3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
1.7254 -3.4562 -0.3048 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 -3.8027 -0.1805 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 -1.3551 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 -0.6195 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 -0.4007 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 -2.6149 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 -0.5368 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 0.2698 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -0.0143 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -0.2694 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 0.7565 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 1.2955 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 0.1514 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 1.1333 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 0.6737 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 0.5942 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9842 1.4914 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 2.2195 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 2.9676 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7666 1.5168 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -1.7597 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -2.3688 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4965 -0.9792 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 0.1459 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 -0.0686 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -0.8109 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 0.2132 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 1.6701 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 1.1426 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 0.7106 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6045 1.0257 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 1.4032 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 3.0582 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 2.6687 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 3.4732 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7497 3.4715 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 3.0907 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 0.7003 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5971 2.2257 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 1.0949 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 21 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 15 2 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,2-dichloro-1-(4-ethylphenyl)ethyl]-4-ethylbenzene
4.2 InChl
InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3
4.3 InChlKey
QFMDFTQOJHFVNR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(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
