3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-1.9422 -1.2580 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7478 2.6388 -0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 1.1919 1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 -0.1838 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 1.0825 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 0.3664 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 1.4756 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 -0.9348 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 0.0683 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -0.6836 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 0.6121 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -0.4546 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 -1.9994 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -1.7587 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 -0.2012 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2778 0.0383 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1686 1.9150 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 0.9209 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 -0.8567 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 0.8214 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 0.4087 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 -1.6048 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 -0.9312 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 0.0639 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 1.6252 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 -3.0194 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -2.5971 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7339 0.6720 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -1.0448 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 0.2050 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -0.8165 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 1.3116 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 7 2 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
8 13 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-hydroxyethyl)-2,2-dimethyl-3H-chromen-4-one
4.2 InChl
InChI=1S/C13H16O3/c1-13(2)8-11(15)10-7-9(5-6-14)3-4-12(10)16-13/h3-4,7,14H,5-6,8H2,1-2H3
4.3 InChlKey
SFCUNKIVPDRXGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(=O)C2=C(O1)C=CC(=C2)CCO)C
4.5 lsomeric SMILES
-
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
