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
0.3361 0.8043 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 -2.6992 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 -3.0122 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6902 2.6699 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 1.0519 0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4467 -0.3074 -0.4183 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0832 -1.5907 0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9069 0.0571 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -1.8790 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -0.6928 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 0.5793 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 0.1738 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 0.2730 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 -0.8392 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 1.7098 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 1.5665 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 0.2945 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 0.5081 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7509 0.6073 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 0.7250 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 -0.4361 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -1.5021 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 0.0076 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 0.1974 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -1.8207 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 2.7006 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -3.4617 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 0.1799 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 0.5966 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1373 0.7776 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 3.4643 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3307 1.0897 -0.5824 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 7 1 0 0 0 0
2 27 1 0 0 0 0
3 9 2 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 20 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
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 18 1 0 0 0 0
12 23 1 0 0 0 0
13 19 2 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1
4.3 InChlKey
VRTGGIJPIYOHGT-LSDHHAIUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)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
