3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-1.0353 -3.6015 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9537 -1.7164 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -0.1484 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 0.5401 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 0.1484 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 1.9148 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 1.0954 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -0.4068 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 -1.2910 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 2.4465 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 2.8546 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5936 -1.8297 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 0.7714 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 -2.2577 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 2.3099 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 0.0096 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 1.3632 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 0.5143 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 0.7189 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 0.2049 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 0.4096 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 0.1526 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 -4.2029 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 3.2051 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 3.9164 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 -2.5370 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 3.3612 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0684 -0.7126 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 1.6824 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 0.5504 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 0.9159 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4549 0.0055 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 0.3718 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 -5.2580 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8939 -4.1547 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -3.7419 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 -0.1402 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 9 2 0 0 0 0
3 22 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 14 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 14 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(4-hydroxyphenyl)-2-methoxyphenalen-1-one
4.2 InChl
InChI=1S/C20H14O3/c1-23-17-11-14-4-2-3-13-7-10-16(19(18(13)14)20(17)22)12-5-8-15(21)9-6-12/h2-11,21H,1H3
4.3 InChlKey
PXMSSFOVGYLJLV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=CC=CC3=C2C(=C(C=C3)C4=CC=C(C=C4)O)C1=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
