3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-6.6640 -1.2076 -0.0554 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0135 -1.4979 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 2.7794 0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -1.5017 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 0.5473 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 0.5585 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 -0.8223 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 -0.8111 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 1.2377 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 1.2887 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 -2.9680 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0229 1.2911 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 0.8826 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 0.7140 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 1.5475 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -0.4313 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 1.5587 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0819 -0.3929 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -1.0691 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9459 0.9209 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2848 -2.6246 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 -1.3618 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 2.3058 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 2.3648 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -3.3486 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -3.5251 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -3.1869 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7778 1.2175 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4339 0.8832 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8247 2.3553 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 -0.3469 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 -0.9816 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 2.5812 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 -2.0881 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 1.4635 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 -2.4380 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2093 -3.1664 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5905 -3.3086 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 -2.2836 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 15 2 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O2S/c1-12-10-14(11-13(2)18(12)20)4-9-17(19)15-5-7-16(21-3)8-6-15/h4-11,20H,1-3H3/b9-4+
4.3 InChlKey
PHRSDLZWVTXEOY-RUDMXATFSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)C)C=CC(=O)C2=CC=C(C=C2)SC
4.5 lsomeric SMILES
CC1=CC(=CC(=C1O)C)/C=C/C(=O)C2=CC=C(C=C2)SC
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
