3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.0005 -0.5663 -0.0435 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5591 -1.0022 -0.0730 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -1.0023 -0.0745 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 0.6216 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 0.6220 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 0.2013 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.2010 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 1.8951 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 1.8952 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -0.0921 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 0.0893 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 0.0882 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 -0.0932 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 -0.4985 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 -0.3172 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 -0.3184 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6102 -0.4998 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 -0.6119 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2777 -0.6119 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.7888 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 2.7888 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 -0.0084 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 0.3159 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 0.3138 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 -0.0102 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1293 -0.7269 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1314 -0.4045 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1324 -0.4065 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 -0.7291 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-bis(4-fluorophenyl)thiophene
4.2 InChl
InChI=1S/C16H10F2S/c17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12/h1-10H
4.3 InChlKey
VZSYCGICWFTTQP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC=C(S2)C3=CC=C(C=C3)F)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
