3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
6.2450 1.3777 1.7959 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6171 -0.4007 -0.0259 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 -3.3039 -1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 -0.4253 -2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5139 -2.7018 -0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 -0.0506 2.3222 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 0.0032 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 -0.3779 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.7230 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -0.9773 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 1.3983 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 -2.4223 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 0.5751 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -2.1165 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 -0.6513 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 0.1878 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 2.1659 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5257 1.9566 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 -1.1572 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 3.4922 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 3.2828 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5670 -0.6305 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 4.0505 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8119 -0.3350 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -0.2729 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2763 -0.3707 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -0.1152 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 -0.3087 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1129 -0.1492 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 -3.6721 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6658 1.6338 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 -3.1654 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 1.7453 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 1.3727 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4702 -1.4721 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 4.0899 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 3.7176 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 -0.8700 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 5.0831 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -0.1250 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 -0.4965 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 -0.0124 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9280 -0.0951 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 28 1 0 0 0 0
3 12 2 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 27 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 32 1 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 29 2 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-3-[(E)-3-(5-fluoropyridin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
4.2 InChl
InChI=1S/C23H14ClFN2O2/c24-16-7-8-19-18(11-16)21(15-4-2-1-3-5-15)22(23(29)27-19)20(28)9-6-14-10-17(25)13-26-12-14/h1-13H,(H,27,29)/b9-6+
4.3 InChlKey
VVWGPQZBDQVQRC-RMKNXTFCSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)C=CC4=CC(=CN=C4)F
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)/C=C/C4=CC(=CN=C4)F
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
