3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
0.8094 -3.6744 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -2.7185 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0529 -0.5880 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 0.4686 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 0.0210 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 0.9445 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 1.8576 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -0.4383 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 -1.4174 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4007 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 2.7659 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 0.5457 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 -1.8958 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 2.2983 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 0.0151 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 -2.3241 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 1.3831 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7313 0.3559 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 0.3570 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 -0.0260 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -0.0250 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 -1.7694 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 3.0432 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 3.8382 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 3.3616 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 -0.6789 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 1.7398 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 0.5000 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 0.5020 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -0.1736 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5843 -0.1700 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -4.1467 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 -0.6739 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 33 1 0 0 0 0
2 13 2 0 0 0 0
3 22 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-4-(4-hydroxyphenyl)phenalen-1-one
4.2 InChl
InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H
4.3 InChlKey
UQMKPTIDKHEGFW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C(=O)C(=CC3=C(C=C2)C4=CC=C(C=C4)O)O
4.5 lsomeric SMILES
-
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
