3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-5.4489 -1.0722 0.0432 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 4.7128 -0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -0.1781 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 2.1863 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 2.4154 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 3.1061 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 0.8611 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 0.7529 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0971 -0.5042 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 -1.6080 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 -1.3968 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2005 1.9301 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 -0.6517 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -2.8938 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1665 -2.4937 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0378 -0.9352 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 -0.5085 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 -3.9729 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -3.7722 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 2.7633 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 -1.0779 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 -0.6511 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 -0.9358 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 3.9239 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 2.6552 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 3.0179 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 1.6598 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 2.7838 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 4.1697 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 2.1112 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 -3.0965 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 -2.3627 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -1.0490 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5051 -0.2875 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 -4.9652 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 -4.6085 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 2.6191 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9671 -1.2995 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 -0.5405 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 4.0404 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 2 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 25 1 0 0 0 0
5 6 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 28 1 0 0 0 0
6 29 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 20 2 0 0 0 0
12 30 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 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enal
4.2 InChl
InChI=1S/C21H16FNO/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)23-21(15-7-8-15)18(20)5-3-13-24/h1-6,9-13,15H,7-8H2/b5-3+
4.3 InChlKey
WULPWIFGZFQFEQ-HWKANZROSA-N
4.4 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2C=CC=O)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/C=O)C4=CC=C(C=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
