3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.0086 0.3911 1.4896 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -1.9613 2.2697 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -1.9861 2.2494 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 1.2860 -1.1672 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 1.2757 -1.1760 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 0.2200 -2.5162 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 0.1849 -2.5456 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -3.0068 0.8993 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -3.0567 0.8580 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 -1.9253 -1.4935 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 -1.9805 -1.5394 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 -0.3183 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 -0.3370 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 2.1620 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -1.4129 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 -1.4401 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 0.2334 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 0.2136 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 2.8069 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 2.8624 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 -0.3095 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 -0.3422 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 -1.9557 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -1.9959 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -1.4039 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 -1.4468 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 4.1609 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 4.2164 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 4.8656 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 2.3275 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 2.3918 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 4.6714 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 4.7670 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 5.9211 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 27 1 0 0 0 0
19 30 1 0 0 0 0
20 28 2 0 0 0 0
20 31 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
27 29 2 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(2,3,4,5,6-pentafluorophenyl)-phenylphosphane
4.2 InChl
InChI=1S/C18H5F10P/c19-7-9(21)13(25)17(14(26)10(7)22)29(6-4-2-1-3-5-6)18-15(27)11(23)8(20)12(24)16(18)28/h1-5H
4.3 InChlKey
OYNXPGGNQMSMTR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)P(C2=C(C(=C(C(=C2F)F)F)F)F)C3=C(C(=C(C(=C3F)F)F)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
