3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
0.6361 -2.6071 0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 1.3095 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 -0.4839 -2.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -1.7792 -2.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -0.9668 -3.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 2.7694 -1.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 -3.7306 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 4.4055 -0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 -2.6330 3.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 3.0806 2.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -1.3327 -1.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2798 -1.5106 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6674 -0.2204 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6130 -1.1064 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 -1.8111 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -1.7519 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 1.0871 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -2.4813 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -0.5090 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 2.1003 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -1.6690 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7795 -0.9748 2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 -2.9228 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8258 0.5069 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 1.8155 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -3.1586 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 3.4694 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1694 -2.3309 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 -3.0786 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 2.6007 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 -1.2518 3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -3.1996 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 3.6570 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 -2.3641 2.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 2.7263 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 3.6947 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 1.8774 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9778 3.8135 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 1.9962 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 2.9643 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 -2.2926 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 -0.6342 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -0.1038 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 -3.5950 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 0.2674 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -3.7408 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1025 -2.2665 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 -0.5967 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 -4.0711 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 4.6673 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -2.3996 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -0.4661 -3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 2.3633 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9450 -3.5664 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 4.3604 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 1.1247 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -3.4372 3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 4.5686 3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 1.3333 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 3.7998 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 21 1 0 0 0 0
5 52 1 0 0 0 0
6 25 1 0 0 0 0
6 53 1 0 0 0 0
7 29 1 0 0 0 0
7 54 1 0 0 0 0
8 27 2 0 0 0 0
9 34 1 0 0 0 0
9 57 1 0 0 0 0
10 40 1 0 0 0 0
10 60 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 20 2 0 0 0 0
18 26 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
22 31 1 0 0 0 0
22 43 1 0 0 0 0
23 32 2 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 33 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
30 33 2 0 0 0 0
30 35 1 0 0 0 0
31 34 2 0 0 0 0
31 48 1 0 0 0 0
32 34 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
35 36 2 0 0 0 0
35 37 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 58 1 0 0 0 0
39 40 1 0 0 0 0
39 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m0/s1
4.3 InChlKey
YOGANETYFUQWIM-LMSSTIIKSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
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
