3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
4.1886 -0.7893 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4884 0.6770 -0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 0.5703 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 0.4745 -2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 2.8365 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 4.0319 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 0.6767 3.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4716 1.2363 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 -5.7481 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8033 0.9088 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 0.4666 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 0.5222 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 -0.6912 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 0.5730 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 0.6254 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 1.7423 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 1.6282 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 0.5237 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 0.6273 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 0.3626 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -2.0156 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 0.5761 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3861 0.6783 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 2.7700 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2987 0.7359 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3128 0.2280 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 0.7336 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -2.6129 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -2.6729 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5431 2.6339 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1198 1.3650 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7432 0.7811 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -3.8675 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -3.9275 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -4.5249 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5141 1.8583 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3366 -0.2528 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8784 1.9016 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7008 -0.2095 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4717 0.8676 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -6.3007 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 0.5772 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7640 -0.7600 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 0.7683 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 -2.1132 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 -2.2215 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1700 3.5220 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 0.5903 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 -4.2733 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 -4.4346 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 0.4801 -3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 2.6763 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 -1.1007 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 4.0065 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4737 2.7436 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1513 -1.0217 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8725 2.1223 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 -7.2751 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 -5.6864 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 -6.4815 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0440 0.1144 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 16 2 0 0 0 0
6 24 1 0 0 0 0
6 54 1 0 0 0 0
7 23 2 0 0 0 0
8 31 1 0 0 0 0
8 57 1 0 0 0 0
9 35 1 0 0 0 0
9 41 1 0 0 0 0
10 40 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
17 24 2 0 0 0 0
18 22 2 0 0 0 0
19 22 1 0 0 0 0
20 26 2 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
24 30 1 0 0 0 0
25 27 2 0 0 0 0
25 32 1 0 0 0 0
26 31 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 33 1 0 0 0 0
28 45 1 0 0 0 0
29 34 2 0 0 0 0
29 46 1 0 0 0 0
30 31 2 0 0 0 0
30 47 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 35 2 0 0 0 0
33 49 1 0 0 0 0
34 35 1 0 0 0 0
34 50 1 0 0 0 0
36 38 1 0 0 0 0
36 52 1 0 0 0 0
37 39 2 0 0 0 0
37 53 1 0 0 0 0
38 40 2 0 0 0 0
38 55 1 0 0 0 0
39 40 1 0 0 0 0
39 56 1 0 0 0 0
41 58 1 0 0 0 0
41 59 1 0 0 0 0
41 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C31H20O10/c1-39-18-8-4-15(5-9-18)31-28(30(38)25-19(34)10-17(33)11-23(25)41-31)27-21(36)13-24-26(29(27)37)20(35)12-22(40-24)14-2-6-16(32)7-3-14/h2-13,32-34,36-37H,1H3
4.3 InChlKey
CWDHFSUXDBJDID-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)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
