3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
-1.5492 -0.9387 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 0.9387 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 -0.4975 3.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 0.4974 3.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 -4.8224 2.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 4.8224 2.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -4.9840 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 4.9839 0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 1.1358 -3.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 -1.1356 -3.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 -0.7187 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 0.7185 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -1.5441 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 1.5440 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 -2.9216 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 2.9216 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 -1.2761 3.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0549 1.2760 3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 -3.4838 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 3.4837 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -2.6556 3.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 2.6555 3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 -3.7686 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 3.7686 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 -1.7334 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 1.7334 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 -3.0692 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 3.0692 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 -0.9817 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2529 0.9817 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4514 -1.5772 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 1.5772 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 0.3295 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 -0.3294 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3589 -0.8664 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 0.8665 -2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 1.0406 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 -1.0404 -2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 0.4426 -2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0709 -0.4425 -2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5999 2.4696 -3.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5999 -2.4695 -3.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 -3.0935 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 3.0933 3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -3.6867 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7560 3.6867 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -1.0630 4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 1.0628 4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 -2.5864 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 2.5863 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 0.8164 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 -0.8164 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -5.2937 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 5.2936 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2909 -1.3353 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 1.3355 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 2.0521 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -2.0519 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 2.8704 -4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 2.4909 -4.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 3.1139 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 -2.4907 -4.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 -3.1138 -3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4179 -2.8701 -4.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 47 1 0 0 0 0
4 18 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 53 1 0 0 0 0
6 20 1 0 0 0 0
6 54 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 39 1 0 0 0 0
9 41 1 0 0 0 0
10 40 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
31 49 1 0 0 0 0
32 36 1 0 0 0 0
32 50 1 0 0 0 0
33 37 2 0 0 0 0
33 51 1 0 0 0 0
34 38 2 0 0 0 0
34 52 1 0 0 0 0
35 39 2 0 0 0 0
35 55 1 0 0 0 0
36 40 2 0 0 0 0
36 56 1 0 0 0 0
37 39 1 0 0 0 0
37 57 1 0 0 0 0
38 40 1 0 0 0 0
38 58 1 0 0 0 0
41 59 1 0 0 0 0
41 60 1 0 0 0 0
41 61 1 0 0 0 0
42 62 1 0 0 0 0
42 63 1 0 0 0 0
42 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C32H22O10/c1-39-17-7-3-15(4-8-17)25-13-23(37)27-19(33)11-21(35)29(31(27)41-25)30-22(36)12-20(34)28-24(38)14-26(42-32(28)30)16-5-9-18(40-2)10-6-16/h3-14,33-36H,1-2H3
4.3 InChlKey
XMFLYCKXVTYBRA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)OC)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
