3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-0.8842 -4.3369 0.2844 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0995 -3.2347 -1.3494 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 4.6270 -0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0061 1.4195 1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -4.4832 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 -5.2674 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 2.2146 -0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 0.0440 -0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 -2.2373 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 1.9733 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 3.6150 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 2.3132 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 4.3846 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 3.6023 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0950 1.2371 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -0.1304 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 1.3379 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 1.6436 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 -1.0535 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 3.9161 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 -2.7180 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 2.9324 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 -0.5013 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 -2.3473 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.7950 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2274 0.6224 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -0.6788 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 -4.4051 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 -0.7172 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 0.9480 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 -1.6766 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 -1.2482 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 2.5822 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 0.9334 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8277 3.6683 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 4.0443 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 3.8887 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 5.3706 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 0.3507 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 4.9205 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4615 3.2087 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 0.2095 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 -2.0551 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 0.0934 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5876 -1.5301 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0831 -0.3089 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 -5.3938 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -4.2493 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -3.6371 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -1.0539 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 1.9627 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 -2.7234 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0577 -3.0830 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 -1.9192 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 21 1 0 0 0 0
1 28 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 15 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 30 1 0 0 0 0
8 32 2 0 0 0 0
9 32 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[7-(6-aminopyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
4.2 InChl
InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)
4.3 InChlKey
LNFBAYSBVQBKFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1F)S(=O)(=O)C)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CN=C(C=C4)N
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
