3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
-2.9861 -3.0883 -0.1394 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -0.4250 1.3248 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 2.7765 0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 0.9126 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -3.3742 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -2.7110 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 -1.2325 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 -3.8375 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 -3.9133 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 -2.9663 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 -0.8040 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 -0.3774 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -2.2834 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 0.5562 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 0.9828 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 1.4495 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 -0.9892 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 -2.9600 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 -0.3575 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1777 -2.3281 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5163 -1.0268 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 3.6894 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 4.9829 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 1.9038 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 1.9494 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 2.8220 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 2.9472 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 3.8198 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 3.8824 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -4.4559 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -3.0233 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 -3.0935 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -1.6294 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 -4.8799 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2627 -3.2912 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 -3.8196 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3161 -3.7724 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 -3.4891 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 -4.9876 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 -4.0449 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 -2.6154 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -1.4768 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -0.7171 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 0.9141 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 1.6401 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 -0.4759 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 -3.9729 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7656 -2.8488 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 3.8827 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 3.3027 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 5.4159 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 4.8032 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 5.7111 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 1.2450 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 2.7739 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 2.9982 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 4.5477 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 4.6588 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 1 0 0 0 0
11 42 1 0 0 0 0
12 15 2 0 0 0 0
12 43 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-ethoxyphenyl)-[3-(4-fluoro-3-phenoxyphenyl)propyl]-dimethylsilane
4.2 InChl
InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3
4.3 InChlKey
HPYNBECUCCGGPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)[Si](C)(C)CCCC2=CC(=C(C=C2)F)OC3=CC=CC=C3
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
