3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-6.6252 -2.6412 -1.4828 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 3.3619 2.0620 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 3.0120 -0.8619 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 -0.8378 -0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9086 -2.0005 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -3.0944 -0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -3.6105 -0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -3.4898 0.9692 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 1.6215 0.9699 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9144 0.2033 -1.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 4.6013 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7380 -1.3879 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2459 0.5657 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8499 -1.2047 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4337 1.5254 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3854 0.2149 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3289 1.2827 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 -1.6525 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -1.1957 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 -1.7681 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 -2.8099 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 -3.1128 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 -2.5712 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 -0.2455 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 -1.1867 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -0.6718 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 1.1321 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3011 -2.9765 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2159 -2.0405 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 2.0363 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6786 1.5244 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 1.9748 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 2.4400 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 1.8645 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4118 3.4514 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 2.7911 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 2.2158 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 2.6790 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 -2.4718 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0189 -0.9746 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 0.6534 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 0.9755 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6912 -1.8524 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5024 -1.5698 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0319 1.4926 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 2.5454 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1054 0.2175 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9548 0.4865 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8556 2.2181 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 1.0324 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5089 -2.7042 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 -1.6193 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 -0.1688 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -1.2635 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 -0.9296 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 -2.3267 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -3.9832 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 -4.4749 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -0.8313 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 -4.0407 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 1.7237 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 2.1714 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 2.5270 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 1.5055 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 2.1275 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 36 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 58 1 0 0 0 0
9 27 1 0 0 0 0
9 32 1 0 0 0 0
9 61 1 0 0 0 0
10 26 2 0 0 0 0
10 31 1 0 0 0 0
11 35 3 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 2 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 60 1 0 0 0 0
30 31 2 0 0 0 0
30 35 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 63 1 0 0 0 0
34 37 2 0 0 0 0
34 64 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
4.2 InChl
InChI=1S/C27H27Cl2FN8/c28-23-12-19(5-6-25(23)30)34-26-18(14-31)15-33-27-22(26)11-20(13-24(27)29)32-16-21-17-38(36-35-21)10-9-37-7-3-1-2-4-8-37/h5-6,11-13,15,17,32H,1-4,7-10,16H2,(H,33,34)
4.3 InChlKey
ZWFKJFUFYPOTKL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCN(CC1)CCN2C=C(N=N2)CNC3=CC4=C(C(=CN=C4C(=C3)Cl)C#N)NC5=CC(=C(C=C5)F)Cl
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
