3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-2.9754 -0.0385 2.5801 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 2.2609 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -2.3464 -0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 -1.5665 -0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 1.0247 -0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4712 -2.6889 1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 0.6375 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 -0.0599 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 0.6930 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9570 1.2679 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 -0.4176 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 1.9408 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 -1.0327 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 0.4046 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3022 1.6353 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 0.6683 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -0.6638 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 3.1589 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 0.0654 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 0.4769 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2147 -0.2015 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 0.2099 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 -0.1293 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 -3.1078 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 0.9664 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 -4.5331 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6858 1.3756 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 2.6732 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 -1.4144 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 3.6099 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 2.9619 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 3.8996 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4861 0.7393 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7201 -0.4672 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9041 0.2660 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0214 -0.3371 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 -4.5793 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -5.1141 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -4.9586 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1839 0.7006 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1944 1.3135 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7361 2.4072 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-acetyloxy-3-(2-chlorophenyl)-2-methyl-4-oxochromen-7-yl] acetate
4.2 InChl
InChI=1S/C20H15ClO6/c1-10-18(14-6-4-5-7-15(14)21)20(24)19-16(25-10)8-13(26-11(2)22)9-17(19)27-12(3)23/h4-9H,1-3H3
4.3 InChlKey
VLXXXKFSWLQELW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2OC(=O)C)OC(=O)C)C3=CC=CC=C3Cl
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
