3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.7024 0.7195 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 3.1970 0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5348 -1.5238 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 -2.7954 0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9619 -0.0248 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -1.7761 -1.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -0.4537 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 0.7122 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 1.9405 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4408 0.8285 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -0.4015 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 1.9970 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -1.7349 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 -0.4877 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 3.1969 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 -1.6742 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9301 0.8981 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -0.3649 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 -1.0412 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 0.4261 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 -0.9266 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 0.5406 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 3.6076 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 -0.1357 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 -2.1529 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -3.3710 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6393 0.8002 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 3.3299 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 4.0838 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 3.1734 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3391 -2.6045 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 0.1534 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 1.8672 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3974 0.7269 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 -1.6587 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 0.9577 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 -1.4550 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4512 1.1707 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2631 4.5780 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4787 2.8926 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9075 3.7179 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -3.0793 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0862 -3.8612 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 -4.0722 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7044 0.7743 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5423 0.4076 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3186 1.8449 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 13 2 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[7-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxochromen-5-yl] acetate
4.2 InChl
InChI=1S/C21H20O6/c1-11-19(25-5)12(2)21-18(20(11)26-13(3)22)16(23)10-17(27-21)14-6-8-15(24-4)9-7-14/h6-10H,1-5H3
4.3 InChlKey
XCJBAXUKWUWAJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C(=C1OC)C)OC(=O)C)C(=O)C=C(O2)C3=CC=C(C=C3)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
