3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-1.2005 1.4396 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 -1.4564 1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3623 0.3910 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 0.1774 -0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 -1.0698 -1.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5341 -1.5421 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 0.5051 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 0.4548 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -0.2035 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 0.6770 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -0.3276 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 0.8113 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 -0.5175 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 -0.4656 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9944 0.3704 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 1.3232 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 1.3046 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -0.9543 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 0.0624 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 1.2813 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2837 -1.6547 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9710 -0.3187 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 -0.8185 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 1.7527 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 -0.7134 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6432 -0.5088 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 -1.1527 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 2.0425 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 1.9516 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -1.6451 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 -2.2613 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7811 -2.2203 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 1.9669 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9189 0.3050 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0256 -0.4683 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 -1.4031 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 2.6562 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 2.1000 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 1.2606 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8525 0.5131 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0551 -1.2023 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1110 -0.7088 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 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 22 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 11 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
12 19 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 23 2 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-4-oxochromen-7-yl] acetate
4.2 InChl
InChI=1S/C20H16O6/c1-11-16(26-12(2)21)6-4-14-19(22)15(10-25-20(11)14)13-3-5-17-18(9-13)24-8-7-23-17/h3-6,9-10H,7-8H2,1-2H3
4.3 InChlKey
WEHUBDCTXDIFAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC=C(C2=O)C3=CC4=C(C=C3)OCCO4)OC(=O)C
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
