3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-5.6473 1.6186 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -2.7746 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 2.2681 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 -1.1247 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 2.2857 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2331 -1.9340 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 0.4993 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 0.3143 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 -0.8753 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3160 1.3410 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 1.0782 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 1.0847 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 0.7930 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -1.4232 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 0.9296 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -0.5891 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 0.3999 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -1.0567 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 0.1741 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 -1.8122 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 -1.1967 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -1.5493 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1864 2.4193 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.1274 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -0.6275 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -1.5724 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0231 0.6596 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -2.8782 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4701 1.1706 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 -3.1909 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 2.6546 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5664 -0.5064 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9436 -1.3485 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 14 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 16 1 0 0 0 0
4 32 1 0 0 0 0
5 12 2 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 23 1 0 0 0 0
11 17 2 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
15 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 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)-1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)11(17)4-1-8-5-13(19)15(21)14(20)6-8/h1-7,16,18-21H/b4-1+
4.3 InChlKey
NLAXFZHJXUCLDR-DAFODLJHSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C(=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1O)O)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
