3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-0.2749 -0.6983 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 -0.2681 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 -2.4555 -0.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 2.1326 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 -2.8868 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 2.7536 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 3.0794 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 0.7391 -1.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0090 -0.9348 0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 -1.9452 2.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 0.7700 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -0.5038 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 -0.2183 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6068 0.9262 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -1.4678 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 -1.6455 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 0.4084 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 1.9439 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 1.6786 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 0.0563 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9415 -1.6881 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 0.5668 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -0.7871 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 0.2338 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -1.1202 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 -0.6095 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 2.6108 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 -3.5857 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 3.0250 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6869 1.9871 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 -2.0968 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5711 -2.0225 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4706 -1.8798 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 1.2188 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -1.1846 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 3.6642 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 2.5254 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4579 2.0506 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 -4.5581 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 -3.7470 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -3.0309 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 3.8882 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 2.1844 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 3.2818 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 -2.2003 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 2.2539 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2990 1.9069 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 2.7719 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4945 -2.2239 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2141 -1.9801 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9081 -2.9864 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 30 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
10 25 1 0 0 0 0
10 45 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3-hydroxy-4,5-dimethoxyphenyl)-4,7,9-trimethoxy-[1,3]dioxolo[4,5-g]chromen-8-one
4.2 InChl
InChI=1S/C21H20O10/c1-24-11-7-9(6-10(22)15(11)25-2)14-18(27-4)13(23)12-16(26-3)20-21(30-8-29-20)19(28-5)17(12)31-14/h6-7,22H,8H2,1-5H3
4.3 InChlKey
WUDSCDNDSIMTCN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(O2)C(=C4C(=C3OC)OCO4)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
