3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-1.7178 -2.7110 -0.4150 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 -2.8914 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 1.0257 0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 -0.0526 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0839 0.8877 0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 2.4654 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2840 3.2501 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 3.4969 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 0.0971 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 0.5770 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6011 -1.2686 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 0.4803 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -0.4623 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 1.2967 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 -0.6363 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 1.3662 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -0.4986 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -0.6878 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 -1.7186 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 -2.2118 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 -1.8038 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 2.7019 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 4.0054 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 2.7927 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 3.1802 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 4.4164 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 1.3516 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 1.5076 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1612 1.5757 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 2.0255 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 -0.1203 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 -1.6976 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 2.4037 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 0.7772 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 -1.1445 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4020 -0.8391 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 -0.9814 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -3.2628 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0600 0.9407 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 18 2 0 0 0 0
10 27 1 0 0 0 0
11 19 1 0 0 0 0
11 20 2 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
4.2 InChl
InChI=1S/C16H18FN3O/c17-13-9-12-14(10-15(13)19-7-4-18-5-8-19)20(11-1-2-11)6-3-16(12)21/h3,6,9-11,18H,1-2,4-5,7-8H2
4.3 InChlKey
QDYUSAJJDOBXBM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=CC(=O)C3=CC(=C(C=C32)N4CCNCC4)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
