3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
2.0277 3.7633 0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -1.1448 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 0.6433 3.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 2.1776 -3.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 0.2694 -3.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 2.3312 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4306 0.4793 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8564 -1.7833 -1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0135 -3.6491 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2774 -3.7887 1.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 3.9516 -0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4899 3.9245 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 3.0609 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 1.4240 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 2.6546 -2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 2.2394 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 2.0478 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 2.6507 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 0.5780 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 3.0673 2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 1.4304 2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -0.7196 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 2.2520 2.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 0.9074 -1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 2.1296 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -1.5234 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 1.0671 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 0.9920 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 0.3796 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 -1.0374 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 0.2611 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 -2.8882 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 -2.4271 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -3.2965 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -2.7829 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 0.7213 4.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -3.1501 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -2.7532 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0423 -0.6850 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 -3.4877 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -3.0910 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 -3.4582 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -3.7370 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 4.9777 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 4.7472 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 4.0417 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 2.2155 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 3.7059 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 2.3128 3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 2.6017 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3688 -0.5073 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2296 0.6392 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 -4.2995 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.6644 -3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 2.4870 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 0.0315 4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 1.7199 4.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5013 0.3800 4.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 -2.6610 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 -3.1731 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 -2.4701 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -3.7703 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 -3.0467 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8624 -0.9681 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 -0.4773 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 -1.5302 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5658 -2.7190 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 -4.0292 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 -4.4583 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 24 1 0 0 0 0
5 54 1 0 0 0 0
6 27 1 0 0 0 0
6 55 1 0 0 0 0
7 28 1 0 0 0 0
7 39 1 0 0 0 0
8 30 1 0 0 0 0
8 59 1 0 0 0 0
9 32 2 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 17 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 25 2 0 0 0 0
19 22 1 0 0 0 0
19 27 2 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
22 26 2 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
28 29 2 0 0 0 0
29 51 1 0 0 0 0
30 31 2 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 53 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 40 1 0 0 0 0
37 60 1 0 0 0 0
38 41 2 0 0 0 0
38 61 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 42 2 0 0 0 0
40 62 1 0 0 0 0
41 42 1 0 0 0 0
41 63 1 0 0 0 0
43 67 1 0 0 0 0
43 68 1 0 0 0 0
43 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C33H26O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-13,15,28,34-36H,14H2,1-3H3/t28-/m0/s1
4.3 InChlKey
IHBQEDJQLPQAHW-NDEPHWFRSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
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
