3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-5.5309 -1.1779 0.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -1.0467 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2621 0.7927 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0339 -0.2209 1.1652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5095 0.9782 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7378 1.3737 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4552 2.1240 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 -0.3026 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 -0.4954 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 -1.6861 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 0.5101 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -1.8714 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 0.3249 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6820 -0.8658 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 -0.2717 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 0.9376 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 0.1179 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 0.5426 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -0.0742 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3574 0.3110 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 1.1900 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0989 0.7716 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 1.8686 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3794 3.1201 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 2.0005 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 -2.4837 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 1.4483 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 -1.0403 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 -0.7502 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -2.8010 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 1.1209 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 1.6764 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 1.4258 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0929 0.8769 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 0.5352 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2597 1.2442 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1234 -0.4265 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3537 0.3788 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
3 36 1 0 0 0 0
4 19 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone
4.2 InChl
InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)
4.3 InChlKey
ACQBHJXEAYTHCY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)C2=CC=C(C=C2)OCCCC3=CN=CN3
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
