3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.8875 2.4089 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 2.0753 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 2.0278 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 1.1205 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -0.2454 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 1.5806 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 1.5805 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 0.7505 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 1.8786 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 1.8787 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 -1.8726 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 0.0865 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 0.0870 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 -1.2197 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2467 -1.2192 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 -1.3150 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 -0.4861 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 -3.2694 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -2.6253 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 -1.7964 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 -2.8659 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 1.4656 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 1.4656 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 1.9919 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 1.9920 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 0.5772 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 0.5781 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -1.7188 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4321 -1.7181 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 -1.1736 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5908 0.3292 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 -3.9812 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6333 -3.4596 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -3.4568 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 -3.4584 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4203 -1.9843 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -3.8861 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 5 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 14 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 16 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone
4.2 InChl
InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3
4.3 InChlKey
DBHQYYNDKZDVTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)C3=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
