3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-1.9439 -0.8681 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 -2.8154 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 1.5999 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 0.1407 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 1.5747 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -0.4814 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2207 0.8526 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -0.1099 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 -0.1122 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 1.9150 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 1.1512 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -1.5089 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 0.1232 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -1.2061 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 0.4402 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5197 -0.6956 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 2.3626 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 0.5646 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 -1.1421 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 0.0221 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 0.0183 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 -1.1447 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 0.5619 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 2.9520 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 2.1908 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 -2.0343 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -2.8444 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -1.3025 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -0.2764 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 -1.3022 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 17 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(8-hydroxy-2,2-dimethylchromen-6-yl)ethanone
4.2 InChl
InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)11(15)7-10/h4-7,15H,1-3H3
4.3 InChlKey
ZGQPPXFOPXPHJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C(=C1)O)OC(C=C2)(C)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
