3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
2.0440 -2.3746 1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 -0.3711 1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 0.5336 0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 1.2635 -0.8065 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -2.5389 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 -3.9696 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -2.6710 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 -4.4750 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 -3.6310 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 -1.9790 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 -0.5842 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -0.1084 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 1.6184 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 2.9933 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 3.6812 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 2.9122 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 1.9501 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 3.1645 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 1.4926 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 1.2403 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4747 2.4547 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9514 0.7573 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 -0.4447 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 1.2712 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 -1.1329 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 0.5829 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 -0.6190 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 -1.0166 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -1.8971 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -4.0182 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -4.5853 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 -3.1068 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 -1.7150 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 -5.5424 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -4.3427 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -3.0717 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 -4.2495 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 -2.6213 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0706 -1.9688 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 0.5535 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 -0.6822 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 2.9996 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 3.6053 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 3.8095 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 4.6938 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 1.7455 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 3.9101 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8994 0.4929 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 2.6633 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 2.2068 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4482 -2.0642 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 0.9833 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3228 -1.1527 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3012 -2.7513 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 54 1 0 0 0 0
2 28 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 12 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
4.2 InChl
InChI=1S/C24H26N2O2/c27-24(28)22-8-4-3-7-21(22)19-12-9-17(10-13-19)11-14-23-25-16-20(26-23)15-18-5-1-2-6-18/h3-4,7-10,12-13,16,18H,1-2,5-6,11,14-15H2,(H,25,26)(H,27,28)
4.3 InChlKey
OENIXTHWZWFYIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O
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
