3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
4.3000 2.8164 1.9196 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 3.7114 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8672 3.2772 -2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 0.4521 -0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 0.2482 1.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 1.3730 1.8942 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7308 -0.8157 2.3887 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 1.1577 2.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 -0.1247 3.2912 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 -1.8690 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 -0.3704 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 0.0766 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5618 -2.5333 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 -0.0695 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 1.7264 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 -4.0487 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 1.5750 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 1.0305 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -1.3023 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 -0.3388 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 0.8953 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 -1.4377 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 -4.7095 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 -0.4794 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 2.9190 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -0.2640 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -0.8405 -1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5078 -0.4089 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8137 -0.9855 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 0.1091 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3460 -0.7698 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -2.2429 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -2.1854 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -0.8306 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 0.8448 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -2.3068 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 -2.1190 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -4.4708 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1377 -4.2839 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 1.9950 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -2.1753 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 1.7615 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -2.4077 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1943 -4.5204 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5788 -4.3326 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7523 -5.7925 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 -1.0131 -2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9405 -0.2452 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 -1.2664 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 -0.8829 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 4.5225 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 1.9207 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
2 51 1 0 0 0 0
3 25 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 11 2 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 30 2 0 0 0 0
7 9 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 52 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
10 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
4.2 InChl
InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
4.3 InChlKey
ZEUXAIYYDDCIRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)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
