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
1.0009 -3.6693 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.7867 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 -0.3930 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 0.4464 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 0.0362 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 0.9886 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 1.8272 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 -0.4900 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -1.3936 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 2.3473 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 2.7649 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 0.6290 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 -1.9391 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 2.2305 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 -0.0738 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -2.3274 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 1.2863 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 0.4411 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 0.4756 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 0.0969 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 0.1312 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 -0.0582 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4443 -0.5702 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 -1.7169 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 3.1012 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 3.8315 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 3.2869 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -0.7907 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 1.6142 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 0.5581 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 0.6194 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3167 -0.0351 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 0.0120 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -4.1650 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4700 0.3589 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4823 -0.8327 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 -1.4042 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 34 1 0 0 0 0
2 13 2 0 0 0 0
3 22 1 0 0 0 0
3 23 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 24 1 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
11 26 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 27 1 0 0 0 0
15 17 1 0 0 0 0
15 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 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-4-(4-methoxyphenyl)phenalen-1-one
4.2 InChl
InChI=1S/C20H14O3/c1-23-14-8-5-12(6-9-14)15-10-7-13-3-2-4-16-19(13)17(15)11-18(21)20(16)22/h2-11,21H,1H3
4.3 InChlKey
PVZKBQMWQRUUFI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C3C=C(C(=O)C4=CC=CC(=C43)C=C2)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
