3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-5.6293 1.2026 0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 -1.4922 1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.3737 -1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6544 1.5489 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 -0.5943 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 -0.7560 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 0.1523 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 -1.2320 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -0.3317 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4318 0.6094 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -0.1485 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 0.7598 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 -0.4502 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -0.9909 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 1.0573 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1921 -1.0887 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 1.6893 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 -0.4569 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 0.9321 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2174 1.9633 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 0.2727 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 -0.2651 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 1.3340 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -2.0032 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 0.5419 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 1.6886 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -2.1727 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 2.7725 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 -1.0520 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 -1.8811 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 2.8220 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1639 2.3627 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4588 1.3346 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5070 2.5091 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 8 2 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 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
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,17,19H,1H3/b9-4+
4.3 InChlKey
MOESXQFGHNEYAH-RUDMXATFSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(=O)C=CC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)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
