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
-0.9596 -3.8379 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 -1.8849 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9139 -0.1571 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 0.2900 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -0.0608 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 0.9211 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 1.6590 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -0.6922 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -1.4940 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 2.2665 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 2.6342 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8454 0.6405 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 2.0133 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 -0.3163 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -2.4989 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 1.0319 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 0.5067 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 0.5074 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 0.2381 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 0.2387 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5783 0.1040 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 3.0516 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 3.6923 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -2.8396 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 3.0595 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 -1.0659 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6898 1.3196 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 0.6076 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 0.6088 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4166 0.1353 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4205 0.1352 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 -4.3591 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2237 -0.2181 0.9182 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 9 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 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 25 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-9-(4-hydroxyphenyl)phenalen-1-one
4.2 InChl
InChI=1S/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H
4.3 InChlKey
HTELDEYOMOTOBI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C=C(C(=O)C3=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
