 -0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 0.1852 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 -1.2426 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 0.3136 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 -2.2899 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8870 -0.7859 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7179 -3.1586 2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 1.8776 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 2.1133 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -3.1993 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -2.7314 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 -3.0527 -2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2862 -2.3366 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -2.5113 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 3.3654 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 1.0819 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 -1.8680 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -2.6627 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 3.5863 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 2.5549 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 1.3027 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 -1.7984 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 -2.1927 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 -0.1669 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 1.9088 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 0.2746 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 1.6108 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 -0.6132 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0585 5.0382 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 0.8699 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 -1.4150 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3679 -1.3747 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 1.2950 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4614 0.2497 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6811 -3.2814 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 -2.2396 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 -0.6461 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 -0.6769 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 -0.1375 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2640 -3.0633 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9494 -4.1534 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -3.1144 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 -4.2426 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -2.5773 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -4.0211 -3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -2.3489 -3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6703 4.1761 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 0.1067 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 -2.9645 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 0.4937 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -1.4374 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 -2.1307 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 3.7402 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9757 2.0642 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 4.3335 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 4.9456 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 6.0542 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 28 1 0 0 0 0
5 35 1 0 0 0 0
6 25 2 0 0 0 0
7 30 1 0 0 0 0
7 40 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 50 1 0 0 0 0
10 31 1 0 0 0 0
10 36 1 0 0 0 0
10 64 1 0 0 0 0
11 35 2 0 0 0 0
11 36 1 0 0 0 0
12 36 2 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 32 2 0 0 0 0
27 59 1 0 0 0 0
28 33 2 0 0 0 0
29 34 2 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
4.2 InChl
InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)
4.3 InChlKey
QUSSZSMDFABHLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)CC5)C(F)(F)F)OC
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
