3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-5.7470 -1.1439 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9023 1.6127 -0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -2.4023 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 1.4949 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 -0.3164 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -0.4870 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3983 -1.0615 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 -0.9995 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 1.0584 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -1.1814 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6285 -0.4141 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 -0.3946 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7065 0.9693 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 0.8598 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 -1.1681 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5543 1.7055 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 1.5257 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 -0.5022 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1989 0.8448 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 -2.1399 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 -2.0653 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 1.6688 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 0.6525 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 1.4186 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 -2.2164 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 2.7828 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 2.5730 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9486 -1.0375 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -2.0821 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 0.9509 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2780 2.4178 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 10 2 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 12 2 0 0 0 0
8 21 1 0 0 0 0
9 16 2 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C15H12O4/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-1+
4.3 InChlKey
UPERCWWUZZKHCL-LREOWRDNSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)C=CC2=CC(=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C(=O)/C=C/C2=CC(=C(C=C2)O)O)O
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
