3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-0.8051 -3.5992 0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -1.7367 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 0.5519 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 0.1448 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 1.9300 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 1.0802 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 -0.3832 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -1.2983 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 2.8580 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4723 2.4348 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -1.8097 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 0.7402 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 -2.2520 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2488 2.3404 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 0.0482 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 1.4053 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 0.6797 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 0.4760 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 0.3529 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2065 0.1491 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 0.0876 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -4.1999 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 3.9222 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 3.1845 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 -2.5078 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 3.3945 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 -0.6647 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3141 1.7362 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 0.8827 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 0.5187 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7584 0.3044 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7276 -0.0580 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -0.1672 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -4.1401 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 -3.7473 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 -5.2581 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 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 14 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 15 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 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 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-9-phenylphenalen-1-one
4.2 InChl
InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3
4.3 InChlKey
NXRGWQRQXPUQSX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=CC=CC3=C2C(=C(C=C3)C4=CC=CC=C4)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
