3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-2.8875 1.8715 0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5816 1.3646 -1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 3.7269 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 0.2467 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 -0.4566 2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 3.4767 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -3.7547 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -4.3561 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -0.2644 2.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4275 -0.8493 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7010 -0.7867 -3.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 2.0027 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6787 0.9687 -0.5461 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2306 -0.4553 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0170 3.4432 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 1.5172 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 -1.4651 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 -0.7573 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 0.3441 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 2.3282 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 0.7932 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -0.0178 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 1.9662 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 0.4100 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 -2.7768 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 -2.0691 -2.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 -3.0789 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 -0.2966 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -0.1046 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 0.2602 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 -0.1154 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5666 -0.6534 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8827 -0.2685 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2176 -0.6250 -2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0574 -0.8169 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 -1.6374 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 4.2482 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 -3.3624 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 1.8243 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 0.9989 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 4.1731 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4692 3.6082 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 -1.1739 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 0.0126 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 -0.9233 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4728 2.5607 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1877 0.6247 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -2.2909 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 0.4053 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2818 4.6430 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2305 -0.1197 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0982 -1.0944 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -2.1469 3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 -1.4021 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -2.3301 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 5.1230 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 3.6986 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 4.6252 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -4.3752 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 -2.6585 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2779 -2.9826 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4752 -4.2631 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9773 -0.7098 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6406 -1.0328 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 25 1 0 0 0 0
7 38 1 0 0 0 0
8 27 1 0 0 0 0
8 59 1 0 0 0 0
9 31 2 0 0 0 0
10 32 1 0 0 0 0
10 63 1 0 0 0 0
11 34 1 0 0 0 0
11 64 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
18 26 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 30 2 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 51 1 0 0 0 0
34 35 2 0 0 0 0
35 52 1 0 0 0 0
36 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
37 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m1/s1
4.3 InChlKey
WXNJNHFYIWEHIL-RSXGOPAZSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)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
