3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.0411 0.2563 0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9077 -0.7286 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 1.6225 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -0.1122 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 1.3854 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 0.1662 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 0.0852 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -2.1887 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -0.7482 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 1.2538 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 -1.0020 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 1.1727 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 -1.0832 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 0.0041 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 -0.0832 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 2.4248 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2915 1.9636 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -0.3075 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 -0.5343 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 1.9691 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 1.6954 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 0.1659 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 0.8584 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -0.8813 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -2.7450 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 -2.2676 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 -2.7124 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 0.2501 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1376 -1.3559 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -1.1847 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 2.1952 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 -1.8569 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 2.0273 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -1.9980 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 0.8995 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 -0.4726 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 -0.7417 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
4.2 InChl
InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
4.3 InChlKey
SLKPBCXNFNIJSV-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2(CCCC2(C)C)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C
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 |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 北五味 |
fruit of Chinese Nmagnoliavine |
Fructus Schiandrae |
| 北五味子 |
Schisandrae Chinensis Fructus |
- |
| 侧柏叶 |
leafy twigs of Oriental Arborvitae |
Cacumen et Folium Biotae |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 陈皮 |
Dried Tangerine Peel |
Pericarpium Citri Reticulatae |
| 当归 |
root of Chinese Angelica |
Radix Angelicae sinensis |
| 地耳草 |
all - grass of Japanese St. Johnswort |
Herba Hyperici Japonici |
| 防风 |
root of Divaricate Saposhnikovia |
Radix Saposhnikoviae divaricatae |
| 覆盆子 |
Rubi Fructus |
- |
7. 相关靶点
8. 相关疾病
