3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
7.2695 -1.1518 2.2084 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5127 1.0155 -2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 -2.1862 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 1.0833 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 0.3220 -1.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 2.2228 1.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 2.2550 1.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0650 -0.1626 -0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8910 -1.2800 -0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 0.7358 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3244 -0.5782 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 -0.5366 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8533 -0.4714 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 0.6800 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7481 -0.1076 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 0.3559 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1297 -0.8276 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 1.1189 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 -0.1704 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 0.7876 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2632 -0.8640 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1496 -0.5416 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 -0.5489 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7230 0.1409 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 1.8009 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 -0.8724 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3249 1.4774 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1206 0.5993 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5764 -1.2804 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2367 -0.1106 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6503 0.2440 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 -3.1489 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 1.5862 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1842 -1.4344 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -0.7425 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -1.4481 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 0.3109 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 0.4127 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 -0.5912 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8559 0.0904 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2238 -1.1477 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0207 -0.5697 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 -1.3044 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 2.8493 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0320 2.2942 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0157 1.5400 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9889 -2.0467 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1676 0.3016 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1507 -0.5114 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7562 1.2120 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 -4.1372 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 -3.0778 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 -3.1014 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 7 2 0 0 0 0
7 18 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 29 2 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
4.2 InChl
InChI=1S/C23H21FN6O2/c1-14-11-29(13-25-14)20-8-6-15(10-22(20)32-2)19-12-30(28-27-19)21-9-7-16-17(24)4-3-5-18(16)26-23(21)31/h3-6,8,10-13,21H,7,9H2,1-2H3,(H,26,31)
4.3 InChlKey
WGXDLSKBTBHKET-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)C3=CN(N=N3)C4CCC5=C(C=CC=C5F)NC4=O)OC
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
