3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-2.1459 -1.0481 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 -1.8126 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 2.1093 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 0.4402 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -0.1811 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 1.2966 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8948 -0.4988 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 0.8726 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 -0.4354 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 -0.6375 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 1.7970 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 -1.3943 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 1.3421 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 0.4458 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -0.9217 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0939 0.9608 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 -2.3351 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 1.9804 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 -1.5008 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 -0.1568 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 0.1274 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 -0.5052 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 -1.7065 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -0.0839 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 2.8620 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 -2.4620 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 2.4135 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -1.5299 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -2.9234 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 -2.9899 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1377 2.4488 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 13 2 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 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-2,2-dimethylchromene-6-carboxylic acid
4.2 InChl
InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h4-7H,1-3H3,(H,14,15)
4.3 InChlKey
WVJWSWIKHOYGHH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)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 |
| 峨眉唐松草 |
Omei Meadowrue |
Thalictrum omeiense |
| 香唐松草 |
Tibetan Meadowrue |
Thalictrum foetidum |
7. 相关靶点
8. 相关疾病
