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
-1.8524 -1.0371 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 -1.5298 -0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 1.1449 0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -0.2559 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 1.1956 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -0.4381 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 0.9070 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8449 -0.9482 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 -0.3406 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 1.7468 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4839 -1.2522 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 1.4321 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -0.7244 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 0.6170 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 -2.2215 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7843 1.7044 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7264 1.8158 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 -2.0031 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 -0.9381 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 -0.4694 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2622 0.1103 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -1.3850 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 0.1655 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 2.7912 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 -2.2993 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 2.4779 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -2.8968 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -1.5127 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 -2.8145 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 2.5408 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 0.9433 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 2.0769 -0.5891 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 13 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 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 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 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 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
15 27 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
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-2,2-dimethylchromene
4.2 InChl
InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
4.3 InChlKey
PTIDGSWTMLSGAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC(=C(C=C2O1)OC)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 长叶千里光 |
Longleaf Groundsel |
Senecio longifolius |
| 熊耳草 |
Mexican Ageratum |
Ageratum houstonianum |
7. 相关靶点
8. 相关疾病
