3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-7.4502 3.0551 -1.0966 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 1.7617 -0.9326 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0122 1.2842 1.1359 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 3.9338 0.6302 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 3.2402 1.1643 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 -0.4597 -0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 -1.7092 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2539 -1.3561 0.5858 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -1.0471 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 -0.9029 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 0.2605 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -1.5477 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0953 -0.0506 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0498 -1.8797 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 -2.1928 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3026 1.5523 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.3749 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0375 0.8693 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 2.4829 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5800 2.1444 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 -1.3200 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 -3.5988 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -1.4890 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5992 -3.7679 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -2.7129 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 0.8622 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5043 1.7693 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 3.1933 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 -1.7458 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 -0.0874 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2482 -2.5079 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 -0.8387 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 -2.9001 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -0.8124 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -3.1523 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2312 -1.4987 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1327 -1.8552 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 1.8324 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0855 0.6070 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9022 3.4807 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 -0.3868 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 -4.4279 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -4.7206 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5441 -2.8502 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 0.8904 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 1.2046 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 3.6565 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
4.2 InChl
InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
4.3 InChlKey
YBAWYTYNMZWMMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OCC(C(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)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
