3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-1.1751 2.4762 -0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0186 -2.0214 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 -1.5395 1.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 -0.2506 -1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 1.4074 1.9912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 0.4669 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8649 1.3608 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 -0.6649 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -0.9112 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 -0.0213 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 1.1146 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 0.7295 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 0.1717 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 -0.0727 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 0.4042 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 -1.1478 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 0.5449 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4051 3.6618 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 -1.6053 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0391 0.0873 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 -3.2028 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0191 -0.9879 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 1.8113 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -0.3953 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 1.0043 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 -1.6720 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 1.3850 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -2.2369 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 4.0307 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 4.4233 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 3.4879 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2510 0.4684 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 -2.4453 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 0.5680 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -3.4981 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 -3.0500 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 -4.0078 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9451 -1.3448 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 12 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 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
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+
4.3 InChlKey
BXMWIRIMYNWIGQ-CMDGGOBGSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)O)OC)O)C(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
COC1=C(C(=C(C(=C1)O)OC)O)C(=O)/C=C/C2=CC=CC=C2
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
