3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 47 0 0 0 0 0 0 0999 V2000
-4.8124 3.0985 -1.1152 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 0.6150 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 -2.0417 0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 -1.5196 -0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 1.8979 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9599 -0.7392 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 -0.9315 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 0.5237 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 -0.6301 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -0.8176 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 -0.0637 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -2.1393 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 1.4608 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 -1.2451 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -0.7850 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 1.0181 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -0.3216 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4463 1.2698 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 -3.3941 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8592 2.8134 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 -0.2372 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 -2.5948 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7120 1.8309 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8676 1.0872 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 3.7002 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -3.0050 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 3.1968 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 -2.0471 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8069 1.4552 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8012 -2.7819 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 1.8711 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -3.8718 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 -3.1998 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -4.1096 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 3.1789 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6966 -0.8153 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 -3.3255 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8403 1.5432 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 4.7498 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -4.0388 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 3.8459 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -2.3108 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 16 1 0 0 0 0
5 27 2 0 0 0 0
6 17 1 0 0 0 0
6 28 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
18 23 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 25 2 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 26 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
4.2 InChl
InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)
4.3 InChlKey
NIRXBXIPHUTNNI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1)C=CC(=C2)F)C3=NC4=C5C=CC=NC5=C6C(=C4N3)C=CC=N6
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
