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
4.7467 -2.3459 0.6855 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 -2.7861 0.6793 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 0.3456 -2.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 0.3288 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 -0.4169 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -0.5387 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0905 1.7460 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -1.0775 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -0.2058 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 -0.3483 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 -1.5625 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 2.5601 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 2.2572 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 -1.7414 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0296 -0.9788 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 -1.0123 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 -2.3356 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 3.8854 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 3.5826 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 -1.7089 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -2.0437 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 4.3967 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -1.1009 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 0.5971 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 0.2026 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -1.8226 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8881 2.1831 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6971 1.6741 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 1.2386 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -2.2790 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 -0.7560 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -0.9832 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9800 -3.1679 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 4.5194 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 3.9814 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 5.4286 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 29 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
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 14 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 25 1 0 0 0 0
11 17 2 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 20 2 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(4-fluorophenyl)-phenylmethanol
4.2 InChl
InChI=1S/C19H14F2O/c20-17-10-6-15(7-11-17)19(22,14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,22H
4.3 InChlKey
HRLJEADIACXJQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O
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
