3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-1.0159 -1.4947 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 1.2681 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -1.4796 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 2.5527 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 0.6240 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1369 -0.7561 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 0.5352 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 1.3438 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 -0.8397 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 1.3072 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -1.4595 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 0.5991 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5546 -0.7816 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 1.1304 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -1.6265 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 0.3392 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6290 -1.0367 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 1.7680 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 -1.9933 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 2.3824 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 -2.5355 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 2.1999 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 -2.6993 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 0.7950 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5212 -1.6498 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 2.4945 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 0.9487 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 2.2688 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2037 -2.5173 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -2.7028 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 -1.1795 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O4/c1-17-13-7-10-12(8-14(13)18-2)19-11-6-4-3-5-9(11)15(10)16/h3-8H,1-2H3
4.3 InChlKey
FWCWUPRCWDSQEN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C3=CC=CC=C3O2)OC
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
