3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
3.4641 0.7767 1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 1.7857 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8383 -0.4776 1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0410 -1.7231 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 2.2318 0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 0.3188 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 0.2089 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 0.1854 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 0.7226 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 1.0345 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 0.8621 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -0.7717 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 -0.3996 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1011 0.2552 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -0.4467 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 0.0362 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 -1.4582 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 -1.0542 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 -1.0317 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9822 -1.0551 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 1.9187 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 -1.0954 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 -0.3892 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -0.7982 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 0.3560 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 -2.3058 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -1.5047 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9146 -1.5509 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 1.0988 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 2.1621 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -0.9567 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6192 -1.3092 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 9 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 18 1 0 0 0 0
4 32 1 0 0 0 0
5 10 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 19 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(2,3-dihydroxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C15H12O5/c16-10-5-6-11(14(19)8-10)12(17)7-4-9-2-1-3-13(18)15(9)20/h1-8,16,18-20H/b7-4+
4.3 InChlKey
IUKUGGBBLOTFNV-QPJJXVBHSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)O)O)C=CC(=O)C2=C(C=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC(=C(C(=C1)O)O)/C=C/C(=O)C2=C(C=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
