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
4.8726 1.5064 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 -1.2331 -0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9839 -2.7115 1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 3.5608 -1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 2.8055 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 4.3628 1.7302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8032 -4.1317 1.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 -4.5019 1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 -2.5407 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 -2.4299 -1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 0.5993 0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 2.8975 0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 1.1766 -1.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8526 0.1173 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 2.0023 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 2.0307 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -1.0651 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 0.3134 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -2.0201 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 2.4597 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -0.6342 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 -1.8106 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 2.0323 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 2.8114 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 -3.2506 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 -2.3672 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 2.8144 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -3.3654 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 3.5938 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5457 3.5952 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 -2.3835 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 -2.4552 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -2.3278 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 1.5512 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5278 -2.4708 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 -2.3437 -2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -2.4152 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 3.7588 2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 1.7969 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5273 0.6718 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 0.6538 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 2.8823 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5454 1.4057 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -0.4519 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 1.4295 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 2.8251 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 4.1981 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 -3.4881 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 -2.4901 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -2.2732 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -5.0680 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 1.0583 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 0.9196 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 -2.2997 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 4.4878 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 3.4818 3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 2.8772 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -2.5678 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 -2.3822 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0746 1.2550 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6457 1.1086 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9274 -0.3456 0.5424 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 34 1 0 0 0 0
6 30 1 0 0 0 0
6 38 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 35 1 0 0 0 0
9 58 1 0 0 0 0
10 37 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 35 1 0 0 0 0
32 49 1 0 0 0 0
33 36 2 0 0 0 0
33 50 1 0 0 0 0
34 39 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 54 1 0 0 0 0
38 55 1 0 0 0 0
38 56 1 0 0 0 0
38 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-[5-[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/c1-36-18-6-4-12(8-19(18)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
OVAGFCOIUYXHHV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=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
