3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-0.4891 1.6554 -0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 1.5304 -1.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 3.4428 2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 4.2237 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 4.1542 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7562 1.7125 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 1.0269 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -0.9115 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 2.0882 -1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4978 -2.2839 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 -3.8752 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1574 -2.6677 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 3.9375 1.1640 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4681 3.4730 0.7541 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0092 3.4247 0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4648 1.9730 0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8367 1.9266 -0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7752 1.5102 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7008 0.5737 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 -0.6876 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 0.8612 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 -1.6560 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 -1.3721 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 -0.1096 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6979 -2.9778 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 -2.1536 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 1.3111 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 -3.1678 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -2.2883 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 -2.5939 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 -2.1095 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -2.7207 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0917 -2.2362 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 -2.5419 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7857 -2.4719 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 5.0329 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 3.6842 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 3.6008 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 1.3763 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 1.3877 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 3.7918 3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 5.1616 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 5.0927 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 0.1124 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 1.6548 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 1.7672 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1248 0.2219 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -4.1351 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4815 2.1060 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 -3.1182 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -2.7314 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -1.8711 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 -2.9576 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 -2.0839 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8621 -2.6061 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4671 -3.2259 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6391 -1.4512 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 18 2 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 49 1 0 0 0 0
10 23 1 0 0 0 0
10 50 1 0 0 0 0
11 25 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
26 29 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
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)14-8-12(25)15-11(24)7-13(26)19(20(15)33-14)34-23-18(29)16(27)17(28)21(35-23)22(30)32-2/h3-8,16-18,21,23-24,26-29H,1-2H3
4.3 InChlKey
PMIUOPDTARUOHW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)OC)O)O)O
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
