3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-3.0678 1.9161 -1.6195 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 -2.9777 -0.1351 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 3.7987 -0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 -0.3925 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 -1.8189 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 -2.2829 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 0.7509 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 -0.2561 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 -0.2903 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -3.6929 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -2.4298 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 -1.3780 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 0.7970 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 1.6640 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 1.8316 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 2.6988 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 2.7825 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 1.9059 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 0.6871 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 0.6243 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 -0.3561 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8037 -0.5140 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0331 -1.4943 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 -1.5732 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1094 -2.5579 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -1.9404 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 -0.4252 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 0.7406 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8346 -0.9884 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 0.6171 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 -1.1378 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -0.2817 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -3.6664 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 -4.3984 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 -4.0983 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0147 -2.9354 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 -3.0193 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 -1.4620 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 -1.8503 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 -1.2077 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -0.4225 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4388 0.0632 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 1.6493 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 3.4331 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 2.8197 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3730 2.0194 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 4.3559 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 -0.3060 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 -0.5773 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0237 -2.3108 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
4.2 InChl
InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
4.3 InChlKey
HQVZOORKDNCGCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl
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
