3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
9.4755 -3.7652 -1.2950 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4252 -4.5605 0.7398 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6886 -3.4777 -0.0266 F 0 0 0 0 0 0 0 0 0 0 0 0
-12.9621 -2.5430 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0177 -3.0953 0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 1.7348 -2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5987 -2.3253 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 1.5233 -0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 2.0806 0.9240 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 2.3137 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7259 -0.7598 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0025 0.1956 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7839 -1.5987 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4123 0.7359 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3160 -1.3037 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9459 1.0363 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1844 -1.0392 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 0.4972 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7300 1.0318 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 0.2393 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6668 -2.3312 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 1.3085 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 0.5159 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 1.0504 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 1.3440 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5373 1.2548 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 1.7225 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 1.8853 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3453 1.9798 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 1.4942 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 1.8398 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 1.9440 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7012 2.4826 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4713 1.2057 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7811 0.7476 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 0.4772 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4963 -0.4388 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5917 -0.7093 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9017 -1.1672 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0377 -3.5262 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5509 -1.0321 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2040 0.4714 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9678 -2.6685 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9741 -1.3922 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6447 1.0746 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0470 1.3163 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0913 -1.6581 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6803 -1.8838 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7543 2.1048 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7645 0.8434 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8239 -0.2457 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3209 -1.0749 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 1.2441 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 -0.1807 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 1.7508 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 0.2844 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3096 -3.3798 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 0.9627 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 1.8230 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 2.2676 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 1.2374 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 2.4670 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0954 3.2534 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 2.8651 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4703 1.3067 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6418 0.8221 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7343 -0.7911 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9067 -1.2635 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 57 1 0 0 0 0
5 21 2 0 0 0 0
6 32 2 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
9 28 2 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 62 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
20 23 2 0 0 0 0
20 54 1 0 0 0 0
22 24 2 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
4.2 InChl
InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)
4.3 InChlKey
KFGSQOIWOCDWAS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=CN4C=C(N=C4C=C3)C(=O)NCC5=CC=C(C=C5)OC(F)(F)F
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
