3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.2645 2.2340 -1.0160 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4761 -0.8243 2.2043 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3796 -1.1735 -0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 0.6585 0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 0.2613 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 1.3960 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -0.9746 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 1.8150 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 0.4472 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -2.0246 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 -0.6026 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -2.1197 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -1.8385 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 1.8317 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 2.1845 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 -1.7324 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 2.2181 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 2.5708 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -1.4526 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 -1.6527 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 2.5878 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 -0.4092 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -1.0932 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 -1.2933 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5134 -1.0137 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 1.1100 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1830 2.2822 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0967 1.4131 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 -3.0119 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -2.1536 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 -3.1181 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -2.6679 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 1.5456 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 2.1850 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 2.8597 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 -1.5080 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -1.8695 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 2.8877 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2341 -1.2761 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 -1.2306 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 -0.7331 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]benzaldehyde
4.2 InChl
InChI=1S/C21H16F2O2/c22-19-5-1-3-15(11-19)9-18-10-16(13-24)7-8-21(18)25-14-17-4-2-6-20(23)12-17/h1-8,10-13H,9,14H2
4.3 InChlKey
VIFRWCOSLMTDSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)F)CC2=C(C=CC(=C2)C=O)OCC3=CC(=CC=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
