3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-3.4414 -1.5990 0.9192 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 -3.8112 -0.5589 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 -2.3537 1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -1.4987 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 0.8535 -0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 3.9002 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 1.4889 0.5695 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 1.9619 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 -2.3134 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 0.0201 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 -3.7504 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 -2.3064 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 -1.4799 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 0.2746 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 1.5768 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 1.0635 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 2.6410 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 1.8609 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 2.3582 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 3.1575 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 0.8792 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -0.2860 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 4.1323 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 0.1464 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -1.6410 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 -0.7075 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2559 -2.5143 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 -2.0536 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 -4.2266 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 -4.3660 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 -3.7832 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 -2.8479 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 -2.7947 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 -1.2975 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -1.9664 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 -0.4831 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -1.3631 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -0.5535 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 0.8989 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 3.1582 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 -0.0572 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 3.4320 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 5.1625 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2300 2.1391 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -2.0161 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7225 -0.3478 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3525 -2.7530 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 27 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
5 41 1 0 0 0 0
6 17 2 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 44 1 0 0 0 0
8 21 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine
4.2 InChl
InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
4.3 InChlKey
XLOGLWKOHPIJLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1)NC3=NNC4=C3C=C(C=C4)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
