3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
0.4008 0.9125 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -1.4427 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -2.6747 0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 0.9575 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 3.3179 0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5359 -2.6714 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 1.4777 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 0.4143 0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 -1.3357 -2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 -0.3188 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9696 0.8725 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 -0.2848 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -0.2984 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 -1.5013 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -1.5934 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -0.0998 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6421 2.0944 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 0.9249 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 2.1190 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 0.6085 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.6331 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 0.7838 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 0.2504 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 -0.4582 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5232 -3.0803 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 -1.8847 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7668 0.9358 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 3.9244 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 -3.1437 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 1.9899 -2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3874 -0.1624 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 3.0254 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 0.9979 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -1.1815 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 -0.8985 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 -4.0195 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 -2.3466 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -3.2649 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8475 0.9645 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4802 1.8102 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 0.0176 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 4.8657 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 3.2768 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 4.1404 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 -3.9230 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 -3.4855 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 -2.9473 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 2.5131 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 1.1853 -3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 2.7298 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4486 0.0642 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2943 -1.2538 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0949 0.2911 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 15 2 0 0 0 0
7 22 1 0 0 0 0
7 30 1 0 0 0 0
8 23 1 0 0 0 0
8 31 1 0 0 0 0
9 26 2 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
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 29 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(3,4-dimethoxyphenyl)-3,6,7-trimethoxy-4-oxochromen-5-yl] acetate
4.2 InChl
InChI=1S/C22H22O9/c1-11(23)30-21-17-15(10-16(27-4)20(21)28-5)31-19(22(29-6)18(17)24)12-7-8-13(25-2)14(9-12)26-3/h7-10H,1-6H3
4.3 InChlKey
OROIGYYSOAHXJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=C2C(=CC(=C1OC)OC)OC(=C(C2=O)OC)C3=CC(=C(C=C3)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
