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
1.8338 -3.8599 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 1.2892 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -2.2201 3.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -1.9290 -0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 -0.3582 -3.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 -0.4477 3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 -0.8377 -0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6664 2.2397 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 3.9604 1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 3.5105 -0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 -3.9485 -0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2327 -3.9286 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -2.9819 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 -1.2147 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 -2.7125 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 -2.1823 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 -2.0994 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 -2.8013 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -0.3060 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2156 -2.9798 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 0.9578 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -1.2124 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -2.0951 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 1.8224 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 -1.0996 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -0.7003 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -2.3563 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 1.4315 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3555 -1.2766 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 0.1667 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 -0.6468 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 3.1498 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 2.5355 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5341 3.4566 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 2.7899 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 3.0762 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 2.7452 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -2.2351 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 3.3181 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 2.9871 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1611 0.2704 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 3.2735 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 3.4491 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -4.9493 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7298 -4.7977 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 -3.9708 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 -2.0802 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 -3.6647 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 -2.1052 -4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9863 -2.8421 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 -0.0771 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 0.1976 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 4.4303 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 -0.5048 -4.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5320 -0.7841 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 3.0861 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 3.1092 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4393 2.5246 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2498 -3.2477 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7467 -1.5716 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2912 -2.2581 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 3.5378 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 2.9365 -2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0195 0.4994 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5566 0.0177 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 1.1648 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9248 2.4447 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1373 3.6621 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 4.2187 -2.9118 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 21 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 26 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 54 1 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 29 1 0 0 0 0
7 41 1 0 0 0 0
8 28 1 0 0 0 0
8 56 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 17 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 25 2 0 0 0 0
17 47 1 0 0 0 0
18 27 2 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
25 31 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 51 1 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 36 2 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
36 57 1 0 0 0 0
37 40 2 0 0 0 0
37 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 42 2 0 0 0 0
39 62 1 0 0 0 0
40 42 1 0 0 0 0
40 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 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-hydroxy-8-[2-hydroxy-5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C33H26O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-12,14-15,27,34-35,38H,13H2,1-3H3/t27-/m0/s1
4.3 InChlKey
BZHLYSWNQTVRDR-MHZLTWQESA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5CC(=O)C6=C(C=C(C=C6O5)OC)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)OC)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
