3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-5.2428 -1.8280 -0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 0.7578 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 2.8321 -1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -4.0766 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 -2.6356 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 -2.2485 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 4.1732 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 4.3314 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 2.4772 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 1.5243 1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 -0.3494 -2.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6652 -1.4267 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 -1.8951 0.3694 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1329 -0.5890 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 -3.0624 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 -1.9897 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 0.6795 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -0.6321 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 1.8286 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 -3.0607 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 0.5107 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5771 1.7462 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -2.2705 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 -1.7963 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 3.1371 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 1.9676 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3003 -2.3583 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 3.1342 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -1.8838 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 -2.1649 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 1.8529 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 2.2220 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 1.3750 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 2.1133 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 1.2661 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6121 -1.4500 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -2.8193 3.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 1.6354 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0473 -1.0947 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8984 0.0667 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -2.0065 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -4.0142 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 -3.0476 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 0.4346 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 -2.4114 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 -1.5791 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 -1.7528 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7410 3.6229 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 2.5868 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 1.0829 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 5.0217 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 0.8904 3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 -2.0280 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 -0.5019 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -3.0290 3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 -3.6888 3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -1.9069 3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 2.7756 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 1.1746 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5568 -0.8053 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0175 0.7006 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1622 0.6484 -3.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 48 1 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 37 1 0 0 0 0
6 30 1 0 0 0 0
6 36 1 0 0 0 0
7 25 2 0 0 0 0
8 28 1 0 0 0 0
8 51 1 0 0 0 0
9 34 1 0 0 0 0
9 58 1 0 0 0 0
10 38 1 0 0 0 0
10 59 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 39 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
26 31 1 0 0 0 0
27 30 2 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 49 1 0 0 0 0
33 35 2 0 0 0 0
33 50 1 0 0 0 0
34 38 2 0 0 0 0
35 38 1 0 0 0 0
35 52 1 0 0 0 0
36 39 1 0 0 0 0
36 53 1 0 0 0 0
36 54 1 0 0 0 0
37 55 1 0 0 0 0
37 56 1 0 0 0 0
37 57 1 0 0 0 0
40 60 1 0 0 0 0
40 61 1 0 0 0 0
40 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate
4.2 InChl
InChI=1S/C28H22O12/c1-36-19-8-12(4-6-18(19)38-11-22(33)37-2)14-9-21(32)39-20-10-17(31)24-25(34)26(35)27(40-28(24)23(14)20)13-3-5-15(29)16(30)7-13/h3-8,10,14,29-31,35H,9,11H2,1-2H3
4.3 InChlKey
MVESRHHPGPESCX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2CC(=O)OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)O)O)OCC(=O)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
