3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.9636 -1.4334 -0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 2.2786 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2146 0.4952 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 -2.2165 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 -2.5222 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 2.6135 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 2.9682 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 0.4745 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2979 -0.8932 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.8067 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -0.5804 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5842 1.4048 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 0.9492 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 0.0442 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -1.7942 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 -1.3249 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 1.6102 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -1.1694 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 1.0158 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -0.3712 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 2.8255 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 0.7919 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1812 -2.7236 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -3.2494 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1715 -2.8620 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 -0.8237 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2281 1.6276 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 3.2689 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 2.5158 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4495 2.5160 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 3.9158 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8558 1.1423 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8973 -0.1044 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2958 1.5825 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 -3.4128 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 -1.9101 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -3.2700 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 -4.3124 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -3.1032 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 -2.9403 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 12 2 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 18 2 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 26 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 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
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-1,2,3,5-tetramethoxyxanthen-9-one
4.2 InChl
InChI=1S/C17H16O7/c1-20-9-6-5-8(18)12-14(19)13-10(24-15(9)12)7-11(21-2)16(22-3)17(13)23-4/h5-7,18H,1-4H3
4.3 InChlKey
INPVBAKWKVYAES-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)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
