3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
1.5816 -2.6577 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 -2.6490 -0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6272 -0.8748 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5956 -0.9159 -0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -2.6636 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -2.6636 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -0.8538 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2573 -0.8624 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -2.0630 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -2.0582 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -0.8519 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6687 -0.8385 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6612 -1.4622 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 -1.4580 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -1.4584 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 -1.4452 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 -2.0686 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -2.0645 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5867 -0.2210 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5919 -0.2122 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7335 1.2176 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7359 1.1865 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 1.9667 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 1.9729 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0002 1.7347 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0070 1.7422 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 3.3098 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 3.3147 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1369 3.0779 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1449 3.0840 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 3.8654 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0118 3.8702 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 -1.7783 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -3.5561 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 -1.7818 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 -3.5595 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 -0.3807 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1493 -0.3624 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1370 -1.4749 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 -1.4702 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -1.4542 2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -1.4366 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 -2.5552 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -2.5540 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 1.5706 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 1.5818 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8969 1.1421 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9057 1.1515 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8502 3.9234 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 3.9274 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1261 3.5110 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1344 3.5170 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1097 4.9112 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1192 4.9150 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 17 2 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 30 2 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[2-(4-benzoylphenoxy)ethoxy]phenyl]-phenylmethanone
4.2 InChl
InChI=1S/C28H22O4/c29-27(21-7-3-1-4-8-21)23-11-15-25(16-12-23)31-19-20-32-26-17-13-24(14-18-26)28(30)22-9-5-2-6-10-22/h1-18H,19-20H2
4.3 InChlKey
KVVQXUIGQZPWLT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OCCOC3=CC=C(C=C3)C(=O)C4=CC=CC=C4
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
