3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-2.2705 -4.6348 -0.4062 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -3.8292 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9559 2.4028 0.8599 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 0.6163 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6018 1.6615 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -1.7125 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 -0.6627 -0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 0.5004 -1.5092 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 1.8094 -1.5713 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 4.1948 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 4.7918 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 5.2663 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 2.7650 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 1.6736 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 1.1026 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -0.7059 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4118 -1.6976 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -1.0399 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 -2.3657 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 -3.0233 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8536 -1.3740 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 -3.3574 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 2.0353 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 -2.7106 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 0.4319 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 2.5462 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 3.0642 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -0.7468 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 2.4892 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0051 -1.7513 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 -1.8625 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -2.9143 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 -2.9627 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 4.4773 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 5.4579 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 4.2120 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 4.9964 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 6.2510 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 1.5677 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3221 0.4801 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 -0.2572 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 -3.8085 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3584 -2.1843 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -0.4793 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3761 -1.2427 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 1.1466 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 3.4739 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 1.8052 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 2.7458 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 4.0115 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 3.2758 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 2.6921 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -0.8412 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5653 3.5441 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 -1.8922 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -3.8038 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 -3.8555 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 24 2 0 0 0 0
3 13 1 0 0 0 0
3 15 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
6 53 1 0 0 0 0
7 28 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 25 2 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
25 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide
4.2 InChl
InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
4.3 InChlKey
YIDDLAAKOYYGJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1N2C=C(N=C2)C3CC3)C(=O)NC4=CC=CC(=N4)C5=NN=CN5C(C)C)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
