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
4.2324 -1.8387 0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 2.4235 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0345 0.5848 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -2.1027 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 -0.7174 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -0.0242 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 -1.1783 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 0.6470 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 -1.6400 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 -0.9311 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0515 -0.5140 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -0.3862 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 1.0887 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 1.3277 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 0.1660 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4601 -1.1983 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 0.3640 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7216 2.2055 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 1.7237 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -2.2103 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 1.4003 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 -2.7072 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 0.6253 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 1.7406 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2505 -1.9277 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 0.0026 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 3.2630 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7922 2.4070 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 -1.9832 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9454 2.5477 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6071 -0.1909 0.4711 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 15 1 0 0 0 0
3 31 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 2 0 0 0 0
7 12 2 0 0 0 0
7 20 1 0 0 0 0
8 13 1 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 17 2 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-5+
4.3 InChlKey
PSYVAIWGYVDYHN-FNORWQNLSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)C=CC2=CC(=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C(=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
