3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.7058 1.8092 -1.7404 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 -0.1025 1.5484 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 0.0261 1.2541 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 1.5025 2.5215 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -2.1558 2.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 1.8816 0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0527 1.5770 0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 -0.9617 0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 1.6678 -1.3472 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 -1.9148 -1.3258 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 0.0491 -0.4688 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0423 0.2152 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 -0.5992 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -1.5234 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -1.3512 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 1.2964 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -2.1812 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 1.0231 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6454 -0.6417 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 0.9995 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6148 0.1748 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -2.7450 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 2.8264 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 2.4947 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -4.0551 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 1.8130 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 2.8680 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 -4.5449 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 -2.4258 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -3.7211 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 1.5049 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 2.5600 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 1.8785 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2251 0.7553 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 -0.3523 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 -0.7157 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 -2.2540 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -1.4536 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 -2.9698 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 -1.2806 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1165 1.0983 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0680 1.6260 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6283 0.1740 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 3.6088 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 3.2135 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 -4.6891 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 1.5158 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 3.3988 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6343 -5.5663 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 -1.7442 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 0.9741 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 2.8622 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4778 -4.0813 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 22 1 0 0 0 0
10 29 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 31 1 0 0 0 0
26 47 1 0 0 0 0
27 32 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
4.2 InChl
InChI=1S/C24H19F4N3O3/c25-19-6-3-5-18-20(19)21(31(23(18)33)13-11-16-4-1-2-12-29-16)22(32)30-14-15-7-9-17(10-8-15)34-24(26,27)28/h1-10,12,21H,11,13-14H2,(H,30,32)
4.3 InChlKey
GRXUKFHZQDPFAI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)CCN2C(C3=C(C2=O)C=CC=C3F)C(=O)NCC4=CC=C(C=C4)OC(F)(F)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
