3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-3.2683 2.3414 -0.1981 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4257 -0.5680 -1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 -0.3394 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 -3.2048 -1.1539 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 -0.0096 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 0.1066 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2679 -0.2503 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 1.2952 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 -0.9766 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 0.3175 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 1.4007 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 -0.8712 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 -0.4456 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 0.6242 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7583 -0.3959 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 -0.3160 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 -1.7456 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.8233 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 0.4256 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5038 0.8832 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 1.9528 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 0.5163 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -2.5638 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.8182 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 0.9015 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8930 -1.1674 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 0.5892 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 -1.9097 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 2.3339 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 -1.7245 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6205 -1.1397 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2642 -1.5688 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -2.3224 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 2.6670 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5804 0.9841 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 2.8863 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3934 -0.6480 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 37 1 0 0 0 0
3 15 2 0 0 0 0
4 23 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 3 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[2-[2-(cyanomethyl)phenyl]ethynyl]-2-fluorophenyl]propanoic acid
4.2 InChl
InChI=1S/C19H14FNO2/c20-18-13-14(6-8-17(18)9-10-19(22)23)5-7-15-3-1-2-4-16(15)11-12-21/h1-4,6,8,13H,9-11H2,(H,22,23)
4.3 InChlKey
KIZUBVPJNPVIIN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC#N)C#CC2=CC(=C(C=C2)CCC(=O)O)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
