3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.1451 -0.7573 0.0608 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 3.4689 -0.6546 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 1.8401 -0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 2.2723 1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -3.8762 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 0.1529 0.5478 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -1.7932 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 -4.3120 -1.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -2.0516 -0.2733 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4567 -2.6740 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 -0.7713 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4694 -1.6548 2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -0.4043 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 1.4881 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 3.1947 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 -2.7431 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -2.3312 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 3.4438 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 3.3678 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 4.1240 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -3.0421 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 -1.0237 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 -2.2845 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7386 0.0367 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 1.2650 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 -0.1671 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 2.2894 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5524 0.8573 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 2.0856 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 -2.7742 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -3.5248 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 -3.0648 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 -0.2956 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8169 -1.0121 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 -2.1080 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4380 -1.3765 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3148 -0.6444 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 0.3358 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -0.8978 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 3.6001 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 2.6071 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 4.3497 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 3.1416 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.6685 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 4.3855 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 3.7701 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 4.2415 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 5.1352 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 -2.6479 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 -4.8094 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -4.8416 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 1.4452 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 -1.1168 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2811 0.6991 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1766 2.8835 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 21 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S)-3-[[3-amino-5-(3-fluorophenyl)thiophene-2-carbonyl]amino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C21H26FN3O3S/c1-21(2,3)28-20(27)25-9-5-8-15(12-25)24-19(26)18-16(23)11-17(29-18)13-6-4-7-14(22)10-13/h4,6-7,10-11,15H,5,8-9,12,23H2,1-3H3,(H,24,26)/t15-/m0/s1
4.3 InChlKey
ZGIZPVQETUSLGC-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)N
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](C1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)N
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
