3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-0.1646 -0.7727 -0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 -2.3841 -1.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 2.2668 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 1.5161 -1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 -1.7078 -0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7601 -2.4687 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2535 0.5428 -1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 2.7030 1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 3.3882 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 -0.5262 -2.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 -1.4197 3.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 1.5508 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 0.7881 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 -0.3880 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 0.0497 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 -0.4616 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 -1.2317 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 1.1295 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7193 1.6585 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 1.2015 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 0.2971 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -0.8943 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 -1.7047 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 0.2837 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3767 -0.1876 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 -2.1895 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 -1.4310 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -3.5574 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 3.3777 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1189 1.5348 -2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -1.4175 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 -2.2256 2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 1.4124 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 4.5742 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3124 -2.3634 -2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 -3.1107 3.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 2.1674 -1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 1.8212 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 0.5411 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 -3.1574 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 -1.8152 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -4.3880 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 -3.7995 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 -3.4267 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 2.5665 -2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 0.9175 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 1.1860 -3.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 4.3697 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2325 5.4301 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 4.8177 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6237 -2.1385 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1729 -2.2424 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -3.3906 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -2.8941 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9552 -2.9151 4.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 -4.1588 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6299 1.4664 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6129 2.8345 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4031 2.7695 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 21 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 25 1 0 0 0 0
7 33 1 0 0 0 0
8 19 2 0 0 0 0
9 29 2 0 0 0 0
10 31 2 0 0 0 0
11 32 2 0 0 0 0
12 33 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 23 2 0 0 0 0
17 22 2 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 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 34 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-acetyloxy-2-(5,7-diacetyloxy-8-methoxy-4-oxochromen-2-yl)-3-methoxyphenyl] acetate
4.2 InChl
InChI=1S/C25H22O12/c1-11(26)33-16-7-8-17(34-12(2)27)23(31-5)22(16)18-9-15(30)21-19(35-13(3)28)10-20(36-14(4)29)24(32-6)25(21)37-18/h7-10H,1-6H3
4.3 InChlKey
ARXXHQVYAGXNBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C(=C(C=C1)OC(=O)C)OC)C2=CC(=O)C3=C(O2)C(=C(C=C3OC(=O)C)OC(=O)C)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
