3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-3.6515 -2.4240 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 2.3698 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 0.0764 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 0.0826 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 0.0399 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 0.0332 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 1.2306 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -1.1845 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 -0.0279 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 -1.2185 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 1.1967 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5221 1.2174 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 -1.1970 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2069 -0.0642 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8951 1.1713 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 -1.2429 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5463 -0.0587 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 0.9577 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -0.7842 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0950 0.9728 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -0.7658 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 2.1869 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -2.1105 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 2.1820 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 -2.1267 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 -1.0816 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7602 0.4357 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 0.4246 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4570 2.0931 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3318 -2.2006 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6153 -0.0946 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -3.1339 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7008 2.2135 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-5-(2-phenylethyl)benzene-1,3-diol
4.2 InChl
InChI=1S/C15H16O2/c1-11-14(16)9-13(10-15(11)17)8-7-12-5-3-2-4-6-12/h2-6,9-10,16-17H,7-8H2,1H3
4.3 InChlKey
ZGLHZPWZOCCDAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O
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 |
| 连钱草 |
Glechomae Herba |
- |
7. 相关靶点
8. 相关疾病
