3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-2.1281 4.0733 1.1140 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 -4.2176 -1.4633 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2586 1.5393 1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 0.4673 -1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 0.8556 1.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 1.8295 -0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 0.0830 0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 1.6904 0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 -0.2782 0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -1.2677 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 0.0542 -0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9360 -1.5011 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2180 -2.4341 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 -2.8426 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -3.7741 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 -3.9986 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 3.0447 -0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2635 1.2078 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 1.4703 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 3.5926 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 2.3464 -2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 2.8108 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 0.2900 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6247 0.2588 1.0050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3006 1.8300 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4181 3.0507 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 1.6618 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2214 0.7438 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8008 -1.7298 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 -0.5809 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 -0.6403 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 -1.7500 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -1.8689 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -2.9785 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 -3.0380 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 -1.2242 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 0.1948 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -1.4912 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 -0.7231 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 -2.2866 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 -2.4781 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 -3.0037 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 -2.8213 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 -3.8064 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -4.5872 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5115 -4.9344 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -4.1098 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 3.7421 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4637 1.7149 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 0.4056 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2564 4.2364 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 4.1733 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 1.8523 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 2.5639 -4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 0.0348 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 -0.3674 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 3.3898 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2022 2.3458 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 1.6566 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9348 2.0783 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6481 -0.0228 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -2.0705 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6853 -2.1880 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7352 -2.1037 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 0.2616 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 -1.7153 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -1.9156 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6807 -3.8887 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 35 1 0 0 0 0
3 18 2 0 0 0 0
4 23 2 0 0 0 0
5 28 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 55 1 0 0 0 0
8 22 2 0 0 0 0
8 25 1 0 0 0 0
9 24 1 0 0 0 0
9 29 1 0 0 0 0
9 61 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
12 14 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
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 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
4.2 InChl
InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
4.3 InChlKey
UFPFGVNKHCLJJO-SSKFGXFMSA-N
4.4 Canonical SMILES
CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C3=NC(=CS3)C(=O)C4=CC=C(C=C4)F)NC
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC=C(C=C4)F)NC
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
