3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-2.5932 0.1617 -2.6601 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 0.4399 2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 -1.1013 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 0.4419 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 0.9232 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 0.5744 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 -2.9160 0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 -0.9060 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 -1.9362 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 -0.7718 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 0.2659 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -1.7970 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -2.1609 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 -3.1993 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -0.5271 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 -3.3096 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 0.8985 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 1.3237 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 0.7578 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 -0.2787 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9221 2.1247 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0178 2.0232 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 1.8825 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 2.5152 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 3.4156 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 1.1559 3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 -2.2583 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 -4.1252 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1744 -4.2871 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 0.4291 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 1.9183 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 2.3670 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8405 1.5177 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 1.5580 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 2.5688 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 2.2653 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 -2.7860 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 -3.8597 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 3.3909 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0869 3.2169 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1920 4.0456 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5563 3.9829 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 0.6539 4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 1.1103 3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 2.1830 3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 15 2 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
16 29 1 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 23 2 0 0 0 0
21 25 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-8-(2-fluoro-6-methoxyphenyl)-N-propylcinnoline-3-carboxamide
4.2 InChl
InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)
4.3 InChlKey
KYDURMHFWXCKMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)C1=NN=C2C(=C1N)C=CC=C2C3=C(C=CC=C3F)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
