3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
4.8491 1.6516 0.0303 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 -1.7605 0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -3.2113 -1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 -0.7817 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8926 -1.2808 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 0.6191 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 0.0026 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 1.0732 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -0.6662 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 -1.7442 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 0.1878 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 2.3525 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 1.4760 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 2.5512 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 -0.9664 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 1.7123 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 3.9302 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 1.3118 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 -2.8605 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 -3.5968 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 -1.8868 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 -1.8570 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4268 0.5529 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 1.3027 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -1.6430 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 0.0124 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 -0.2857 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 -2.7398 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 -1.3818 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 -1.8555 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 3.1725 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -1.5765 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 -0.6915 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 1.2191 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 2.7650 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 3.9454 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 4.3245 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 4.6244 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9501 1.8697 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 0.2475 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -2.9488 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -4.4756 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -3.9299 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 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 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-(2-chloroethyl)-2,2,6-trimethyl-1,3-dihydroinden-4-yl]methyl acetate
4.2 InChl
InChI=1S/C17H23ClO2/c1-11-7-13-8-17(3,4)9-15(13)16(10-20-12(2)19)14(11)5-6-18/h7H,5-6,8-10H2,1-4H3
4.3 InChlKey
WANIATYIDLNRPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(CC(C2)(C)C)C(=C1CCCl)COC(=O)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
