3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-5.4059 -3.3882 -1.7927 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 3.0312 2.0424 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6979 2.8921 0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9003 1.2661 0.8371 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 2.2309 -0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9564 -0.6435 1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 0.6007 0.6899 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 0.3841 -1.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4859 1.3949 -1.8635 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 1.5434 -1.8750 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8486 -0.0052 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0025 -0.3662 -0.4403 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 -0.0479 -0.7820 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8866 -0.5698 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3909 -0.7650 -1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 -1.4145 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.0448 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6898 -0.7176 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 1.5292 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 -2.7109 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2078 -1.3263 1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 -0.1416 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 0.6101 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7971 -3.3084 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9517 2.1818 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7485 -2.6128 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 0.4512 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 -0.0230 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 0.7707 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4914 0.1417 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5594 -0.1779 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 0.6161 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4791 0.1103 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8032 -0.2919 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8074 -0.1167 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9426 -0.1157 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0898 -2.0562 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -0.8755 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 -1.5238 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7048 0.1087 -2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 -1.3474 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9079 0.2009 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8819 1.0683 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 2.3215 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 -0.8615 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 -0.9684 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 -4.3099 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1218 -3.0745 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -0.2678 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3831 1.1426 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 0.8935 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0005 0.3939 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5893 -0.4564 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6336 0.1809 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7146 0.5833 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3866 -1.1141 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 -2.2629 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7411 -2.4737 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 -2.5331 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 17 2 0 0 0 0
6 31 1 0 0 0 0
6 37 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
10 23 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 34 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
18 21 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
21 26 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 51 1 0 0 0 0
33 35 2 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
35 36 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
37 59 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-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
4.2 InChl
InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
4.3 InChlKey
AAHNBILIYONQLX-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)N(C4=O)CC(F)(F)F)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
