3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.1466 0.8642 0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6150 -2.1844 0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -2.8660 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 2.7916 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 -1.5045 -1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 2.2757 -0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 -0.2803 0.0177 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6480 -1.3301 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -0.7164 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 0.1835 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 0.5421 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 -1.7525 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -0.9753 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 1.5549 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -0.4524 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 1.2595 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 1.2990 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 0.0355 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 -0.0123 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 1.6995 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0687 1.0638 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -3.1410 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 3.7406 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3435 -2.0947 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 -0.6866 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 -0.9364 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -2.2103 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 1.7643 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 -0.1646 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6471 -0.4563 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 2.5352 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 1.4069 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 1.9189 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -3.2527 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -2.8417 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9736 -4.1053 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 3.3845 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 3.9377 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 4.6740 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -2.9142 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8307 -1.3881 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 -2.5379 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 12 2 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-15(22-2)9-12(20)17(23-3)18(16)24-14/h4-7,9,14,20H,8H2,1-3H3/t14-/m0/s1
4.3 InChlKey
FEIYIVGWSITXPN-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2CC(=O)C3=C(C=C(C(=C3O2)OC)O)OC
4.5 lsomeric SMILES
COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)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
