3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-5.4246 -0.5964 -0.1901 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 3.3000 -0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -1.1852 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 -0.0165 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 -1.3217 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 1.3067 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5157 -0.0108 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 1.1916 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -2.4863 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 -0.9537 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 -0.1550 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 2.5231 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5583 -0.1674 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -0.2797 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 -0.3040 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1052 -0.4163 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -0.4284 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 -0.2526 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 0.1126 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 -1.7764 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 -2.0191 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 1.7552 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 1.9950 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 -2.4236 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 -3.3439 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 -2.6958 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0173 -0.8181 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -0.0716 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 -1.8120 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 2.4365 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6532 3.0569 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 -0.0715 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -0.2720 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 4.1605 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4053 -0.3119 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 -0.5122 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 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 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methanol
4.2 InChl
InChI=1S/C15H19ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,17H,7-10H2,1-2H3
4.3 InChlKey
ZTRTWRMYWVEPEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CO)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
