3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
4.4543 -2.9795 0.7271 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 -2.3190 0.8175 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 0.5350 -3.2713 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 0.3833 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -0.5502 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 -0.3676 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 1.7633 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 -1.8683 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 -0.2585 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 -0.0528 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 -1.1360 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 2.7557 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 2.0618 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 0.4413 -2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3684 -2.6890 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 -0.9175 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 -0.8734 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 -1.7952 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 4.0464 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 3.3526 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 -2.1916 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 -1.6857 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 4.3449 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 -2.2790 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 0.3570 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 0.9615 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 -1.2241 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 2.5640 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 1.3242 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 -3.7148 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -0.8264 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 -0.4875 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -2.3896 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 4.8176 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 3.5847 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 5.3492 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 14 3 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 14 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 17 2 0 0 0 0
10 26 1 0 0 0 0
11 18 2 0 0 0 0
11 27 1 0 0 0 0
12 19 1 0 0 0 0
12 28 1 0 0 0 0
13 20 2 0 0 0 0
13 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-bis(4-fluorophenyl)-2-phenylacetonitrile
4.2 InChl
InChI=1S/C20H13F2N/c21-18-10-6-16(7-11-18)20(14-23,15-4-2-1-3-5-15)17-8-12-19(22)13-9-17/h1-13H
4.3 InChlKey
OIIGTIPIURUMQN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C#N)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)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
