3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
7.5075 -1.4279 -0.0498 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5950 -2.5747 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 -0.1275 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -2.0075 -0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 4.2463 0.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 0.7555 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 1.3084 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 0.2399 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 2.2321 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 -0.9370 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 -1.4856 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 1.6051 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 1.6252 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3944 -1.0640 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 2.3956 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 2.1301 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 0.9743 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3296 1.7283 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 -1.2598 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 -0.9911 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -2.2652 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 0.4130 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4682 1.1668 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 3.6991 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 3.4455 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 -1.3827 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 -1.1141 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4039 0.5092 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1733 -1.3100 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -2.9291 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -3.7348 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 -3.8633 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 0.1935 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 1.5809 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 0.4658 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 1.8569 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 3.1352 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 2.5888 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 2.0192 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7327 1.5423 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 0.8915 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 2.2394 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 -1.3186 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 -0.8386 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9288 -0.1007 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6259 1.2410 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 4.3583 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 3.9041 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9875 -1.5349 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0521 -1.0573 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2896 0.0707 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 -3.2581 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -4.7319 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 -4.4849 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 -4.3097 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 -2.1981 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 32 1 0 0 0 0
2 56 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 11 2 0 0 0 0
5 24 2 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
16 25 2 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 26 1 0 0 0 0
19 43 1 0 0 0 0
20 27 2 0 0 0 0
20 44 1 0 0 0 0
21 30 3 0 0 0 0
22 28 2 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-yn-1-ol
4.2 InChl
InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2
4.3 InChlKey
QSUSKMBNZQHHPA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCN2C(=NC(=C2C3=CC=NC=C3)C4=CC=C(C=C4)F)C#CCCO
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
