3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
0.3052 -3.2359 1.7257 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.6235 -0.6377 -0.2491 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 0.3872 0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -2.0042 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -1.8418 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 -2.6342 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -0.8307 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -1.0306 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0918 0.0936 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 1.3742 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 1.4764 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 -2.4129 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -0.0970 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 2.5323 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 2.7489 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -0.1688 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 -0.2079 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 3.7925 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 3.9005 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 -0.3513 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -0.3905 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 -0.4621 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 -2.6511 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 -2.3897 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -0.8993 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0888 -2.2040 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -3.7114 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -3.0528 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -2.4857 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 2.4931 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 2.8604 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 -0.0845 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -0.1534 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 4.6854 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 4.8797 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -0.4074 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 -0.4769 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 22 1 0 0 0 0
3 7 2 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline
4.2 InChl
InChI=1S/C19H15BrFN/c20-11-16-18(12-7-9-14(21)10-8-12)15-3-1-2-4-17(15)22-19(16)13-5-6-13/h1-4,7-10,13H,5-6,11H2
4.3 InChlKey
QCNHMJKMLPPGMF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2CBr)C4=CC=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
