3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.2437 -3.6012 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -1.7130 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 -0.0339 -2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -0.1388 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 0.5388 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 0.1492 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 1.0978 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 1.9128 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -0.4097 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 -1.2895 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 2.4483 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 2.8542 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.7762 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7952 -1.8319 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 -2.2578 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 2.3057 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 0.0044 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 1.3574 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 0.5198 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 0.7247 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 0.2119 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 0.4166 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 0.1604 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -4.2024 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 3.2080 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 3.9155 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 -2.5406 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 3.3564 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -0.7190 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7935 1.6749 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 0.5590 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 0.9213 2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 0.3795 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 -5.2571 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -3.7402 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 -4.1558 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 0.0466 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0042 -0.1286 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 10 2 0 0 0 0
3 21 1 0 0 0 0
3 37 1 0 0 0 0
4 23 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 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 23 2 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(3,4-dihydroxyphenyl)-2-methoxyphenalen-1-one
4.2 InChl
InChI=1S/C20H14O4/c1-24-17-10-13-4-2-3-11-5-7-14(19(18(11)13)20(17)23)12-6-8-15(21)16(22)9-12/h2-10,21-22H,1H3
4.3 InChlKey
SBGZHCKQMDLHHL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=CC=CC3=C2C(=C(C=C3)C4=CC(=C(C=C4)O)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
