3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.2089 0.6711 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 -3.0289 0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -2.1013 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 2.5421 -0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 -1.7763 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 2.0167 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -0.5226 -0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5893 -1.6417 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 -0.7719 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 0.4681 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 -1.9258 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 -0.1936 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 1.5843 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 -0.9062 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 0.2093 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 1.4526 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -0.8375 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 0.7662 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 2.9216 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 0.0765 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 1.0817 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 -0.5220 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 0.4376 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -0.8116 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 -2.5560 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 -1.3625 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1689 1.2661 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 3.0968 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 3.7488 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 2.9787 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 -0.9133 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8710 0.7655 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 0.2636 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 -1.0158 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 0.6789 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 -1.9550 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 2.4345 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7134 -2.1122 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 2.3600 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)10-5-9(18)3-4-11(10)19/h3-5,13,18-19,21-22H,6H2,1-2H3/t13-/m0/s1
4.3 InChlKey
DLAILIPOGIKSMK-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=CC(=C3)O)O)C)O
4.5 lsomeric SMILES
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)O)O)C)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
