3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.5196 1.3625 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 2.2946 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -2.6379 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7597 -0.2318 -0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 -2.1419 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 0.5648 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 2.4403 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -0.9330 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 0.4434 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 -0.4443 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 -1.4444 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4343 -1.8069 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7707 0.9038 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 0.9507 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -0.8344 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 -1.2942 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 0.0819 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 1.8701 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 0.1357 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -3.2918 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 1.4854 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 3.0250 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -0.4974 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5862 -1.9615 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 2.9214 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -3.5716 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 -3.7020 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2867 -3.7867 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 -2.7204 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 -0.1792 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 4.0783 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 2.6687 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 2.9401 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6720 3.3151 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4707 0.3959 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9746 -1.3250 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4758 -0.7807 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 11 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 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
1,3,6-trihydroxy-2,5-dimethoxy-8-methylxanthen-9-one
4.2 InChl
InChI=1S/C16H14O7/c1-6-4-7(17)15(22-3)16-10(6)12(19)11-9(23-16)5-8(18)14(21-2)13(11)20/h4-5,17-18,20H,1-3H3
4.3 InChlKey
PWBCXOKCVLBBMI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)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
