3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
2.6039 -0.2188 -2.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 0.0614 0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 -0.1466 -3.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -1.9008 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6322 1.4614 1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5795 -0.9589 2.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0637 2.8959 1.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 -5.4708 0.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 0.0004 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5693 0.6827 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 0.4628 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 0.3209 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4180 0.0425 -2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 0.3774 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 0.5044 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 0.7047 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 0.7648 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 -0.1700 -2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 0.0634 -2.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 2.1707 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8645 -0.5924 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1097 -0.1716 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 1.7117 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2855 2.3601 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9268 1.3061 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0584 -0.2280 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 -1.5541 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6777 2.0761 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4648 1.1064 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 3.6002 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1941 1.4827 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -1.8939 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1970 3.7784 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -2.5303 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 2.7203 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -3.2101 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 -3.8465 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -4.1864 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9902 2.8420 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -6.4180 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6121 -1.0823 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 1.7652 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 0.2786 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 -0.1273 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 1.3993 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 1.0479 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 -0.5123 -4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 2.4228 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 2.8697 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 2.4836 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6785 -0.9780 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9343 3.1293 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 4.4333 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 0.6536 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -0.4529 -4.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 4.7456 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 -2.4244 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5550 -2.2816 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -3.4839 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 -4.5543 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -1.3821 3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3490 2.0617 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1530 3.1858 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2629 3.4620 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9451 2.9438 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 -7.3863 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -6.1722 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 -6.5370 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 55 1 0 0 0 0
4 21 1 0 0 0 0
4 57 1 0 0 0 0
5 29 1 0 0 0 0
5 39 1 0 0 0 0
6 32 1 0 0 0 0
6 61 1 0 0 0 0
7 35 1 0 0 0 0
7 62 1 0 0 0 0
8 38 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 18 2 0 0 0 0
14 21 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 29 2 0 0 0 0
26 51 1 0 0 0 0
27 32 2 0 0 0 0
27 34 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 33 2 0 0 0 0
30 53 1 0 0 0 0
31 35 2 0 0 0 0
31 54 1 0 0 0 0
32 36 1 0 0 0 0
33 35 1 0 0 0 0
33 56 1 0 0 0 0
34 37 2 0 0 0 0
34 58 1 0 0 0 0
36 38 2 0 0 0 0
36 59 1 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol
4.2 InChl
InChI=1S/C32H28O8/c1-37-21-5-7-23(27(34)13-21)19-9-18-11-25(29(36)15-30(18)39-16-19)26-10-17-3-4-20(33)12-31(17)40-32(26)24-8-6-22(38-2)14-28(24)35/h3-8,11-15,19,33-36H,9-10,16H2,1-2H3/t19-/m0/s1
4.3 InChlKey
HXDYGXYRNIPKRC-IBGZPJMESA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)[C@H]2CC3=CC(=C(C=C3OC2)O)C4=C(OC5=C(C4)C=CC(=C5)O)C6=C(C=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
