3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-1.3508 0.9461 -2.5613 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -0.1944 -3.9626 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 0.2385 -1.9563 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4885 -3.6093 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 -1.7081 1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 -0.1873 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 -1.1825 -0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 0.1798 0.2675 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5501 2.2989 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -0.8840 3.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 0.9161 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 0.8974 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 2.1908 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 2.3522 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6165 -1.2461 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 2.7445 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 0.5505 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 3.1161 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 3.7097 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 1.4705 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 3.6271 0.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0033 -1.7412 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 -0.7472 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3859 3.8907 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1656 -3.2474 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 2.1722 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 0.7957 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3499 -1.4081 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -1.9034 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 -2.1562 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 -3.1468 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -3.3996 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -3.8949 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1052 -1.3570 -2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4816 -0.0830 -2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3151 0.8759 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 0.4522 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 2.9938 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 2.7523 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 -1.7615 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 -1.5179 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 4.1010 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 4.7305 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 3.5959 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 1.1970 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6809 4.4018 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7732 -1.2285 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 -1.4999 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 2.1500 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 3.9254 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8745 4.8586 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 3.1232 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -3.7893 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 -3.5430 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9390 2.2970 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2556 2.9308 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 0.6555 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7747 0.7077 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 -1.7688 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -0.1138 3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5641 -4.5718 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -1.7872 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1937 -3.5840 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 -3.9837 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 -4.8663 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -2.1775 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9746 -1.5711 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 25 1 0 0 0 0
4 61 1 0 0 0 0
5 23 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 49 1 0 0 0 0
10 23 1 0 0 0 0
10 59 1 0 0 0 0
10 60 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 33 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
4.2 InChl
InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
4.3 InChlKey
PNCPYILNMDWPEY-QGZVFWFLSA-N
4.4 Canonical SMILES
CC(CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
4.5 lsomeric SMILES
C[C@H](CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(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
