3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
2.9319 1.6838 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 0.3112 0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 2.2159 0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 1.7137 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7438 -0.3894 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 0.3190 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 -0.3673 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 -1.7840 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 0.3024 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2729 0.0339 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 -1.7620 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 -2.4703 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 -0.1702 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 0.6226 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 0.8584 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 -1.3429 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5671 0.2849 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -1.9163 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7116 -1.1026 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 2.3458 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0727 0.6135 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 -2.3733 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 1.2604 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -2.3034 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 -3.5562 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8466 -1.0966 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -2.0124 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4224 0.9066 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 -2.9963 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6707 -1.5492 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 2.6349 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 1.7344 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 3.2594 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 1.2347 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4045 -0.3075 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 1.1695 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 2.6098 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 14 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O4/c1-20-16-9-5-6-12(17(16)21-2)10-11-15(19)13-7-3-4-8-14(13)18/h3-11,18H,1-2H3/b11-10+
4.3 InChlKey
HKKXNGSRSNONCJ-ZHACJKMWSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1OC)C=CC(=O)C2=CC=CC=C2O
4.5 lsomeric SMILES
COC1=CC=CC(=C1OC)/C=C/C(=O)C2=CC=CC=C2O
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
