3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-2.5778 0.8756 0.8588 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.9013 -0.8985 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 -1.3955 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 -2.4628 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 -1.5419 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -3.8952 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 -1.9453 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 -2.5308 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -0.0939 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -4.6082 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 2.0563 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 0.5633 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 3.3140 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 3.7886 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 2.7654 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 2.7687 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 1.8160 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 0.8730 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 1.8224 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 0.8698 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 -0.1091 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 0.2784 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 -0.7189 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 -2.3371 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2318 -2.0541 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 -1.5706 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 -1.9396 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 -3.8469 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 -4.5288 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 -2.6248 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 -0.9651 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -1.8538 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 -1.5730 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -2.7844 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 -3.2843 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -4.7084 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 -5.6179 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4570 -4.0921 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 0.7421 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 0.1421 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 3.2142 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 4.1049 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 4.0294 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 4.7263 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1042 3.5013 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 1.8039 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 1.8382 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 0.1395 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 1.3213 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6696 -0.4563 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 -3.3624 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 -2.8480 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 39 1 0 0 0 0
2 11 2 0 0 0 0
2 12 1 0 0 0 0
3 21 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 2 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine
4.2 InChl
InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25)
4.3 InChlKey
WVAKRQOMAINQPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=N3
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
