3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-1.6207 2.4976 1.6534 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 1.5201 3.0158 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 2.4932 1.2156 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 -3.4496 0.2139 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 -0.2230 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 1.7412 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 0.0059 0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 -0.4023 -0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 -0.2797 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9807 0.7439 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 0.4286 0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1766 -0.5899 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -1.5392 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 0.3889 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -0.4942 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 0.4074 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 1.7474 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3675 0.1368 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 -1.9021 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1021 1.4061 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 2.3284 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7447 -1.1567 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 -2.1839 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 -0.6853 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 -0.1546 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -1.9336 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3221 -0.8816 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 1.0992 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 -2.6551 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -2.1271 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2683 1.5957 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4021 0.8120 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6726 1.3055 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 1.6912 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 0.9902 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -2.1727 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -2.1596 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -1.2652 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 -0.2326 -3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 1.3782 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 0.5286 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 -0.6222 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -1.4911 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -2.7479 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1278 1.3866 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 1.6939 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 -0.3439 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 0.9629 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 2.4504 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 3.3225 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 -1.3737 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 -2.3864 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 1.7241 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2115 -3.6295 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2438 -2.7121 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 2.5645 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5423 1.4700 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4812 0.5794 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9807 2.2443 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 23 1 0 0 0 0
5 11 1 0 0 0 0
5 47 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 27 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 51 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
4.2 InChl
InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1
4.3 InChlKey
VJGFOYBQOIPQFY-XMMPIXPASA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C1)C(=CC=C2)NCC(CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O
4.5 lsomeric SMILES
CC1=NC2=C(C=C1)C(=CC=C2)NC[C@](CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O
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
