3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
-0.7156 -3.8381 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 -1.9041 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 0.2992 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -0.0650 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 0.9071 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -0.6731 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 -1.5019 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 2.6369 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 2.2559 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -2.0937 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 2.0393 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -0.2840 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 -2.4960 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 1.0676 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 0.4722 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 0.4710 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 0.1888 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 0.1874 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 0.0464 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 3.6974 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 3.0337 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 -2.8162 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 3.0883 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 -1.0258 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 1.3656 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2946 0.5791 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 0.5768 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 0.0785 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7083 0.0760 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 -0.1747 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -4.3512 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 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 21 1 0 0 0 0
20 31 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-9-phenylphenalen-1-one
4.2 InChl
InChI=1S/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H
4.3 InChlKey
ACJJXELQAJQSLK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C3C4=C(C=CC=C4C=C(C3=O)O)C=C2
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
