3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
11.0670 -0.8717 -1.3241 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.0667 0.8751 -1.3234 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 1.9791 1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 -1.9806 1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 0.5305 0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8158 -0.5311 0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 0.3606 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -0.3618 -0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 1.0363 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 -1.0379 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 -0.7108 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 0.7098 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -0.7159 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.7128 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 0.8954 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4863 -0.8965 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 -0.0276 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 0.0271 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0429 0.2028 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0430 -0.2026 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2283 -1.0326 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2279 1.0335 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1020 1.1066 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1024 -1.1059 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4727 -1.3643 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4721 1.3662 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3464 0.7749 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 -0.7734 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5318 -0.4606 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5316 0.4627 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 2.1136 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 -2.1151 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 -1.4271 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 -0.8431 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -0.8653 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 -1.4186 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 0.8427 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 1.4261 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 1.4155 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 0.8614 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -0.5734 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 0.5727 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 -0.1727 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 -0.9846 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 0.1731 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 0.9836 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4367 -1.7735 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4360 1.7741 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9629 2.0705 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9636 -2.0703 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6046 -2.3330 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6038 2.3352 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1627 1.4890 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1632 -1.4872 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 42 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenoxy)-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]acetamide
4.2 InChl
InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)
4.3 InChlKey
HJGMCDHQPXTGAV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1NC(=O)COC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)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
