3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.4621 -0.6619 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9824 3.1410 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 -0.3747 -2.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7622 -0.6015 2.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8079 -2.5541 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 0.4034 0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0528 1.7463 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 0.0887 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 2.0089 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 0.8161 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 -0.4525 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -0.1134 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 0.0009 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 0.9542 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 -1.5846 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -0.2893 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -0.4036 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 -1.4490 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 -0.1830 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 -0.4917 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 0.4298 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 2.5541 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 1.7664 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -0.0470 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 0.1456 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 1.9318 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1860 -2.5731 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6641 -0.0681 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 -0.7176 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 -0.2061 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6642 -0.7914 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 -2.2766 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 19 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,5-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O5/c16-9-1-2-12-13(19)7-14(20-15(12)6-9)8-3-10(17)5-11(18)4-8/h1-6,14,16-18H,7H2/t14-/m0/s1
4.3 InChlKey
OVSYWZXDPOVKQU-AWEZNQCLSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=CC(=C3)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=CC(=C3)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
