3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
4.3216 3.3613 -1.2679 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 3.3311 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 0.5727 0.8904 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 0.6993 -0.9739 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 1.6371 -1.6707 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -0.4397 -2.4738 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 1.6149 -2.7369 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 0.4054 -3.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 -0.0809 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -1.5864 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 -0.0054 1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -2.1515 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0093 1.9049 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 -0.1665 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -3.6751 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7522 1.9582 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 2.9604 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -1.3458 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 0.8662 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 -0.4637 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 -1.4951 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 0.7170 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -4.2387 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 -0.6190 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 -0.2386 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3317 -1.1660 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3576 -0.4041 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6894 -1.3314 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 0.3296 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 -0.9504 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 -2.0652 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6797 -1.8715 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 -0.9562 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 0.6239 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 -1.8568 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1363 -1.7242 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 -4.1144 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 -3.9727 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 3.8512 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 2.6684 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 -2.1692 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 1.7611 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 -2.4234 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 1.5246 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8512 -3.9843 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4388 -3.8456 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0525 -5.3295 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 -1.4693 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 3.7266 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7751 -0.1132 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3473 -1.7568 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2596 -1.0795 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 2.4640 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 49 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 9 2 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 29 2 0 0 0 0
6 8 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 53 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 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 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
30 52 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]imidazol-4-yl]methanol
4.2 InChl
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
4.3 InChlKey
PSIFNNKUMBGKDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)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
