3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
3.6894 -0.8492 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 0.8443 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -0.6667 -2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -0.9484 -3.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 -0.5209 2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -2.8389 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 -3.9576 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2853 -1.0402 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9557 -1.0338 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 5.6775 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 -0.3772 -0.3891 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0395 -1.1230 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 -0.7672 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -0.7617 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -0.9235 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -0.5812 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -0.6701 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 -0.5526 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 -0.4776 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 -0.6932 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 -0.5977 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 0.7020 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 -1.7273 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 -1.5657 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4392 -1.8306 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 0.5634 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 -0.2825 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 2.0051 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -2.6802 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7976 -1.9926 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1042 0.4016 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0941 -0.1031 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6301 -0.8765 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9389 -1.2127 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4053 -2.4992 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 2.5957 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 2.6490 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 3.8301 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 3.8835 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 4.4740 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7637 0.3019 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 6.2230 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 0.6954 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 -2.2038 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -0.7363 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 -0.7039 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8055 -2.7118 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3510 1.5655 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -0.5781 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1947 -2.9933 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7477 1.2748 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4497 0.9204 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 -0.5428 3.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0674 -3.3614 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 2.1062 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 2.2025 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 4.2317 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 4.3802 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -3.9632 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1462 -1.9822 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8548 0.2517 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5332 0.8649 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4032 0.8061 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 6.4355 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 5.5864 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 7.1808 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 53 1 0 0 0 0
6 23 2 0 0 0 0
7 29 1 0 0 0 0
7 59 1 0 0 0 0
8 34 1 0 0 0 0
8 41 1 0 0 0 0
9 33 1 0 0 0 0
9 60 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 18 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
25 47 1 0 0 0 0
26 31 2 0 0 0 0
26 48 1 0 0 0 0
27 32 2 0 0 0 0
28 36 2 0 0 0 0
28 37 1 0 0 0 0
29 35 1 0 0 0 0
30 33 2 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
34 35 2 0 0 0 0
35 54 1 0 0 0 0
36 38 1 0 0 0 0
36 55 1 0 0 0 0
37 39 2 0 0 0 0
37 56 1 0 0 0 0
38 40 2 0 0 0 0
38 57 1 0 0 0 0
39 40 1 0 0 0 0
39 58 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C32H24O10/c1-39-18-9-5-16(6-10-18)32-29(31(38)26-20(34)11-19(40-2)12-24(26)42-32)28-22(36)14-25-27(30(28)37)21(35)13-23(41-25)15-3-7-17(33)8-4-15/h3-12,14,23,33-34,36-37H,13H2,1-2H3/t23-/m1/s1
4.3 InChlKey
PRQOAOFOMFGZJS-HSZRJFAPSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C5=C(C=C4O)O[C@H](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
