3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-2.0468 -2.3696 1.5406 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 -1.8189 -1.9465 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 0.7682 -1.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 1.3626 -1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 2.0804 0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4568 2.5576 -0.7564 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 -0.6512 1.2997 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 1.4303 -0.4754 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 3.2465 -0.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0279 4.0559 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 3.6736 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 2.1938 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 2.8789 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 1.1415 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 2.1048 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -0.1527 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 -0.9404 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3986 0.4099 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 -0.7399 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 -1.8157 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -0.9972 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 -2.6548 2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 -1.1933 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 -0.0909 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 -1.9144 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 -1.4652 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1920 -0.9976 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 0.1049 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1869 -0.3485 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 -3.2827 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1206 -2.8335 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -3.7423 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 3.8099 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 5.1313 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 3.8063 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 3.8696 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 4.2298 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 1.5957 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 1.8346 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 3.7905 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 2.2877 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -2.8051 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -3.6333 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -2.1756 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 0.2702 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 -1.5954 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -0.7759 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4000 -1.3506 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6941 0.6106 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -0.1960 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -3.9903 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1001 -3.1916 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 -4.8076 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 2 0 0 0 0
7 16 1 0 0 0 0
7 20 2 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone
4.2 InChl
InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1
4.3 InChlKey
HYBZWVLPALMACV-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=NC(=C(S1)C2=CC=CC=C2F)C(=O)N3CCCC3CC4=NN=C(O4)C5=CC=CC=C5
4.5 lsomeric SMILES
CC1=NC(=C(S1)C2=CC=CC=C2F)C(=O)N3CCC[C@H]3CC4=NN=C(O4)C5=CC=CC=C5
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
