3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-0.1479 -0.4613 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 2.1762 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -2.7141 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 -0.1263 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -2.5729 0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 3.0896 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 3.2414 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2588 -0.0886 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 -0.4759 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 0.9088 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 -0.3278 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 0.9845 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 -1.4998 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 0.6838 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 2.1285 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -0.1888 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.4287 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 1.9398 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 0.3809 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 0.2874 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 0.1859 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 -0.0007 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 -0.1955 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 -0.1023 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 2.8024 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -3.2286 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0937 -0.1573 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 -3.5128 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 0.1237 2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7792 -1.8515 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6402 0.4475 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 0.2549 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7298 -0.2520 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 2.8487 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 3.8355 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 2.2863 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 2.8098 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -3.3633 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 -4.2023 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -2.5622 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -0.0969 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 0.6970 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 -1.0921 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 -3.0383 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 -4.2976 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -3.9804 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1981 1.1416 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -0.6386 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3475 0.0161 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3244 -2.3851 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8668 -1.9107 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -2.3185 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 15 2 0 0 0 0
8 22 1 0 0 0 0
8 29 1 0 0 0 0
9 23 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 24 2 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 33 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxychromen-4-one
4.2 InChl
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3
4.3 InChlKey
CCJBNIRSVUKABH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O)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
