3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-5.6215 -0.7784 -0.1129 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 -3.3388 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 0.4745 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 -1.8960 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 -1.7306 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 -2.6244 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 -0.7569 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 -0.9977 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 0.0979 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 1.3913 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 1.5358 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 -0.1321 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 -2.3619 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 2.5213 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 -0.3372 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -0.1425 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 3.7949 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 3.9445 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.5558 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 -0.3611 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.5678 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -2.4813 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 -2.2033 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 -0.8221 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 -2.2922 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 -3.6939 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7972 -2.5078 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 2.4499 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 2.9649 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 -0.3305 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 0.0175 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4930 4.6659 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 4.9346 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 -0.7168 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 -0.3704 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 13 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 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 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 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 16 2 0 0 0 0
12 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde
4.2 InChl
InChI=1S/C19H14FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-11,13H,5-6H2
4.3 InChlKey
JAHBIRPTCXOGLB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2C=O)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
