3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-3.5015 2.6116 -1.1237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 0.9062 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 -1.0055 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 0.0607 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1639 -1.1026 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 0.9042 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 0.0403 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 0.0405 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 0.9003 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 0.8653 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 0.0494 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7668 -0.3436 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1894 -0.4100 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 0.4489 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9067 -1.0646 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 1.1458 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 -0.7324 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 0.6561 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 -1.2220 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8761 -0.5276 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5429 -2.2210 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 1.5853 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 1.5237 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 -0.6307 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 -0.5910 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -0.6158 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -0.6193 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 1.5250 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.5972 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 1.4876 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0208 1.5378 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 -0.6104 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -0.5697 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 -0.1005 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0639 -0.2262 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5546 -1.5590 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 -1.2785 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8871 1.1902 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 -2.1455 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8652 -3.0574 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4929 -2.4536 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7562 -2.1077 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 7 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 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazole
4.2 InChl
InChI=1S/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3
4.3 InChlKey
UKVVEWLDHJDSNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OCCCCCCN2C=CN=C2)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
