3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.9013 -1.2287 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 2.7606 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3653 -0.8527 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 -0.2932 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 1.1432 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 1.5608 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1796 0.4677 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -0.8423 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 -0.6988 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 -0.4553 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 0.7321 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -1.8530 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -0.2807 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -1.5719 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 0.0120 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0846 1.4002 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3169 1.8540 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 1.2178 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 1.7659 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4684 -1.7355 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 -0.6530 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 -0.0512 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 -1.4828 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8869 0.2240 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 -0.2705 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 1.7389 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 -2.8660 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 3.4357 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 -2.3730 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 2.0314 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 1.8531 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1160 1.3102 0.5786 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 6 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 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 6 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 19 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
4.2 InChl
InChI=1S/C13H16O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6,11,15H,7H2,1-3H3
4.3 InChlKey
RNNQKZPVFGNIMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)OC(CC2O)(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
